Change search
Refine search result
1234567 51 - 100 of 937
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Rows per page
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sort
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
  • Standard (Relevance)
  • Author A-Ö
  • Author Ö-A
  • Title A-Ö
  • Title Ö-A
  • Publication type A-Ö
  • Publication type Ö-A
  • Issued (Oldest first)
  • Issued (Newest first)
  • Created (Oldest first)
  • Created (Newest first)
  • Last updated (Oldest first)
  • Last updated (Newest first)
  • Disputation date (earliest first)
  • Disputation date (latest first)
Select
The maximal number of hits you can export is 250. When you want to export more records please use the Create feeds function.
  • 51.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Isaev, P. A.
    Moscow State Institute of Steel and Alloys.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Vekilov, Y. K.
    Moscow State Institute of Steel and Alloys.
    Abrikosov, I. A.
    Linköping University.
    Ab Initio Studies of the Energy Characteristics and Magnetic Properties of Point Defects in GaAs2005In: Physics of the solid state, ISSN 1063-7834, E-ISSN 1090-6460, Vol. 47, no 10, p. 1831-1836Article in journal (Refereed)
    Abstract [en]

    The formation energies of intrinsic point defects and solution energies of transition metal impurities in gallium arsenide are determined on the basis of ab initio calculations using the method of a locally self-consistent Green's function, which is a generalization of the coherent potential approximation. Based on the calculated energies, the conclusion is made that the As-Ga antisite defect is the most common intrinsic defect in GaAs. Calculations showed that transition metal impurities, except for Ni, preferentially occupy gallium sites substitutionally. The magnetic moments of impurity atoms are calculated as a function of the chemical environment. It is shown that, in compensated GaAs, Mn atoms tend to form clusters.

  • 52.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Diffusion of Interstitial Mn in the Dilute Magnetic Semiconductor (Ga,Mn)As: The Effect of a Charge State2008In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 101, no 17, p. 177204-Article in journal (Refereed)
    Abstract [en]

    Migration barriers for diffusion of interstitial Mn in the dilute magnetic semiconductor (Ga,Mn)As are studied using first-principles calculations. The diffusion pathway goes through two types of interstitial sites: As coordinated and Ga coordinated. The energy profile along the path is found to depend on the ratio of concentrations between substitutional and interstitial Mn in GaAs. Two regions of distinctly different behavior, corresponding to n-type and p-type (Ga,Mn)As, are identified. The difference in mobility is a reflection of the change in the charge state of Mn interstitials (double donors) that occurs in the presence of substitutional Mn impurities (acceptors). In addition, substitutional Mn impurities are shown to act as traps for interstitial Mn. The effective migration barrier for the positively doubly charged Mn interstitials in p-type (Ga,Mn)As is estimated to vary from 0.55 to about 0.95 eV.

  • 53.
    Baykov, Vitaly
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Smirnova, E. A.
    Department of Theoretical Physics of Steel and Alloys, Moscow.
    Abrikosov, I. A.
    Department of Physics and Measurement Technology, Linköping University.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Magnetic properties of 3d impurities in GaAs2007In: Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, E-ISSN 1873-4766, Vol. 310, no 2, p. 2120-2122Article in journal (Refereed)
    Abstract [en]

    Electronic structure, thermodynamic, and magnetic properties of 3d-transition metal (TM) impurities in GaAs have been studied from first principles using Green's function approach. The studied TM impurities (V, Cr, Mn, and Fe) are found to form substitutional alloys on the Ga sublattice. The possibility of raising the Curie temperature TC in (GaMn) As by co-doping it with Cr impurities was examined on the basis of total energy difference between the disordered local moment (DLM) and the ferromagnetically ordered (FM) spin configurations. The calculated Curie temperature and magnetic moment have maxima for GaAs doped with Cr and Mn. The magnetic properties of Mn-doped GaAs are shown to be more sensitive to antisite As defects than those of Cr-doped GaAs. However, the Cr impurities are sensitive to the presence of acceptor defects, such as vacancies on the Ga sublattice. The investigation of the electronic structure of pseudo-ternary alloys (Ga(1-x-y)MnxCry) As has shown a mutual compensation of Mn and Cr impurities. Therefore, in order to reach the highest critical temperature, GaAs has to be separately doped with Cr or Mn impurities. The GaAs doped with Fe is found to be non-ferromagnetic.

  • 54. Bednarska, Joanna
    et al.
    Zalesny, Robert
    Wielgus, Malgorzata
    Jedrzejewska, Beata
    Puttreddy, Rakesh
    Rissanen, Kari
    Bartkowiak, Wojciech
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Osmialowski, Borys
    Two-photon absorption of BF2-carrying compounds: insights from theory and experiment2017In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 19, no 8, p. 5705-5708Article in journal (Refereed)
    Abstract [en]

    This communication presents a structure-property study of a few novel pyridine-based difluoroborate compounds with a N-BF2-O core, which exhibit outstanding fluorescence properties. To exploit their potential for two-photon bioimaging, relationships between the two-photon action cross section and systematic structural modifications have been investigated and unravelled.

  • 55.
    Belonoshko, Anatoly
    et al.
    KTH, School of Engineering Sciences (SCI), Physics, Condensed Matter Theory.
    Fu, Jie
    Ningbo Univ, Dept Phys, Fac Sci, Ningbo 315211, Zhejiang, Peoples R China..
    Bryk, Taras
    Natl Acad Sci Ukraine, Inst Condensed Matter Phys, UA-79011 Lvov, Ukraine..
    Simak, Sergei, I
    Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
    Mattesini, Maurizio
    Univ Complutense Madrid, Dept Earths Phys & Astrophys, E-28040 Madrid, Spain.;UCM, CSIC, Fac Ciencias Fis, Inst Geociencias, Plaza Ciencias 1, Madrid 28040, Spain..
    Low viscosity of the Earth's inner core2019In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, article id 2483Article in journal (Refereed)
    Abstract [en]

    The Earth's solid inner core is a highly attenuating medium. It consists mainly of iron. The high attenuation of sound wave propagation in the inner core is at odds with the widely accepted paradigm of hexagonal close-packed phase stability under inner core conditions, because sound waves propagate through the hexagonal iron without energy dissipation. Here we show by first-principles molecular dynamics that the body-centered cubic phase of iron, recently demonstrated to be thermodynamically stable under the inner core conditions, is considerably less elastic than the hexagonal phase. Being a crystalline phase, the body-centered cubic phase of iron possesses the viscosity close to that of a liquid iron. The high attenuation of sound in the inner core is due to the unique diffusion characteristic of the body-centered cubic phase. The low viscosity of iron in the inner core enables the convection and resolves a number of controversies.

  • 56. Bencsik, G.
    et al.
    Janáky, C.
    Kriván, E.
    Lukács, Z.
    Endrődi, Balázs
    Visy, C.
    Conducting polymer based multifunctional composite electrodes2009In: Reaction Kinetics and Catalysis Letters, Vol. 96, p. 421-428Article in journal (Refereed)
    Abstract [en]

    In this paper, we report a novel pattern of composite electrocatalysts. PPy/iron-oxalate films exhibit photo-electrochemical activity. The PPy/B12 composite electrode on stainless steal (SS) support shows high catalytic activity in the electrochemical reduction of methylviologen. Thin polymer layers filled with magnetite particles can be applicable in magneto-selective electrochemical reactions.

    In this paper, we report a novel pattern of composite electrocatalysts. PPy/iron-oxalate films exhibit photo-electrochemical activity. The PPy/B12 composite electrode on stainless steal (SS) support shows high catalytic activity in the electrochemical reduction of methylviologen. Thin polymer layers filled with magnetite particles can be applicable in magneto-selective electrochemical reactions.

  • 57. Bencsik, Gábor
    et al.
    Janáky, Csaba
    Endrődi, Balázs
    University of Szeged, Hungary.
    Visy, Csaba
    Electrocatalytic properties of the polypyrrole/magnetite hybrid modified electrode towards the reduction of hydrogen peroxide in the presence of dissolved oxygen2012In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 73, p. 53-58Article in journal (Refereed)
    Abstract [en]

    In this study, we report on the electrocatalytic behaviour of a polypyrrole/magnetite hybrid electrode towards the reduction of hydrogen peroxide. The electrocatalytic activity of the composite electrode was demonstrated by cyclic voltammetric and chrono-amperometric measurements in comparison with the identically prepared neat polymer film. The stationary reduction currents, measured at an appropriately chosen potential (here at E = -0.3 V), plotted against the peroxide concentration gave a perfect linear correlation in nitrogen atmosphere in the micromolar concentration range. The performance of the composite electrode was not affected by the presence of sulphate, nitrate or chloride anions. In the presence of dissolved oxygen a complex electrocatalytic activity was observed, involving the reduction of both oxygen and H2O2. However, a linear dependence was found also in oxygen containing media, although with much higher currents, but with the same slope (even at different oxygen concentrations). This fact may trigger the development of such hybrid electrodes towards hydrogen peroxide sensors in different aqueous (including natural) samples.

