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  • 1. Abrahamsson, Christoffer
    et al.
    Nordstierna, Lars
    Nordin, Matias
    Dvinskikh, Sergey V.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. St. Petersburg State University, Russian Federation.
    Nyden, Magnus
    Magnetic orientation of nontronite clay in aqueous dispersions and its effect on water diffusion2015In: Journal of Colloid and Interface Science, ISSN 0021-9797, E-ISSN 1095-7103, Vol. 437, 205-210 p.Article in journal (Refereed)
    Abstract [en]

    The diffusion rate of water in dilute clay dispersions depends on particle concentration, size, shape, aggregation and water-particle interactions. As nontronite clay particles magnetically align parallel to the magnetic field, directional self-diffusion anisotropy can be created within such dispersion. Here we study water diffusion in exfoliated nontronite clay dispersions by diffusion NMR and time-dependant 1H-NMR-imaging profiles. The dispersion clay concentration was varied between 0.3 and 0.7 vol%. After magnetic alignment of the clay particles in these dispersions a maximum difference of 20% was measured between the parallel and perpendicular self-diffusion coefficients in the dispersion with 0.7 vol% clay. A method was developed to measure water diffusion within the dispersion in the absence of a magnetic field (random clay orientation) as this is not possible with standard diffusion NMR. However, no significant difference in self-diffusion coefficient between random and aligned dispersions could be observed.

  • 2. Albèr, C.
    et al.
    Brandner, B. D.
    Björklund, S.
    Billsten, P.
    Corkery, Robert
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Engblom, J.
    Effects of water gradients and use of urea on skin ultrastructure evaluated by confocal Raman microspectroscopy2013In: Biochimica et Biophysica Acta - Biomembranes, ISSN 0005-2736, E-ISSN 1879-2642, Vol. 1828, no 11, 2470-2478 p.Article in journal (Refereed)
    Abstract [en]

    The rather thin outermost layer of the mammalian skin, stratum corneum (SC), is a complex biomembrane which separates the water rich inside of the body from the dry outside. The skin surface can be exposed to rather extreme variations in ambient conditions (e.g. water activity, temperature and pH), with potential effects on the barrier function. Increased understanding of how the barrier is affected by such changes is highly relevant for regulation of transdermal uptake of exogenous chemicals. In the present study we investigate the effect of hydration and the use of a well-known humectant, urea, on skin barrier ultrastructure by means of confocal Raman microspectroscopy. We also perform dynamic vapor sorption (DVS) microbalance measurements to examine the water uptake capacity of SC pretreated with urea. Based on novel Raman images, constructed from 2D spectral maps, we can distinguish large water inclusions within the skin membrane exceeding the size of fully hydrated corneocytes. We show that these inclusions contain water with spectral properties similar to that of bulk water. The results furthermore show that the ambient water activity has an important impact on the formation of these water inclusions as well as on the hydration profile across the membrane. Urea significantly increases the water uptake when present in skin, as compared to skin without urea, and it promotes formation of larger water inclusions in the tissue. The results confirm that urea can be used as a humectant to increase skin hydration.

  • 3. Almandoz-Gil, Leire
    et al.
    Welander, Hedvig
    Ihse, Elisabet
    Khoonsari, Payam Emami
    Musunuri, Sravani
    Lendel, Christofer
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sigvardson, Jessica
    Karlsson, Mikael
    Ingelsson, Martin
    Kultima, Kim
    Bergstrom, Joakim
    Low molar excess of 4-oxo-2-nonenal and 4-hydroxy-2-nonenal promote oligomerization of alpha-synuclein through different pathways2017In: Free Radical Biology & Medicine, ISSN 0891-5849, E-ISSN 1873-4596, Vol. 110, 421-431 p.Article in journal (Refereed)
    Abstract [en]