  • 58.
    Benselfelt, Tobias
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Design of Cellulose-based Materials by Supramolecular Assemblies2019Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Due to climate change and plastic pollution, there is an increasing demand for bio-based materials with similar properties to those of common plastics yet biodegradable. In this respect, cellulose is a strong candidate that is already being refined on a large industrial scale, but the properties differ significantly from those of common plastics in terms of shapeability and water-resilience.

    This thesis investigates how supramolecular interactions can be used to tailor the properties of cellulose-based materials by modifying cellulose surfaces or control the assembly of cellulose nanofibrils (CNFs). Most of the work is a fundamental study on interactions in aqueous environments, but some material concepts are presented and potential applications are discussed.

    The first part deals with the modification of cellulose by the spontaneous adsorption of xyloglucan or polyelectrolytes. The results indicate that xyloglucan adsorbs to cellulose due to the increased entropy of water released from the surfaces, which is similar to the increased entropy of released counter-ions that drives polyelectrolyte adsorption. The polyelectrolyte adsorption depends on the charge of the cellulose up to a limit after which the charge density affects only the first adsorbed layer in a multilayer formation.

    Latex nanoparticles with polyelectrolyte coronas can be adsorbed onto cellulose in order to prepare hydrophobic cellulose surfaces with strong and ductile wet adhesion, provided the glass transition of the core is below the ambient temperature.

    The second part of the thesis seeks to explain the interactions between different types of cellulose nanofibrils in the presence of different ions, using a model consisting of ion-ion correlation and specific ion effects, which can be employed to rationally design water-resilient and transparent nanocellulose films. The addition of small amounts of alginate also creates interpenetrating double networks, and these networks lead to a synergy which improves both the stiffness and the ductility of the films in water.

    A network model has been developed to understand these materials, with the aim to explain the properties of fibril networks, based on parameters such as the aspect ratio of the fibrils, the solidity of the network, and the ion-induced interactions that increase the friction between fibrils. With the help of this network model and the model for ion-induced interactions, we have created films with wet-strengths surpassing those of common plastics, or a ductility suitable for hygroplastic forming into water-resilient and biodegradable packages. Due to their transparency, water content, and the biocompatibility of cellulose, these materials are also suitable for biomaterial or bioelectronics applications. 

    The full text will be freely available from 2019-12-31 23:59
  • 59.
    Benselfelt, Tobias
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Cranston, Emily D.
    Department of Chemical Engineering, McMaster University.
    Ondaral, Sedat
    Department of Pulp and Paper Technology, Karadeniz Technical University.
    Johansson, Erik
    Cellutech AB.
    Brumer, Harry
    The Michael Smith Laboratories and the Department of Chemistry, The University of British Columbia.
    Rutland, Mark W.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Wågberg, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Adsorption of Xyloglucan onto Cellulose Surfaces of Different Morphologies: An Entropy-Driven Process2016In: Biomacromolecules, ISSN 1525-7797, E-ISSN 1526-4602, Vol. 17, no 9, p. 2801-2811Article in journal (Refereed)
    Abstract [en]

    The temperature-dependence of xyloglucan (XG) adsorption onto smooth cellulose model films regenerated from N-methylmorpholine N-oxide (NMMO) was investigated using surface plasmon resonance spectroscopy, and it was found that the adsorbed amount increased with increasing temperature. This implies that the adsorption of XG to NMMO-regenerated cellulose is endothermic and supports the hypothesis that the adsorption of XG onto cellulose is an entropy-driven process. We suggest that XG adsorption is mainly driven by the release of water molecules from the highly hydrated cellulose surfaces and from the XG molecules, rather than through hydrogen bonding and van der Waals forces as previously suggested. To test this hypothesis, the adsorption of XG onto cellulose was studied using cellulose films with different morphologies prepared from cellulose nanocrystals (CNC), semicrystalline NMMO-regenerated cellulose, and amorphous cellulose regenerated from lithium chloride/dimethylacetamide. The total amount of high molecular weight xyloglucan (XGHMW) adsorbed was studied by quartz crystal microbalance and reflectometry measurements, and it was found that the adsorption was greatest on the amorphous cellulose followed by the CNC and NMMO-regenerated cellulose films. There was a significant correlation between the cellulose dry film thickness and the adsorbed XG amount, indicating that XG penetrated into the films. There was also a correlation between the swelling of the films and the adsorbed amounts and conformation of XG, which further strengthened the conclusion that the water content and the subsequent release of the water upon adsorption are important components of the adsorption process.

  • 60.
    Benselfelt, Tobias
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Nordenström, Malin
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Lindström, Stefan
    Linköping University.
    Wågberg, Lars
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Fibre Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Explaining the exceptional wet integrity of transparent cellulose nanofibril films in the presence of multivalent ions - Suitable substrates for biointerfacesManuscript (preprint) (Other academic)
  • 61.
    Benselfelt, Tobias
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Wågberg, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Pettersson, Torbjörn
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Influence of Surface Charge Density and Morphology on the Formation of Polyelectrolyte Multilayers on Smooth Charged Cellulose Surfaces2017In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 33, no 4, p. 968-979Article in journal (Refereed)
    Abstract [en]

    To clarify the importance of the surface charge for the formation of polyelectrolyte multilayers, layer-by-layer (LbL) assemblies of polydiallyldimethylammonium chloride (pDADMAC) and polystyrenesulfonate (PSS) have been investigated on cellulose films with different carboxylic acid contents (20, 350, 870, and 1200 μmol/g) regenerated from oxidized cellulose. The wet cellulose films were thoroughly characterized prior to multilayer deposition using quantitative nanomechanical mapping (QNM), which showed that the mechanical properties were greatly affected by the degree of oxidation of the cellulose. Atomic force microscopy (AFM) force measurements were used to determine the surface potential of the cellulose films by fitting the force data to the DLVO theory. With the exception of the 1200 μmol/g film, the force measurements showed a second-order polynomial increase in surface potential with increasing degree of oxidation. The low surface potential for the 1200 μmol/g film was attributed to the low degree of regeneration of the cellulose film in aqueous media due to increasing solubility with increasing charge. The multilayer formation was characterized using a quartz crystal microbalance with dissipation (QCM-D) and stagnation-point adsorption reflectometry (SPAR). Extensive deswelling was observed for the charged films when pDADMAC was adsorbed due to the reduced osmotic pressure when ions inside the film were released, and the 1:1 charge compensation showed that all the charges in the films were reached by the pDADMAC. The multilayer formation was not significantly affected by the charge density above 350 μmol/g due to interlayer repulsions, but it was strongly affected by the salt concentration during the layer build-up.

  • 62.
    Bergenstråhle, Malin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Berglund, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Mazeau, Karim
    CERMAV-CNRS .
    Thermal Response in Crystalline Iβ Cellulose: A Molecular Dynamics Study2007In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 111, no 30, p. 9138-9145Article in journal (Refereed)
    Abstract [en]

    The influence of temperature on structure and properties of the cellulose Iβ crystal was studied by molecular dynamics simulations with the GROMOS 45a4 force-field. At 300 K, the modeled crystal agreed reasonably with several sets of experimental data, including crystal density, corresponding packing and crystal unit cell dimensions, chain conformation parameters, hydrogen bonds, Young's modulus, and thermal expansion coefficient at room temperature. At high-temperature (500 K), the cellulose chains remained in sheets, despite differences in the fine details compared to the room-temperature structure. The density decreased while the a and b cell parameters expanded by 7.4% and 6%, respectively, and the c parameter (chain axis) slightly contracted by 0.5%. Cell angles α and β divided into two populations. The hydroxymethyl groups mainly adopted the gt orientation, and the hydrogen-bonding pattern thereby changed. One intrachain hydrogen bond, O2'H2'···O6, disappeared and consequently the Young's modulus decreased by 25%. A transition pathway between the low- and high-temperature structures has been proposed, with an initial step being an increased intersheet separation, which allowed every second cellulose chain to rotate around its helix axis by about 30°. Second, all hydroxymethyl groups changed their orientations, from tg to gg (rotated chains) and from tg to gt (non-rotated chains). When temperature was further increased, the rotated chains returned to their original orientation and their hydroxymethyl groups again changed their conformation, from gg to gt. A transition temperature of about 450 K was suggested; however, the transition seems to be more gradual than sudden. The simulated data on temperature-induced changes in crystal unit cell dimensions and the hydrogen-bonding pattern also compared well with experimental results.