    Aggregated alpha-synuclein is the main component of Lewy bodies, intraneuronal inclusions found in brains with Parkinson's disease and dementia with Lewy bodies. A body of evidence implicates oxidative stress in the pathogenesis of these diseases. For example, a large excess (30: 1, aldehyde: protein) of the lipid peroxidation end products 4-oxo-2-nonenal (ONE) or 4-hydroxy-2-nonenal (HNE) can induce alpha-synuclein oligomer formation. The objective of the study was to investigate the effect of these reactive aldehydes on alpha-synuclein at a lower molar excess (3: 1) at both physiological (7.4) and acidic (5.4) pH. As observed by size-exclusion chromatography, ONE rapidly induced the formation of alpha-synuclein oligomers at both pH values, but the effect was less pronounced under the acidic condition. In contrast, only a small proportion of alpha-synuclein oligomers were formed with low excess HNE-treatment at physiological pH and no oligomers at all under the acidic condition. With prolonged incubation times (up to 96 h), more alpha-synuclein was oligomerized at physiological pH for both ONE and HNE. As determined by Western blot, ONE-oligomers were more SDS-stable and to a higher-degree cross-linked as compared to the HNE-induced oligomers. However, as shown by their greater sensitivity to proteinase K treatment, ONE-oligomers, exhibited a less compact structure than HNE-oligomers. As indicated by mass spectrometry, ONE modified most Lys residues, whereas HNE primarily modified the His50 residue and fewer Lys residues, albeit to a higher degree than ONE. Taken together, our data show that the aldehydes ONE and HNE can modify alpha-synuclein and induce oligomerization, even at low molar excess, but to a higher degree at physiological pH and seemingly through different pathways.

  • 4. Amme, Marcus
    et al.
    Pehrman, Reijo
    Deutsch, Rudolf
    Roth, Olivia
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Combined effects of Fe(II) and oxidizing radiolysis products on UO2 and PuO2 dissolution in a system containing solid UO2 and PuO22012In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 430, no 1-3, 1-5 p.Article in journal (Refereed)
    Abstract [en]

    The stability of UO2 spent nuclear fuel in an oxygen-free geological repository depends on the absence of oxidizing reaction partners in the near field. This work investigates the reactions between the products of water radiolysis by alpha radiation and Fe(II) an the effect on UO2 dissolution. Solid (PuO2)-Pu-238 powder and UO2 pellet were allowed to react in Fe(II) solution in oxygen-free batch reactor tests and kinetics of the subsequent redox reactions were measured. Depending on the concentration of Fe(II) (tests with 10(-5) and 10(-4) mol L-1 were made), the induced redox reactions took place between 20 and 400 h. Dissolved uranium concentrations went first through a minimum caused by reduction, followed by a maximum caused by radiolytic oxidation, and eventually reached another minimum, probably due to sorption on precipitated Fe(III). Plutonium concentrations were decreasing steadily after going through a maximum about 70 h from the start of the experiments. The results show that in the presence of the strong alpha-radiolytic field induced by the presence of solid Pu-238, the behavior of the system is largely governed by Fe(II) as it controls the H2O2 concentration, reduces U(VI) in solution and drives the Fenton reaction leading to the oxidation of Pu(IV).

  • 5.
    An, Junxue
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Liu, Xiaoyan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Linse, Per
    Dedinaite, Andra
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. SP Technical Research Institute of Sweden, Sweden .
    Winnik, Francoise M.
    Claesson, Per M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Tethered Poly(2-isopropyl-2-oxazoline) Chains: Temperature Effects on Layer Structure and Interactions Probed by AFM Experiments and Modeling2015In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 31, no 10, 3039-3048 p.Article in journal (Refereed)
    Abstract [en]

    Thermoresponsive polymer layers on silica surfaces have been obtained by utilizing electrostatically driven adsorption of a cationic-nonionic diblock copolymer. The cationic block provides strong anchoring to the surface for the nonionic block of poly(2-isopropyl-2-oxazoline), referred to as PIPOZ. The PIPOZ chain interacts favorably with water at low temperatures, but above 46 degrees C aqueous solutions of PIPOZ phase separate as water becomes a poor solvent for the polymer. We explore how a change in solvent condition affects interactions between such adsorbed layers and report temperature effects on both normal forces and friction forces. To gain further insight, we utilize self-consistent lattice mean-field theory to follow how changes in temperature affect the polymer segment density distributions and to calculate surface force curves. We find that with worsening of the solvent condition an attraction develops between the adsorbed PIPOZ layers, and this observation is in good agreement with predictions of the mean-field theory. The modeling also demonstrates that the segment density profile and the degree of chain interpenetration under a given load between two PIPOZ-coated surfaces rise significantly with increasing temperature.