  • 63.
    Bergenstråhle, Malin
    et al.
    Cornell University.
    Wohlert, Jakob
    Cornell University.
    Brady, John
    Cornell University.
    Himmel, Michael
    National Renewable Energy Laboratory.
    Simulation studies of the insolubility of cellulose2010In: Carbohydrate Research, ISSN 0008-6215, E-ISSN 1873-426X, Vol. 345, no 14, p. 2060-2066Article in journal (Refereed)
    Abstract [en]

    Molecular dynamics simulations have been used to calculate the potentials of mean force for separating short cellooligomers in aqueous solution as a means of estimating the contributions of hydrophobic stacking and hydrogen bonding to the insolubility of crystalline cellulose. A series of four potential of mean force (pmf) calculations for glucose, cellobiose, cellotriose, and cellotetraose in aqueous solution were performed for situations in which the molecules were initially placed with their hydrophobic faces stacked against one another, and another for the cases where the molecules were initially placed adjacent to one another in a co-planar, hydrogen-bonded arrangement, as they would be in cellulose ID. From these calculations, it was found that hydrophobic association does indeed favor a crystal-like structure over solution, as might be expected. Somewhat more surprisingly, hydrogen bonding also favored the crystal packing, possibly in part because of the high entropic cost for hydrating glucose hydroxyl groups, which significantly restricts the configurational freedom of the hydrogen-bonded waters. The crystal was also favored by the observation that there was no increase in chain configurational entropy upon dissolution, because the free chain adopts only one conformation, as previously observed, but against intuitive expectations, apparently due to the persistence of the intramolecular O3-O5 hydrogen bond.

  • 64.
    Bergenstråhle, Malin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Wohlert, Jakob
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Larsson, Per Tomas
    STFI-PACKFORSK AB.
    Mazeau, Karim
    CERMAV-CNRS.
    Berglund, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Dynamics of Cellulose-Water Interfaces: NMR Spin-Lattice Relaxation Times Calculated from Atomistic Computer Simulations2008In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 112, no 9, p. 2590-2595Article in journal (Refereed)
    Abstract [en]

    Solid-state nuclear magnetic resonance (CP/MAS 13C NMR) spectroscopy has often been used to study cellulose structure, but some features of the cellulose NMR spectrum are not yet fully understood. One such feature is a doublet around 84 ppm, a signal that has been proposed to originate from C4 atoms at cellulose fibril surfaces. The two peaks yield different T1, differing by approximately a factor of 2 at 75 MHz. In this study, we calculate T1 from C4-H4 vector dynamics obtained from molecular dynamics computer simulations of cellulose Iβ-water interfacial systems. Calculated and experimentally obtained T1 values for C4 atoms in surface chains fell within the same order of magnitude, 3-20 s. This means that the applied force field reproduces relevant surface dynamics for the cellulose-water interface sufficiently well. Furthermore, a difference in T1 of about a factor of 2 in the range of Larmor frequencies 25-150 MHz was found for C4 atoms in chains located on top of two different crystallographic planes, namely, (110) and (10). A previously proposed explanation that the C4 peak doublet could derive from surfaces parallel to different crystallographic planes is herewith strengthened by computationally obtained evidence. Another suggested basis for this difference is that the doublet originates from C4 atoms located in surface anhydro-glucose units with hydroxymethyl groups pointing either inward or outward. This was also tested within this study but was found to yield no difference in calculated T1.

  • 65.
    Bergström, L.
    et al.
    YKI, Institute for Surface Chemistry.
    Blomberg, Eva
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry.
    Probing polymeric stabilization in nonaqueous media by direct measurements2000In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 83, no 1, p. 217-219Article in journal (Refereed)
    Abstract [en]

    The steric repulsion induced by adsorbed layers of the commercial dispersant Hypermer KD3 has been probed by direct measurements in decalin. The forces are long range (commencing at 30-40 nm) and repulsive, and the distance dependence can be modeled with a simple scaling theory expression valid for polymer brushes. We obtain layer thicknesses of similar to 9-15 nm for the compressed layers, depending on KD3 concentration, whereas the undisturbed layers have a thickness of similar to 23-24 nm, independent of polymer concentration. Comparison of the measured interaction lengths with previous layer thickness estimates based on rheological studies shows that the polymer layers are compressed in dense suspensions.

  • 66.
    Bergström, L. M.
    et al.
    Department of Pharmacy, Pharmaceutical Physical Chemistry, Uppsala University.
    Bastardo Zambrano, Luis Alejandro
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry.
    Garamus, V. M.
    GKSS Research Centre, Geesthacht.
    A small-angle neutron and static light scattering study of micelles formed in aqueous mixtures of a nonionic alkylglucoside and an anionic surfactant2005In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 109, no 25, p. 12387-12393Article in journal (Refereed)
    Abstract [en]

    The size and shape of micelles formed in aqueous mixtures of the anionic surfactant sodium dodecyl sulfate (SDS) and the nonionic sugar-based surfactant n-decyl beta-D-glucopyranoside (C(10)G) at different concentrations of added salt have been investigated with small-angle neutron and static light scattering. Rather small prolate ellipsoidal micelles form in the absence of added salt and at [NaCl] = 10 mM in D2O. The micelles grow considerably in length to large rods as the electrolyte concentration is raised to [NaCl] = 0.1 M. In excess of nonionic surfactant ([SDS]/[C(10)G] = 1:3) at [NaCl] = 0.1 M in D2O, several thousands of Angstroms long wormlike micelles are observed. Most interestingly, a conspicuously large isotope solvent effect was observed from static light scattering data according to which micelles formed at [SDS]/[C(10)G] = 1:3 and [NaCl] = 0.1 M in H2O are at least five times smaller than micelles formed in the corresponding samples in D2O.

  • 67.
    Berkowicz, Sharon
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH).
    Dynamic Stark Shaping of Molecular Fate2019Independent thesis Advanced level (professional degree), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    The dynamic (ac) Stark effect refers to the energy shifting of electronic states induced by an oscillating electric field. Conveniently, the magnitude of the ac Stark shift scales with the square of the electric field amplitude, i.e. with light intensity. Using this fundamental effect to reshape molecular potentials, and steer the course of chemical reactions, is known as dynamic Stark control. The aim of this study was to investigate the dynamic Stark effect on the photodissociation of molecular oxygen (O2) in the Schumann-Runge continuum, SRC (130–175 nm). Absorption in the SRC leads to dissociation via the so-called B state, yielding O(1D) + O(3P), or the J state, forming O(3P) + O(3P). Both of these dissociative excited states may be well-described in terms of mixed valence and Rydberg state character, in which each of the two states are strongly coupled to a Rydberg state of similar symmetry.

    Due to the mixed character of the B and J states, simulations predict that dynamic Stark shifting of the coupled Rydberg states leads to a dramatic change in dissociation channel branching ratio, as well as a red-shift of the absorption spectrum. This study aimed at experimentally testing this theoretical prediction. A 400-nm femtosecond laser pulse was employed as a combined pump and control field, simultaneously inducing a three-photon transition into the SRC and ac Stark shifting the potentials. A detection scheme to detect the changes in absorption of the B channel with pump pulse intensity was devised and implemented. The chosen detection scheme, in which emission at 762 nm from the O2(b−X) transition is measured, in principle monitors O(1D) from the B channel via an energy transfer reaction.

    The experimental results overall show consistency between simulations and experiment. The measured 762-nm emission exhibited a pump pulse intensity-dependence that likely reflects the dynamic Stark reshaping of the excited state potentials. However, saturation is clearly present in the data, complicating data interpretation. Furthermore, deviations between experiment and simulations are large at high pulse intensities, indicating that O(1D) is additionally generated by absorption into higher excited states. Finally, structured features that deviate from the simulations at low pulse intensities may possibly be assigned to vibrational resonances to high-lying Rydberg states by four-photon absorption. 

  • 68.
    Berkowicz, Sharon
    et al.
    KTH, School of Chemical Science and Engineering (CHE).
    Olsson, Helena
    KTH, School of Chemical Science and Engineering (CHE).
    Broberg, Henrik
    KTH, School of Chemical Science and Engineering (CHE).
    Evaluation of Amyloid Fibrils as Templates for Photon Upconversion by Sensitized Triplet-Triplet Annihilation2017Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    In the face of global warming and shrinking resources of fossil fuels

    the interest in solar energy has increased in recent years. However,

    the low energy and cost efficiency of current solar cells has up to

    this date hindered solar energy from playing a major role on the

    energy market. Photon upconversion is the process in which light

    of low energy is converted to high energy photons. Lately, this

    phenomenon has attracted renewed interest and ongoing research

    in this field mainly focuses on solar energy applications, solar cells

    in particular. The aim of this study was to investigate and evaluate

    amyloid fibrils as nanotemplates for an upconversion system

    based on the dyes platinum octaetylporphyrin (PtOEP) and 9,10-

    diphenylanthracene (DPA). This well-known pair of organic dyes

    upconverts light in the visible spectrum through a mechanism

    known as sensitized triplet-triplet annihilation. Amyloid fibrils

    are β-sheet rich protein fibril structures, formed by self-assembly

    of peptides.

    Amyloid fibrils were prepared from whey protein isolate using heat

    and acidic solutions. Dyes were incorporated according to a wellestablished

    technique, in which dyes are grinded together with the

    protein in solid state prior to fibrillization. Photophysical properties

    of pure fibrils and dye-incorporated fibrils were studied using

    UV-VIS spectroscopy and fluorescence spectroscopy. Atomic force

    microscopy was further employed to confirm the presence of amyloid

    fibrils as well as to study fibril structure. Results indicate

    that amyloid fibrils may not be the optimal host material for the

    upconversion system PtOEP/DPA. It was found that the absorption

    and emission spectra of this system overlap to a great deal

    with that of the fibrils. Though no upconverted emission clearly

    generated by the dye system was recorded, anti-Stokes emission

    was indeed observed. Interestingly, this emission appears to be

    strongly enhanced by the presence of dyes. It is suggested that

    this emission may be attributed to the protein residues rather than

    the amyloid structure. Future studies are encouraged to further

    investigate these remarkable findings.

  • 69.
    Bernhem, Kristoffer
    KTH, School of Chemical Science and Engineering (CHE).
    How ionic are ionic liquids?2011Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Ionic liquids are continuously finding more and more applications, both in research and in the industry. Many attempts have been made to find parameters that could be used to describe all ionic liquid systems. Five years ago a Japanese group applied the work of Gutmann on ionic liquids to use ionic association to describe solvation effects. The group calculated ionic association from conductivity and diffusion measurements. This report presents a direct approach through electrophoretic NMR to measure ionic association in ionic liquids.

     The report contains a brief introduction to ionic liquids and their properties as well as a short explanation of Nuclear Magnetic Resonance (NMR) spectroscopy, diffusion NMR and a more detailed explanation of electrophoretic NMR (eNMR). Experimental setups, taken from previous work by the NMR group at Physical Chemistry KTH, have been modified to allow for measurements in ionic liquid systems. The report discusses the issues that can arise when measuring eNMR in ionic liquids and suggests solutions. The method developed is principally built upon experiments on 1-butyl-3-methyl-imidazolium trifluoroacetate and is directly applicable to other ionic liquid systems. For more viscous systems than the one investigated here, slight changes will need to be made, as explained in the report.

     In order to evaluate the method developed during the project the degree of association for 1-butyl-3-methyl-imidazolium trifluoroacetate has been calculated from experimental results and results in similar values as reported by Tokuda et al.. Furthermore, the temperature variation due to Joule heating during a complete eNMR experiment was also investigated by observing change in chemical shift.

  • 70.
    Besharat, Zahra
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics, Material Physics, MF. KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Halldin Stenlid, Joakim
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Soldemo, Markus
    KTH, School of Engineering Sciences (SCI), Applied Physics, Material Physics, MF.
    Marks, Kess
    Önsten, Anneli
    KTH, School of Engineering Sciences (SCI), Applied Physics, Material Physics, MF.
    Johnson, Magnus
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Öström, Henrik
    Weissenrieder, Jonas
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Brinck, Tore
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Göthelid, Mats
    KTH, School of Engineering Sciences (SCI), Applied Physics, Material Physics, MF.
    Dehydrogenation of methanol on Cu2O(100) and (111)2017In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, no 24Article in journal (Refereed)
    Abstract [en]

    Adsorption and desorption of methanol on the (111) and (100) surfaces of  Cu2O have been studied using high-resolution photoelectron spectroscopy in the temperature range 120–620 K, in combination with density functional theorycalculations and sum frequency generation spectroscopy. The bare (100) surfaceexhibits a (3,0; 1,1) reconstruction but restructures during the adsorption process into a Cu-dimer geometry stabilized by methoxy and hydrogen binding in Cu-bridge sites. During the restructuring process, oxygen atoms from the bulk that can host hydrogen appear on the surface. Heating transforms methoxy to formaldehyde, but further dehydrogenation is limited by the stability of the surface and the limited access to surface oxygen. The (√3 × √3)R30°-reconstructed (111) surface is based on ordered surface oxygen and copper ions and vacancies, which offers a palette of adsorption and reaction sites. Already at 140 K, a mixed layer of methoxy, formaldehyde, and CHxOy is formed. Heating to room temperature leaves OCH and CHx. Thus both CH-bond breaking and CO-scission are active on this  surface at low temperature. The higher ability to dehydrogenate methanol on (111) compared to (100) is explained by the multitude of adsorption sites and, in particular, the availability of surfaceoxygen.

  • 71.
    Bhagavathiachari, Muthuraaman
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.
    Elumalai, V.
    Gao, Jiajia
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Polymer-doped molten salt mixtures as a new concept for electrolyte systems in dye-sensitized solar cells2017In: ACS Omega, ISSN 2470-1343, Vol. 2, no 10, p. 6570-6575Article in journal (Refereed)
    Abstract [en]

    A conceptually new polymer electrolyte for dye-sensitized solar cells is reported and investigated. The benefits of using this type of electrolyte based on ionic liquid mixtures (ILMs) and room temperature ionic liquids are highlighted. Impedance spectroscopy and transient electron measurements have been used to elucidate the background of the photovoltaic performance. Even though larger recombination losses were noted, the high ion mobility and conductivity induced in the ILMs by the added polymer result in enhanced overall conversion efficiencies.

  • 72. Bhattacharya, Kunal
    et al.
    El-Sayed, Ramy
    Andon, Fernando T.
    Mukherjee, Sourav P.
    Gregory, Joshua
    Li, Hu
    Zhao, Yichen
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Functional Materials, FNM.
    Seo, Wanji
    Fornara, Andrea
    Brandner, Birgit
    Toprak, Muhammet S.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Functional Materials, FNM.
    Leifer, Klaus
    Star, Alexander
    Fadeel, Bengt
    Lactoperoxidase-mediated degradation of single-walled carbon nanotubes in the presence of pulmonary surfactant (vol 91, pg 506, 2015)2015In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 95, p. 766-766Article in journal (Refereed)
  • 73.
    Bijelic, Goran
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Shovsky, Alexander
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Varga, Imre
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Makuska, Ricardas
    Claesson, Per M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry. KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Adsorption characteristics of brush polyelectrolytes on silicon oxynitride revealed by dual polarisation interferometry2010In: Journal of Colloid and Interface Science, ISSN 0021-9797, E-ISSN 1095-7103, Vol. 348, p. 189-197Article in journal (Refereed)
    Abstract [en]

    Adsorption properties of bottle-brush polyelectrolytes have been investigated using dual polarization interferometry (DPI), which provides real time monitoring of adsorbed layer thickness and refractive index. The adsorption on silicon oxynitride was carried out from aqueous solution with no added inorganic salt, and the adsorbed polyelectrolyte layer was subsequently rinsed with NaCl solutions of increasing concentration. The bottle-brush polyelectrolytes investigated in this study have different ratios of permanent cationic charged segments and uncharged PEO side chains. Both the cationic groups and the PEO side chains have affinity for silica-like surfaces, and thus contribute to the adsorption process that becomes rather complex. Adsorption properties in water, responses to changes in ionic strength of the surrounding medium, adsorption kinetics and the layer structure are all strongly dependent on the ratio between backbone charges and side chains. The results are interpreted in terms of competitive adsorption of segments with different chemical nature. The adsorption kinetics is relatively fast, taking only tens to hundreds of seconds when adsorbed from dilute 100 ppm solutions. The DPI technique was found to be suitable for studying such rapid adsorption processes, including determination of the initial adsorption kinetics. We expect that the effects observed in this study are of general importance for synthetic and biological polymers carrying segments of different nature.

  • 74.
    Birgersson, Henrik
    et al.
    KTH, Superseded Departments, Chemical Engineering and Technology.
    Boutonnet, Magali
    KTH, Superseded Departments, Chemical Engineering and Technology.
    Järås, Sven G.
    KTH, Superseded Departments, Chemical Engineering and Technology.
    Eriksson, L.
    Deactivation and regeneration of spent three-way automotive exhaust gas catalysts (TWC)2004In: Topics in catalysis, ISSN 1022-5528, E-ISSN 1572-9028, Vol. 30-1, no 1-4, p. 433-437Article in journal (Refereed)
    Abstract [en]

    The effect of oxidation, oxy-chlorination and reduction treatments at elevated temperatures on the dispersion of palladium (Pd) and rhodium (Rh) for commercially aged three-way automotive exhaust gas catalysts (TWC) has been investigated. The catalytic activity of treated samples was compared with a reference sample, which was taken from the corresponding aged TWC and tested using a 'mini-cuts' reactor simulating real driving conditions. In the case of oxygen, the improvement of the noble metal dispersion on the catalysts was dependent on the noble metal loading and the degree of metal sintering. Adding chlorine to the oxygen atmosphere facilitates the restructuring of the metals with an improved increase in the noble metal dispersion. The temperature and the composition of the gas used during these thermal treatments proved to be of importance not only to increase the metal dispersion, but also to prevent possible losses of noble metals, in the form of volatile MOxCly compounds. TEM-EDS techniques indicated changes in the size of the largest noble metal agglomerates of Lip to 100 nm in size after thermal gas treatment. BET porosity and XRD analyses were employed to investigate restructuring of the washcoat and showed a decrease in pore size distribution and an increase in surface area.