  • 6.
    Ansari, Farhan
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Erik, Lindh
    Furo, Istvan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Mats, Johansson
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Lars, Berglund
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Interface tailoring through covalent hydroxyl-epoxy bonds improves  hygromechanical stability in nanocellulose materialsManuscript (preprint) (Other academic)
    Abstract [en]

    Wide-spread use of cellulose nanofibril (CNF) biocomposites and nanomaterials is limited by CNF moisture sensitivity due to surface hydration. We report on a versatile and scalable interface tailoring route for CNF to address this, based on technically important epoxide chemistry. Bulk impregnation of epoxide-amine containing liquids is used to show that CNF hydroxyls can react with epoxides at high rates and high degree of conversion to form covalent bonds. Reactions take place inside nanostructured CNF networks under benign conditions, and are verified by solid state NMR. Epoxide modified CNF nanopaper shows significantly improved mechanical properties under moist and wet conditions. High resolution microscopy is used in fractography studies to relate the property differences to structural change. The cellulose-epoxide interface tailoring concept is versatile in that the functionality of molecules with epoxide end-groups can be varied over a wide range. Furthermore, epoxide reactions with nanocellulose can be readily implemented for processing of moisture-stable, tailored interface biocomposites in the form of coatings, adhesives and molded composites.

  • 7.
    Ansari, Farhan
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Biocomposites.
    Lindh, Erik L.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center. Innventia AB, Sweden.
    Furo, Istvan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Johansson, Mats K.G.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Coating Technology.
    Berglund, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Biocomposites. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Interface tailoring through covalent hydroxyl-epoxy bonds improves hygromechanical stability in nanocellulose materials2016In: Composites Science And Technology, ISSN 0266-3538, E-ISSN 1879-1050, Vol. 134, 175-183 p.Article in journal (Refereed)
    Abstract [en]

    Wide-spread use of cellulose nanofibril (CNF) biocomposites and nanomaterials is limited by CNF moisture sensitivity due to surface hydration. We report on a versatile and scalable interface tailoring route for CNF to address this, based on technically important epoxide chemistry. Bulk impregnation of epoxide-amine containing liquids is used to show that CNF hydroxyls can react with epoxides at high rates and high degree of conversion to form covalent bonds. Reactions take place inside nanostructured CNF networks under benign conditions, and are verified by solid state NMR. Epoxide modified CNF nanopaper shows significantly improved mechanical properties under moist and wet conditions. High resolution microscopy is used in fractography studies to relate the property differences to structural change. The cellulose-epoxide interface tailoring concept is versatile in that the functionality of molecules with epoxide end-groups can be varied over a wide range. Furthermore, epoxide reactions with nanocellulose can be readily implemented for processing of moisture-stable, tailored interface biocomposites in the form of coatings, adhesives and molded composites.

  • 8. Armstrong, David A.
    et al.
    Huie, Robert E.
    Koppenol, Willem H.
    Lymar, Sergei V.
    Merenyi, Gabor
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Neta, Pedatsur
    Ruscic, Branko
    Stanbury, David M.
    Steenken, Steen
    Wardman, Peter
    Standard electrode potentials involving radicals in aqueous solution: inorganic radicals (IUPAC Technical Report)2015In: Pure and Applied Chemistry, ISSN 0033-4545, E-ISSN 1365-3075, Vol. 87, no 11-12, 1139-1150 p.Article in journal (Refereed)
    Abstract [en]

    Recommendations are made for standard potentials involving select inorganic radicals in aqueous solution at 25 degrees C. These recommendations are based on a critical and thorough literature review and also by performing derivations from various literature reports. The recommended data are summarized in tables of standard potentials, Gibbs energies of formation, radical pK(a)'s, and hemicolligation equilibrium constants. In all cases, current best estimates of the uncertainties are provided. An extensive set of Data Sheets is appended that provide original literature references, summarize the experimental results, and describe the decisions and procedures leading to each of the recommendations.