  • 75. Birsoz, B.
    et al.
    Baykal, A.
    Sozeri, H.
    Toprak, Muhammet S.
    KTH, School of Information and Communication Technology (ICT), Material Physics, Functional Materials, FNM.
    Synthesis and characterization of polypyrrole-BaFe12O19 nanocomposite2010In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 493, no 1-2, p. 481-485Article in journal (Refereed)
    Abstract [en]

    Polypyrrole-BaFe12O19 nanocomposite was successfully synthesized by an in situ polymerization of pyyrole in the presence of synthesized BaFe12O19 nanoparticles. Structural, morphological, electrical and magnetic properties of the nanocomposite were performed by XRD, FT-IR, TEM, TGA, VSM and ac conductivity measurements respectively. XRD analysis reveals the inorganic phase as bariumhexaferrite and TGA shows about 22 wt% loading of hexaferrite in the nanocomposite. FT-IR analysis indicates a successful conjugation of hexaferrite particles with polypyrrole. Magnetization measurements show that polypyrrole coating decreases the saturation magnetization of BaFe12O19 significantly. This reduction has been explained by the pinning of the surface spins by the possible adsorption of non-magnetic ions during the polymerization process. Interactions between the hard and impurity phases, determined using the Stoner-Wohlfarth theory, reveal that particles' single domain character and the coating destabilizes the remanence state of the polypyrrole-BaFe12O19 nanocomposite.

  • 76.
    Bjorkbacka, Asa
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Johnson, C. Magnus
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Leygraf, Christofer
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Role of the Oxide Layer in Radiation-Induced Corrosion of Copper in Anoxic Water2016In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 21, p. 11450-11455Article in journal (Refereed)
    Abstract [en]

    The influence of a pregrown copper oxide layer on radiation-induced corrosion of polished copper in pure anoxic water has been explored. The resulting amount of copper oxide formed during corrosion was measured with cathodic reduction, and the concentration of dissolved copper in solution was measured with inductively coupled plasma atomic emission spectroscopy. The identity of corrosion products and their topography was determined with Raman spectroscopy and scanning electron microscopy, respectively. Nonirradiated reference samples were analyzed for comparison. The results show that radiation-induced corrosion of copper in anoxic water is significantly more effective on preoxidized copper compared to polished copper. The total amount of oxidized copper exceeds the amount expected solely from radiation chemistry of water by more than 3 orders of magnitude. To explain this discrepancy a mechanism is suggested where the hydroxyl radical (HO center dot) is the main radiolytic oxidative species driving the corrosion process. If the thermodynamic driving force would be large enough (such as for the hydroxyl radical or its precursor, H2O+), the oxide layer could conduct electrons from the metal to the hydroxyl radicals formed at oxide surfaces. The formation of an oxide layer will then result in an increased reactive surface area partly accounting for the observed discrepancy.

  • 77.
    Björkbacka, Åsa
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Radiation induced corrosion of copper2015Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The process of radiation induced corrosion of copper is not well understood. The most obvious situation where the knowledge of this process is crucial is in a deep repository for high level spent nuclear fuel where the fuel will be sealed inside copper canisters. The radiation will penetrate the canisters and be absorbed by the surrounding environment. In this study gamma irradiations of polished and pre-oxidized copper cubes in anoxic pure water, air of 60-100 % RH and in humid argon were performed. The copper surfaces were examined using IRAS, XPS, cathodic reduction, SEM, AFM, and Raman spectroscopy. The concentration of copper in the reaction solutions was measured using ICP-OES.  Also the formation of oxidative species caused by radiation absorption of water was studied by numerical simulations using MAKSIMA software. The corrosion of copper during gamma irradiation vastly exceeds what is expected. The production of oxidative species caused by radiation absorption of water is hundreds of times too low to explain the amount of oxidized copper. A possible explanation for this mismatch is an enhanced radiation chemical yield of HO· on the copper surface. Another one is an increased surface area due to oxidation of copper. One speculation is that HO· interacting with the copper oxide can cause oxidation of the metal. If the thermodynamic driving force is large enough then electrons can be conducted from the metal through the oxide to the oxidant. A dramatic increase in surface area together with an increased interfacial yield of HO· might explain the radiation enhanced corrosion process.   

  • 78. Bleskov, I. D.
    et al.
    Smirnova, E. A.
    Vekilov, Y. K.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Johansson, Börje
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Katsnelson, M.
    Vitos, Levente
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Abrikosov, I. A.
    Isaev, E. I.
    Ab initio calculations of elastic properties of Ru1-xNixAl superalloys2009In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 16Article in journal (Refereed)
    Abstract [en]

    Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic properties of substitutional refractory Ru1-xNixAl alloys. We have found that the elastic constants C' and C11 exhibit pronounced peculiarities near the concentration of about 40 at. % Ni, which we ascribe to electronic topological transitions. Our suggestion is supported by the Fermi surface calculations in the whole concentration range. Results of our calculations show that one can design Ru-Ni-Al alloys substituting Ru by Ni (up to 40 at. %) with almost invariable elastic constants and reduced density.

  • 79.
    Blom, Hans
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Chmyrov, Andriy
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Hassler, Kai
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Davis, L.M.
    Widengren, Jerker
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Triplet-State Investigations of Fluorescent Dyes at Dielectric Interfaces Using Total Internal Reflection Fluorescence Correlation Spectroscopy2009In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 113, no 19, p. 5554-5566Article in journal (Refereed)
    Abstract [en]

    The triplet-state kinetics of several fluorescent dyes used in ultrasensitive fluorescence microscopy are investigated using total internal reflection fluorescence correlation spectroscopy (TIR-FCS). A theoretical outline of the correlation analysis and the physical aspects of evanescent excitation and fluorescence emission at dielectric interfaces are given. From this analysis, the rates of intersystem crossing and triplet decay are deduced for fluorescein, ATTO 488, rhodamine 110, rhodamine 123, and rhodamine 6G in aqueous buffer solutions. All investigated dyes show slightly higher triplet rates at the dielectric interface compared to bulk solution measurements. We attribute this enhancement to possible modifications of the dyes’ photophysical properties near a dielectric interface. In the case of rhodamine 6G, the impact of changes in the dye concentration, ionic strength of the solvent, and potassium iodide concentration are also investigated. This leads to a better understanding of the influences of dye−dye, dye−solvent, and dye−surface interactions on the increased triplet intersystem crossing and triplet decay rates. The study shows that analysis of triplet-state kinetics by TIR-FCS not only results in a better understanding of how the photophysical properties of the dyes are affected by the presence of an interface, but also provides a means for probing the microenvironment near dielectric interfaces.

  • 80.
    Blom, Hans
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Hassler, Kai
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Chmyrov, Andriy
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Widengren, Jerker
    KTH, School of Engineering Sciences (SCI), Applied Physics, Experimental Biomolecular Physics.
    Electrostatic Interactions of Fluorescent Molecules with Dielectric Interfaces Studied by Total Internal Reflection Fluorescence Correlation Spectroscopy2010In: International Journal of Molecular Sciences, ISSN 1422-0067, E-ISSN 1422-0067, Vol. 11, no 2, p. 368-406Article in journal (Refereed)
    Abstract [en]

    Electrostatic interactions between dielectric surfaces and different fluorophoresused in ultrasensitive fluorescence microscopy are investigated using objective-based TotalInternal Reflection Fluorescence Correlation Spectroscopy (TIR-FCS). The interfacialdynamics of cationic rhodamine 123 and rhodamine 6G, anionic/dianionic fluorescein,zwitterionic rhodamine 110 and neutral ATTO 488 are monitored at various ionic strengthsat physiological pH. As analyzed by means of the amplitude and time-evolution of theautocorrelation function, the fluorescent molecules experience electrostatic attraction orrepulsion at the glass surface depending on their charges. Influences of the electrostaticinteractions are also monitored through the triplet-state population and triplet relaxationtime, including the amount of detected fluorescence or the count-rate-per-moleculeparameter. These TIR-FCS results provide an increased understanding of how fluorophoresare influenced by the microenvironment of a glass surface, and show a promising approachfor characterizing electrostatic interactions at interfaces.

  • 81.
    Blomberg, Eva
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry (closed 20081231).
    Claesson, Per Martin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry (closed 20081231).
    Konradsson, Peter
    Department of Physics, Chemistry and Biology, Linköping University.
    Liedberg, Bo
    Department of Physics, Chemistry and Biology, Linköping University.
    Globotriose- and oligo(ethylene glycol)-terminated self-assembled monolayers: Surface forces, wetting, and surfactant adsorption2006In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 22, no 24, p. 10038-10046Article in journal (Refereed)
    Abstract [en]

    A set of oligo( ethylene glycol)-terminated and globotriose-terminated self-assembled monolayers (SAMs) has been prepared on gold substrates. Such model surfaces are well defined and have good stability due to the strong binding of thiols and disulfides to the gold substrate. They are thus very suitable for addressing questions related to effects of surface composition on wetting properties, surface interactions, and surfactant adsorption. These issues are addressed in this report. Accurate wetting tension measurements have been performed as a function of temperature using the Wilhelmy plate technique. The results show that the nonpolar character of oligo( ethylene glycol)-terminated SAMs increases slightly but significantly with temperature in the range 20-55 degrees C. On the other hand, globotriose-terminated SAMs are fully wetted by water at room temperature. Surface forces measurements have been performed and demonstrated that the interactions between oligo( ethylene glycol)-terminated SAMs are purely repulsive and similar to those determined between adsorbed surfactant layers with the same terminal headgroup. On the other hand, the interactions between globotriose-terminated SAMs include a short-range attractive force component that is strongly affected by the packing density in the layer. In some cases it is found that the attractive force component increases with contact time. Both these observations are rationalized by an orientation- and conformation-dependent interaction between globotriose headgroups, and it is suggested that hydrogen-bond formation, directly or via bridging water molecules, is the molecular origin of these effects.

  • 82.
    Blomberg, Eva
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry (closed 20081231).
    Kumpulainen, Atte
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry (closed 20081231).
    David, C.
    Laboratoire de Recherche sur les Polymères, CNRS, Thiais, France.
    Amiel, C.
    Laboratoire de Recherche sur les Polymères, CNRS, Thiais, France.
    Polymer bilayer formation due to specific interactions between beta-cyclodextrin and adamantane: A surface force study2004In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 20, no 24, p. 10449-10454Article in journal (Refereed)
    Abstract [en]

    The purposes of this study are to utilize the interactions between an adamantane end-capped poly(ethylene oxide) (PEO) and a cationic polymer of beta-cyclodextrin to build polymer bilayers on negatively charged surfaces, and to investigate the interactions between such layers. The association of this system in solution has been studied by rheology, light scattering, and fluorescence measurements. It was found that the adamantane-terminated PEO (PEC-Ad) mixed with the beta-cyclodextrin polymer gives complexes where the interpolymer links are formed by specific inclusion of the adamantane groups in the beta-cyclodextrin cavities. This results in a higher viscosity of the solution and growth of intermolecular clusters. The interactions between surfaces coated with a cationized beta-cyclodextrin polymer across a water solution containing PEO-Ad polymers were studied by employing the interferometric surface force apparatus (SFA). In the first step, the interaction between mica surfaces coated with the cationized beta-cyclodextrin polymer in pure water was investigated. It was found that the beta-cyclodextrin polymer adsorbs onto mica and almost neutralizes the surface charge. The adsorbed layers of the beta-cyclodextrin polymer are rather compact, with a layer thickness of about 60 Angstrom (30 Angstrom per surface). Upon separation, a very weak attractive force is observed. The beta-cyclodextrin solution was then diluted by pure water by a factor of 3000 and a PEO-Ad polymer was introduced into the solution. Two different architectures of the PEO-Ad polymer were investigated: a four-arm structure and a linear structure. After the adsorption of the PEO polymer onto the beta-cyclodextrin layer reached equilibrium, the forces were measured again. It was found that the weak repulsive long-range force had disappeared and an attractive force caused the surfaces to jump into contact, and that the compressed layer thickness had increased. The attractive force is interpreted as being due to a specific recognition between the hydrophobic adamantane groups on the PEO-Ad polymer and the hydrophobic cavity in the beta-cyclodextrin molecules. Furthermore, the attractive force observed on separation has increased significantly, which is a further indication of a specific interaction between the beta-cyclodextrin polymer and the adamantane groups.

  • 83.
    Blomberg, Eva
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Lundin, Maria
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Layer-by-Layer Assembly of Biomacromolecules2011In: Encyclopedia of Surface and Colloid Science, SecondEdition / [ed] P. Somasundaran, London: Taylor & Francis, 2011, 1, p. 1-14Chapter in book (Refereed)
    Abstract [en]

    The ability to construct thin films with controlled thickness on almost any type of surface is of great interestin many research fields. For biomedical applications, thin films on medical devices have been found toimprove the biocompatibility, reduce the immunological response, and deliver medical drugs locally. Thelayer structure is closely related to the function and efficiency of such films. During the last decades, it hasbeen shown that the layer-by-layer (LbL) assembly of charged macromolecules has created an inexpensiveroute to the formation of thin multilayer films, and the interest in using biomacromolecules (e.g., polysaccharidesand proteins) has emerged in recent years. The LbL technique offers unique opportunities forcontrolling the physical properties of thin surface layers, such as film thickness, chemical and elasticproperties, and stability. In this entry, we will focus on recent advances in the multilayer film area usingbiomacromolecules. We will discuss how different physicochemical properties of biomacromolecules andof the deposition solution affect the formation and structure of LbL-assembled multilayer. Finally, we willaddress some suggested applications for these biopolymer film coatings.

  • 84.
    Blomberg, Eva
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry.
    Poptoshev, Evgeni
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry.
    Caruso, F.
    Centre for Nanoscience and Nanotechnology, Department of Chemical and Biomolecular Engineering, University of Melbourne, Victoria, Australia.
    Surface interactions during polyelectrolyte multilayer build-up. 2. The effect of ionic strength on the structure of preformed multilayers2006In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 22, no 9, p. 4153-4157Article in journal (Refereed)
    Abstract [en]

    Interactions between surfaces bearing multilayer films of poly(allylamine hydrochloride) (PAH) and poly(styrenesulfonate sodium salt) (PSS) were investigated across a range of aqueous KBr solutions. Three layer films (PAH/PSS/PAH) were preassembled on mica surfaces, and the resulting interactions were measured with the interferometric surface force apparatus (SFA). Increasing the ionic strength of the medium resulted in a progressive swelling of the multilayer films. Interactions in solutions containing more than 10(-3) M KBr were dominated by a long-ranged steric repulsion originating from compression of polyelectrolyte segments extending into solution. In 10(-1) M KBr, repeated measurements at the same contact position showed a considerable reduction of the range and the strength of the steric force, indicating a flattening of the film during initial approach. Furthermore, this flattening was irreversible on the time scale of the experiments, and measurements performed up to 72 h after the initial compression showed no signs of relaxation. These studies aid in understanding the dominant interactions between polyelectrolyte multilayers, including polyelectrolyte films deposited on colloidal particles, which is important for the preparation of colloidally stable nanoengineered particles.

  • 85.
    Blomberg, Eva
    et al.
    KTH, Superseded Departments, Chemistry.
    Poptoshev, Evgeni
    KTH, Superseded Departments, Chemistry.
    Claesson, Per M.
    KTH, Superseded Departments, Chemistry.
    Caruso, F.
    Centre for Nanoscience and Nanotechnology, Department of Chemical and Biomolecular Engineering, The University of Melbourne, Victoria, Australia.
    Surface interactions during polyelectrolyte multilayer buildup. 1. Interactions and layer structure in dilute electrolyte solutions2004In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 20, no 13, p. 5432-5438Article in journal (Refereed)
    Abstract [en]

    We report the investigation of surface forces between polyelectrolyte multilayers of poly(allylamine hydrochloride) (PAH) and poly(styrenesulfonate sodium salt) (PSS) assembled on mica surfaces during film buildup using a surface force apparatus. Up to four polyelectrolyte layers were prepared on each surface ex situ, and the surface interactions were measured in 10(-4) M KBr solutions. The film thickness under high compressive loads (above 2000 muN/m) increased linearly with the number of deposited layers. In all cases, the interaction between identical surfaces at large separations (> 100 Angstrom from contact) was dominated by electrostatic double-layer repulsion. By fitting DLVO theory to the experimental force curves, the apparent double-layer potential of the interacting surfaces was calculated. At shorter separations, an additional non-DLVO repulsion was present due to polyelectrolyte chains extending some distance from the surface into solution, thus generating an electrosteric type of repulsion. Forces between dissimilar multilayers (i.e., one of the multilayers terminated with PSS and the other with PAH) were attractive at large separations (30-400 Angstrom) owing to a combination of electrostatic attraction and polyelectrolyte bridging.

  • 86.
    Blomberg, Eva
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry (closed 20081231).
    Verrall, Ronald
    Department of Chemistry, University of Saskatchewan, Saskatoon, Canada.
    Claesson, Per M
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry (closed 20081231).
    Interactions between adsorbed layers of cationic gemini surfactants2008In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 24, no 4, p. 1133-1140Article in journal (Refereed)
    Abstract [en]

    The forces acting between glass and between mica surfaces in the presence of two cationic gemini surfactants, 1,4 diDDAB (1,4-butyl-bis(dimethyldodecylammonium bromide)) and 1,12 diDDAB (1,12-dodecyl-bis(dimethyldodecylammonium bromide)), have been investigated below the critical micelle concentration (cmc) of the surfactants using two different surface force techniques. In both cases, it was found that a recharging of the surfaces occurred at a surfactant concentration of about 0.1 x cmc, and at all surfactant concentrations investigated repulsive double-layer forces dominated the interaction at large separations. At smaller separations, attractive forces, or regions of separation with (close to) constant force, were observed. This was interpreted as being due to desorption and rearrangement in the adsorbed layer induced by the proximity of a second surface. Analysis of the decay length of the repulsive double-layer force showed that the majority of the gemini surfactants were fully dissociated. However, the degree of ion pair formation, between a gemini surfactant and a bromide counterion, increased with increasing surfactant concentration and was larger for the gemini surfactant with a shorter spacer length.