  • 9. Ashokkumar, Thanganadar
    et al.
    Rajadurai, Arunachalam
    Gouthama,
    Hussami, Linda L.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    A study of densification and on factors affecting the density of Ni (x)-Fe100-x nanopowders prepared by mechanical alloying and sintered by spark plasma2013In: The International Journal of Advanced Manufacturing Technology, ISSN 0268-3768, E-ISSN 1433-3015, Vol. 65, no 9-12, 1201-1213 p.Article in journal (Refereed)
    Abstract [en]

    Mechanical alloying through high-energy ball milling was used in the production of Ni-Fe alloy powders from elemental Ni and Fe powders of average particle size 80 and 25 mu m, respectively. High-energy planetary ball milling at room temperature was performed for various time durations ranging between 2 and 100 h. SPS apparatus was used for sintering of powder particles. Density of all specimens was reported and a maximum densification of 99 % was achieved in 50 wt.% Ni-Fe milled for 16 h prior to spark plasma sintering at 1,223 K.

  • 10. Athavale, Rohini
    et al.
    Dinkel, Christian
    Wehrli, Bernhard
    Bakker, Eric
    Crespo, Gaston A.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Brand, Andreas
    Robust Solid-Contact Ion Selective Electrodes for High-Resolution In Situ Measurements in Fresh Water Systems2017In: ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS, ISSN 2328-8930, Vol. 4, no 7, 286-291 p.Article in journal (Refereed)
    Abstract [en]

    Biogeochemical processes are often confined to very narrow zones in aquatic systems. Therefore, highly resolved in situ measurements are required to study these processes. Potentiometric solid -contact ion selective electrodes (SC-ISEs) are promising tools for such measurements. SCISEs show good performance in analyses under controlled experimental conditions. Very few sensor designs, however, can sustain the challenges of natural water matrices and external environmental conditions during in situ applications. We fabricated ammonium and pH selective SC-ISEs with functionalized multiwalled carbon nanotubes (f-MWCNT) as a solid contact. Their functionality was tested in the laboratory and applied in situ for vertical profiling in a eutrophic lake. Sensors were insensitive to strong redox changes, high sulfide concentrations, and bright daylight conditions during the application in the lake. In addition, sensors are easily fabricated and exhibit short response times (<10 s). The proposed design of SC-ISEs based on f-MWCNTs is quite suitable for high-resolution in situ profiling of ionic species in fresh water lakes.

  • 11. Baias, Maria
    et al.
    Dumez, Jean-Nicolas
    Svensson, Per Henrik
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Schantz, Staffan
    Day, Graeme M.
    Emsley, Lyndon
    De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography2013In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 135, no 46, 17501-17507 p.Article in journal (Refereed)
    Abstract [en]

    The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid is determined using a protocol for NMR powder crystallography at natural isotopic abundance combining solid-state H-1 NMR spectroscopy, crystal structure prediction, and density functional theory chemical shift calculations. This is the first example of NMR crystal structure determination for a molecular compound of previously unknown structure, and at 422 g/mol this is the largest compound to which this method has been applied so far.

  • 12.
    Barreiro Fidalgo, Alexandre
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Experimental studies of radiation-induced dissolution of UO2: The effect of intrinsic solid phase properties and external factors2017Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Dissolution of the UO2 matrix is one of the potential routes for radionuclide release in a future deep geological repository for spent nuclear fuel. This doctoral thesis focuses on interfacial reactions of relevance in radiation-induced dissolution of UO2 and is divided in two parts:

    In the first part, we sought to explore the effects of solid phase composition:

    The impact of surface stoichiometry on the reactivity of UO2 towards aqueous radiolytic oxidants was studied. H2O2 reacts substantially faster with stoichiometric UO2 than with hyperstoichiometric UO2. In addition, the release of uranium from stoichiometric UO2 is lower than from hyperstoichiometric UO2. The behavior of stoichiometric powder changes with exposure to H2O2, approaching the behavior of hyperstoichiometric UO2 with the number of consecutive H2O2 additions.