  • 87.
    Blomdahl, Kajsa-My
    KTH, School of Chemical Science and Engineering (CHE).
    Numerical Calculations of Efimov States in Ultracold Atomic Systems2016Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    In systems of ultracold atoms,  the  quantum  Efimov  effect  can  appear where identical bosons form an infinite tower of bound trimer states in the resonant limit, at the bound dimer dissociation threshold. The most characteristic feature of this effect is that their energy spectrum obey a geometric scaling law, which is universal in the sense that it emerges irrespective of the nature of the two body forces. Using  a  model  potential,  constructed  to  resemble the two body interaction between alkali atoms,  which was  fine tuned to control the  scattering  length,  energy  eigenvalues  for  the  two-  and  threebody problem were calculated numerically. The results where  fitted  to  the analytic theory and the appearance of the first Efimov state was positioned at a scattering length of -9.23rvdW , which is in good  agreement  with  the universal value -9.2rvdW .

  • 88.
    Bodvik, Rasmus
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Bulk and interfacial properties of cellulose ethers2012Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    This work summarizes several studies that all concern cellulose ethers of the types methylcellulose (MC) hydroxypropylmethylcellulose (HPMC) and ethyl(hydroxyethyl)cellulose (EHEC). They share the feature of negative temperature response, as they are soluble in water at room temperature but phase separate and sometimes form gels at high temperatures. The different types of viscosity transitions occurring in these three cellulose ethers are well-known. However, earlier studies have not solved the problem of why both HPMC and EHEC, as the temperature increases, exhibit a viscosity decrease just before the viscosity increases, whereas MC only has one transition temperature where the viscosity increases. With our investigations we have aimed to compare the effect of temperature on bulk solutions and on adsorbed layers of the different polymers using a range of techniques.

    Light scattering and cryo transmission electron microscopy (cryo-TEM) was employed to study aggregation of MC, HPMC and EHEC in solution. The solvent quality of water is reduced for all three polymers in solution as the temperature increases, and this infers an onset of aggregation at a certain temperature. The aggregation rate follows the order EHEC > HPMC > MC. Cryo-TEM pictures of solutions frozen from high temperatures showed closely packed fibrils forming dense networks in MC solution. Some fibrils were also found in HPMC solution above the transition temperature, but they did not interconnect readily. This is explained by the bulky and hydrophilic hydroxypropyl groups attached to HPMC. EHEC has similar substituents, while MC only has short and hydrophobic methyl groups attached to the main chain.

    An amphiphilic liquid, diethyleneglycolmonobutylether (BDG) was used as an additive to change the properties of MC solutions in water. With 10 wt% BDG added, the effect was similar in viscosity and light scattering measurements as well as cryo-TEM pictures, inducing a temperature response resembling that of HPMC in pure water. 5 wt% of BDG was enough to change the aggregation type and induce a transition temperature with viscosity decrease. The effect of the additive is rationalized by BDG acting as a hydrophobic and bulky substituent in MC, similar to the large substituents in HPMC and EHEC.

    Two instruments, a quartz crystal microbalance with dissipation (QCM-D) and an ellipsometer, were used in parallel to determine the changes with temperature on an adsorbed layer of MC and HPMC on silica kept in water and in polymer solution. The silica needed to be hydrophobized for significant adsorption to take place. Adsorption was similar for both polymers at low temperatures, whereas a sharp transition in several layer properties occurred for HPMC, but not for MC, close to the solution viscosity transition temperature. Atomic force microscopy (AFM) was used to measure attractive and repulsive forces and also friction forces between MC layers in polymer solution. The small changes in normal forces with temperature infer that the hydrophobic groups in MC are mostly depleted from the surface. The surface–polymer interactions increase with increasing temperature and the layer becomes more cohesive, which induces a higher load bearing capacity and lower friction when measured at high loads. AFM imaging was employed to obtain the height distribution in MC adsorbed layers. These images indicate that fibril-like structures were formed at a lower temperature in the surface layer than in bulk solution.

    The different preferences for adsorption and for aggregation in MC and HPMC above the solution transition temperatures are explained by the fibril formation in MC shielding hydrophobic parts of the polymer from the solution, and thus counteracting adsorption, but also fast aggregation. The viscosity decrease in HPMC and EHEC is conferred to intra-chain contraction and aggregation into less extended structures.

  • 89.
    Bodvik, Rasmus
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Dédinaité, Andra
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Karlson, Leif
    Bergström, Lars Magnus
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Baverback, Petra
    Pedersen, Jan Skov
    Edward, Katarina
    Karlsson, Göran
    Varga, Imre
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Claesson, Per M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Aggregation and network formation of aqueous methylcellulose and hydroxypropylmethylcellulose solutions2010In: Colloids and Surfaces A: Physicochemical and Engineering Aspects, ISSN 0927-7757, E-ISSN 1873-4359, Vol. 354, no 1-3, p. 162-171Article in journal (Refereed)
    Abstract [en]

    Solution properties of methylcellulose (MC) and hydroxypropylmethylcellulose (HPMC) have been investigated as a function of temperature and concentration using a broad range of experimental techniques. Novelties include the extensive comparison between MC and HPMC solutions as well as the combination of techniques, and the use of Cryo transmission electron microscopy (Cryo-TEM). The correlation between rheology and light scattering results clearly demonstrates the relation between viscosity change and aggregation. Cryo-TEM images show the network structures formed. Viscosity measurements show that for both MC and HPMC solutions sudden changes in viscosity occur as the temperature is increased. The onset temperature for these changes depends on polymer concentration and heating rate. For both MC and HPMC solutions the viscosity on cooling is very different compared to on heating, demonstrating the slow equilibration time. The viscosity changes in MC and HPMC solutions are dramatically different; for MC solutions the viscosity increases by several orders of magnitude when a critical temperature is reached, whereas for HPMC solutions the viscosity decreases abruptly at a given temperature, followed by an increase upon further heating. Light and (SAXS) small-angle X-ray scattering shows that the increase in viscosity, for MC as well as for HPMC solutions, is due to extensive aggregation of the polymers. Light scattering also provides information on aggregation kinetics. The SAXS measurements allow us to correlate aggregation hysteresis to the viscosity hysteresis, as well as to extract some structural information. Cryo-TEM images give novel information that a fibrillar network is formed in MC solutions, and the strong viscosity increase occurs when this network spans the whole solution volume. For HPMC solutions the behaviour is more complex. The decrease in viscosity can be related to the formation of compact objects, and the subsequent increase to formation of fibrillar structures, which are more linear and less entangled than for MC.

  • 90.
    Bodvik, Rasmus
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Karlson, Leif
    Edwards, Katarina
    Eriksson, Jonny
    Thormann, Esben
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Claesson, Per M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Aggregation of Modified Celluloses in Aqueous Solution: Transition from Methylcellulose to Hydroxypropylmethylcellulose Solution Properties Induced by a Low-Molecular-Weight Oxyethylene Additive2012In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 28, no 38, p. 13562-13569Article in journal (Refereed)
    Abstract [en]

    Temperature effects on the viscosity and aggregation behavior of aqueous solutions of three different cellulose ethers-methylcellulose (MC), hydroxypropylmethylcellulose (HPMC), and ethyl(hydroxyethyl)cellulose (EHEC)-were investigated using viscosity and dynamic light scattering measurements as well as cryo-TEM. In all cases, increasing temperature reduces the solvent quality of water, which induces aggregation. It was found that the aggregation rate followed the order EHEC > HPMC > MC, suggesting that cellulose ethers containing some bulky and partially hydrophilic substituents assemble into large aggregates more readly than methylcellulose. This finding is discussed in terms of the organization of the structures formed by the different cellulose ethers. The temperature-dependent association behavior of cellulose ethers was also investigated in a novel way by adding diethyleneglycolmonobutylether (BDG) to methylcellulose aqueous solutions. When the concentration of BDG was at and above 5 wt %, methylcellulose adopted HPMC-like solution behavior. In particular, a transition temperature where the viscosity was decreasing, prior to increasing at higher temperatures, appeared, and the aggregation rate increased. This observation is rationalized by the ability of amphiphilic BDG to accumulate at nonpolar interfaces and thus also to associate with hydrophobic regions of methylcellulose. In effect, BDG is suggested to act as a physisorbed hydrophilic and bulky substituent inducing constraints on aggregation similar to those of the chemically attached hydroxypropyl groups in HPMC and oligo(ethyleneoxide) chains in EHEC.