    The impact of Gd-doping on the oxidative dissolution of UO2 in an aqueous system was investigated. A significant decrease in uranium dissolution and higher stability towards H2O2 for (U,Gd)O2 pellets compared to standard UO2 was found.

    In the second part, we sought to look at the effect of external factors:

    The surface reactivity of H2 and O2 was studied to understand the overall oxide surface reactivity of aqueous molecular radiolysis products. The results showed that hydrogen-abstracting radicals and H2O2 are formed in these systems. Identical experiments performed in aqueous systems containing UO2 powder showed that the simultaneous presence of H2 and O2 enhances the oxidative dissolution of UO2 compared to a system not containing H2.

    The effect of groundwater components such as bentonite and sulfide on the oxidative dissolution of UO2 was also explored. The presence of bentonite and sulfide in water could either delay or prevent in part the release of uranium to the environment. The Pd catalyzed H2 effect is more powerful than the sulfide effect. The poisoning of Pd catalyst is not observed under the conditions studied.

  • 13.
    Barreiro Fidalgo, Alexandre
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Radiation induced dissolution of (U, Gd)O2 pellets in aqueous solution: A comparison to standard UO2 pelletsManuscript (preprint) (Other academic)
    Abstract [en]

    In this work, the impact of burnable absorbers doping (Gd, 3-8%wt.) on the oxidative dissolution of UO2 in an aqueous system was studied by H2O2 and γ-irradiation induced dissolution experiments. The results showed a significant decrease in uranium dissolution and higher stability towards H2O2 for (U,Gd)O2 pellets compared to standard UO2. The resulting decrease in the final oxidative dissolution yield was mainly attributed to decreased redox reactivity of the UO2-matrix upon doping. During gamma radiation induced experiments, the difference in uranium release was even more pronounced compared to H2O2 induced dissolution experiments.

  • 14.
    Barreiro Fidalgo, Alexandre
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Kumagai, Yuta
    Japan Atomic Energy Agency.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Impact of stoichiometry on the reactivity of UO2 towards radiolytic oxidantsManuscript (preprint) (Other academic)
  • 15.
    Barreiro Fidalgo, Alexandre
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sundin, Sara
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Effect of bentonite on radiation induced dissolution of UO2 in an aqueous system2014In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 447, no 1-3, 73-76 p.Article in journal (Refereed)
    Abstract [en]

    In order to elucidate the impact of bentonite on the process of radiation induced oxidative dissolution of UO2 in an aqueous system, the dissolution of U(VI) and consumption of H2O2 over time has been studied. In addition, γ-irradiation experiments were performed to study a more relevant and complex system, serving as a comparison with the previously stated system. In both cases, the experiments revealed that the presence of bentonite in water could either delay or prevent in part the release of uranium to the environment. The cause is mainly attributed to the scavenging of radiolytic oxidants rather than to the adsorption of uranium onto bentonite.

  • 16. Belombe, M. M.
    et al.
    Nenwa, J.
    Wankap Kouamo, J. S. T.
    Ponou, S.
    Fischer, Andreas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    catena-Poly[[[(oxamide dioxime-kappa N-2,N ')copper(II)]-mu-L-tartrato-kappa O-4(1),O-2:O-3,O-4] tetrahydrate]: a chiral nanochannel framework hosting solvent water molecules2012In: Acta Crystallographica Section C: Crystal Structure Communications, ISSN 0108-2701, E-ISSN 1600-5759, Vol. 68, no 5, m131-m134 p.Article in journal (Refereed)
    Abstract [en]

    The crystal structure of the title compound, {[Cu(C4H4O6)(C2H6N4O2)].4H2O}n, contains the central CuII cation in a distorted octahedral coordination, symmetrically chelated by the two imine N atoms of a neutral oxamide dioxime (H2oxado) ligand [CuN = 1.9829 (16) angstrom] and unsymmetrically bis-chelated by two halves of the l-(+)-tartrate(2-) (tart) ligands, each half being linked to the CuII cation via the deprotonated carboxylate group and protonated hydroxy group [CuO = 1.9356 (14) and 2.4674 (13) angstrom, respectively]. The extended asymmetric unit is defined by twofold axes, one passing through the CuII cation and the centre of the oxamide dioxime (H2oxado) ligand and the another two (symmetry related) bisecting the central CC bonds of the tartrate ions. The structure is chiral, consisting of enantiomeric linear-chain polymers oriented along [001], with virtual monomeric {Cu(tart0.5)2(H2oxado)} repeat units and with the chains interleaved face-to-face into `twin pillars'. Nanochannels exist, running parallel to the c axis and bisecting a and b, which host `double strings' of solvent water molecules. Extensive hydrogen bonding (OH...O and NH...O) between the chains and solvent water molecules, together with extended ps interactions, consolidate the bulk crystal structure.

  • 17. Bergman, J.
    et al.
    Pettersson, B.
    Hasimbegovic, V.
    Svensson, Per H.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. AstraZeneca R&D, Pharmaceut Dev, Sweden.
    Thionations using a P4S10-pyridine complex in solvents such as acetonitrile and dimethyl sulfone2011In: Journal of Organic Chemistry, ISSN 0022-3263, E-ISSN 1520-6904, Vol. 76, no 6, 1546-1553 p.Article in journal (Refereed)
    Abstract [en]

    Tetraphosphorus decasulfide (P 4S 10) in pyridine has been used as a thionating agent for a long period of time. The moisture-sensitive reagent has now been isolated in crystalline form, and the detailed structure has been determined by X-ray crystallography. The thionating power of this storable reagent has been studied and transferred to solvents such as acetonitrile in which it has proven to be synthetically useful and exceptionally selective. Its properties have been compared with the so-called Lawesson reagent (LR). Particularly interesting are the results from thionations at relatively high temperatures (̃165 °C) in dimethyl sulfone as solvent. Under these conditions, for instance, acridone and 3-acetylindole could quickly be transformed to the corresponding thionated derivatives. Glycylglycine similarly gave piperazinedithione. At these temperatures, LR is inefficient due to rapid decomposition. The thionated products are generally cleaner and more easy to obtain because in the crystalline reagent, impurities which invariably are present in the conventional reagents, P 4S 10 in pyridine or LR, have been removed.

  • 18. Bergman, Jan
    et al.
    Arewang, Carl-Johan
    Svensson, Per H.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. SP Process Development, Sweden .
    Oxidative Ring Expansion of Spirocyclic Oxindole Derivatives2014In: Journal of Organic Chemistry, ISSN 0022-3263, E-ISSN 1520-6904, Vol. 79, no 19, 9065-9073 p.Article in journal (Refereed)
    Abstract [en]

    Oxidation of the spirocyclic oxindole derivative, isamic acid 1, led to decarboxylation and ring expansion to quinazolino[4,5-b]quinazoline-6,8-dione 7 rather than, as previously believed, its isomer 6. The structure of 7 was confirmed by X-ray crystallography. Condensation of isatin (indole-2,3-dione) and 2-aminobenzamide led to the spirocyclic molecule, spiro[3H-indole-3,2'(1H)quinazoline]-2,4'(1H,3H)dione 8, which was also identified as an intermediate in the oxidation of isamic acid. Mild hydrolysis of 7 gave the 10-membered molecule 22. Isamic acid could easily be converted to N-nitrosoisamic acid, which when heated in ethanol underwent a ring expansion to a hydroximino derivative, 38, of compound 6. The structure of 38 was confirmed by X-ray crystallography.

  • 19.
    Besharat, Zahra
    et al.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Göthelid, Mats
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
    Soldemo, Markus
    Halldin Stenlid, Joakim
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Önsten, Anneli
    Weissenrieder, Jonas
    Brinck, Tore
    Dehydrogenation of methanol on Cu2O(100) and (111)Manuscript (preprint) (Other academic)
  • 20.
    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.

  • 21.
    Bhagavathiachari, Muthuraaman
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Elumalai, Viswanathan
    Vlachopoulos, Nick
    Safdari, Majid
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Gao, Jiajia
    KTH, School of Chemical Science and Engineering (CHE), Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Gardner, James M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    A quasi-liquid polymer-based cobalt redox mediator electrolyte for dye-sensitized solar cells2013In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 40, 17419-17425 p.Article in journal (Refereed)
    Abstract [en]