  • 91.
    Bodvik, Rasmus
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Macakova, Lubica
    Karlson, Leif
    Thormann, Esben
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Claesson, Per M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Temperature-Dependent Competition between Adsorption and Aggregation of a Cellulose Ether-Simultaneous Use of Optical and Acoustical Techniques for Investigating Surface Properties2012In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 28, no 25, p. 9515-9525Article in journal (Refereed)
    Abstract [en]

    Adsorption of the temperature-responsive polymer hydroxypropylmethylcellulose (HPMC) from an aqueous solution onto hydrophobized silica was followed well above the bulk instability temperature (T-2) in temperature cycle experiments. Two complementary techniques, QCM-D and ellipsometry, were utilized simultaneously to probe the same substrate immersed in polymer solution. The interfacial processes were correlated with changes in polymer aggregation and viscosity of polymer solutions, as monitored by light scattering and rheological measurements. The simultaneous use of ellipsometry and QCM-D, and the possibility to follow layer properties up to 80 degrees C, well above the T-2 temperature, are both novel developments. A moderate increase in adsorbed amount with temperature was found below T-2, whereas a significant increase in the adsorbed mass and changes in layer properties were observed around the T-2 temperature where the bulk viscosity increases significantly. Thus, there is a clear correlation between transition temperatures in the adsorbed layer and in bulk solution, and we discuss this in relation to a newly proposed model that considers competition between aggregation and adsorption/deposition. A much larger temperature response above the T-2 temperature was found for adsorbed layers of HPMC than for layers of methyl cellulose. Possible reasons for this are discussed.

  • 92. Bohner, B.
    et al.
    Endrődi, Balázs
    Horváth, D.
    Tóth, Á.
    Flow-driven pattern formation in the calcium-oxalate system2016In: Journal of Chemical Physics, Vol. 144Article in journal (Refereed)
    Abstract [en]

    The precipitation reaction of calcium oxalate is studied experimentally in the presence of spatial gradients by controlled flow of calcium into oxalate solution. The density difference between the reactants leads to strong convection in the form of a gravity current that drives the spatiotemporal pattern formation. The phase diagram of the system is constructed, the evolving precipitate patterns are analyzed and quantitatively characterized by their diameters and the average height of the gravity flow. The compact structures of calcium oxalate monohydrate produced at low flow rates are replaced by the thermodynamically unstable calcium oxalate dihydrate favored in the presence of a strong gravity current.

  • 93. Brandner, Birgit D.
    et al.
    Hansson, Petra M.
    Swerin, Agne
    Claesson, Per Martin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Wahlander, Martin
    Schoelkopf, Joachim
    Gane, Patrick A. C.
    Solvent segregation and capillary evaporation at a superhydrophobic surface investigated by confocal Raman microscopy and force measurements2011In: SOFT MATTER, ISSN 1744-683X, Vol. 7, no 3, p. 1045-1052Article in journal (Refereed)
    Abstract [en]

    Wetting of water, a 1 : 1 water/ethanol mixture and an aqueous dodecylbenzene sulfonic acid surfactant solution on hydrophobic and superhydrophobic surfaces were studied using confocal Raman microscopy. The superhydrophobic surfaces were prepared by immersion of a glass substrate in a silica particle/fluoropolymer formulation followed by silanization. Preparation of hydrophobic surfaces was done in the same way with the exception that the silica particles were excluded from the formulation. The hydrophobic and superhydrophobic surfaces were characterized with respect to surface roughness using AFM, and by contact angle measurements using different liquids. Confocal Raman microscopy measurements in a 1 : 1 water/ethanol mixture showed an enrichment of ethanol close to the superhydrophobic surface, which could not be observed for the hydrophobic surface. Unexpectedly, the Raman spectrum of a pure water film in close proximity to the superhydrophobic surface displayed some differences compared to that of bulk water and indicated a stronger hydrogen-bonding close to the superhydrophobic surface. Evidence for capillary evaporation next to the superhydrophobic surface was also found, and this results in very long-range capillary attraction between one superhydrophobic surface and a hydrophobic colloidal probe as shown by AFM colloidal probe force measurements. Addition of a surfactant or ethanol suppresses capillary evaporation.

  • 94. Briggner, Lars-Erik
    et al.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Rosdahl, Jan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Svensson, Per H.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    In Silico Solid State Perturbation for Solubility Improvement2014In: ChemMedChem, ISSN 1860-7179, E-ISSN 1860-7187, Vol. 9, no 4, p. 724-726Article in journal (Refereed)
    Abstract [en]

    Solubility is a frequently recurring issue within pharmaceutical industry, and new methods to proactively resolve this are of fundamental importance. Here, a novel methodology is reported for intrinsic solubility improvement, using insilico prediction of crystal structures, by perturbing key interactions in the crystalline solid state. The methodology was evaluated with a set of benzodiazepine molecules, using the two-dimensional molecular structure as the only a priori input. The overall trend in intrinsic solubility was correctly predicted for the entire set of benzodiazepines molecules. The results also indicate that, in drug compound series where the melting point is relatively high (i.e., brick dust compounds), the reported methodology should be very suitable for identifying strategically important molecular substitutions to improve solubility. As such, this approach could be a useful predictive tool for rational compound design in the early stages of drug development.

  • 95.
    Brinck, Tore
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Green Energetic Materials2014Collection (editor) (Other academic)
    Abstract [en]

    Since the end of the 20th century it has been increasingly realised that the use, or production, of many energetic materials leads to the release of substances which are harmful to both humans and the environment. To address this, the principles of green chemistry can be applied to the design of new products and their manufacturing processes, to create green energetic materials that are virtually free of environmental hazards and toxicity issues during manufacturing, storage, use and disposal. Active research is underway to develop new ingredients and formulations, green synthetic methods and non-polluting manufacturing processes. Green Energetic Materials provides a detailed account of the most recent research and developments in the field, including green pyrotechnics, explosives and propellants. From theoretical modelling and design of new materials, to the development of sustainable manufacturing processes, this book addresses materials already on the production line, as well as considering future developments in this evolving field. Topics covered include: • Theoretical design of green energetic materials • Development of green pyrotechnics • Green primary and secondary explosives • Oxidisers and binder materials for green propellants • Environmentally sustainable manufacturing technologies for energetic materials • Electrochemical methods for synthesis of energetic materials and waste remediation Green Energetic Materials is a valuable resource for academic, industrial and governmental researchers working on the development of energetic materials, for both military and civilian applications.

  • 96.
    Brinck, Tore
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Preface2014In: Green Energetic Materials, Wiley-Blackwell, 2014, p. xi-xiiChapter in book (Refereed)
  • 97.
    Brinck, Tore
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.
    Haeberlein, Markus
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    A Computational Analysis of Substituent Effects on the O-H Bond Dissociation Energy in Phenols: Polar Versus Radical Effects1997In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 119, no 18, p. 4239-4244Article in journal (Refereed)
  • 98.
    Brinck, Tore
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.
    Lee, Hau-Nan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Physical Chemistry.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Quantum Chemical Studies on the Thermochemistry of Alkyl and Peroxyl Radicals.1999In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 103, p. 7094-7104-Article in journal (Refereed)
  • 99.
    Brinck, Tore
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Rahm, M.
    Theoretical Design of Green Energetic Materials: Predicting Stability, Detection, Synthesis and Performance2014In: Green Energetic Materials, Wiley-Blackwell, 2014, p. 15-44Chapter in book (Other academic)
    Abstract [en]

    The objective of this chapter is to illustrate the use of modern quantum chemical methods in the rational design of energetic materials with targeted properties. In the first part we discuss the methods that are used for prediction of thermochemical data, and for analysis of decomposition pathways and kinetic stabilities of new compounds. We also describe how quantum chemical methods can be used for predicting spectroscopic data, synthesis pathways, and performance characteristics of energetic materials. In the remaining part of the chapter we provide examples of the theoretical characterization of a number of compounds with promising properties for use in green propellants. Two of these, 1-nitro-2-oxo-3-amino-triazene and tetraazatetrahedrane, combine high kinetic stabilities with excellent propulsion performance.

  • 100.
    Bruhn, Benjamin
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics.
    Qejvanaj, Fatjon
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics.
    Sychugov, Ilya
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics.
    Linnros, Jan
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Blinking Statistics and Excitation-Dependent Luminescence Yield in Si and CdSe Nanocrystals2014In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 4, p. 2202-2208Article in journal (Refereed)
    Abstract [en]

    ON-OFF intermittency or blinking is a phenomenon observed in single quantum emitters, which reduces their overall light emission. Even though it seems to be a fundamental property of quantum dots (QDs), substantial differences can be found in the blinking statistics of different nanocrystals. This work compares the blinking of numerous single, oxide-capped Si nanocrystals with that of CdSe/ZnS core-shell nanocrystals, measured under the same conditions in the same experimental system and over a broad range of excitation power densities. We find that ON- and OFF-times can be described by exponential statistics in Si QDs, as opposed to power-law statistics for the CdSe nanocrystals. The type of blinking (power-law or monoexponential) does not depend on excitation but seems to be an intrinsic property of the material system. Upon increasing excitation power, the duty cycle of Si quantum dots remains constant, whereas it decreases for CdSe nanocrystals, which is readily explained by blinking statistics. Both ON-OFF and OFF-ON transitions can be regarded as light-induced in Si/SiO2 QDs, while the OFF-ON transition in CdSe/ZnS nanocrystals is not stimulated by photons. The differences in blinking behavior in these systems will be discussed.

1234567 51 - 100 of 937
CiteExportLink to result list
Permanent link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf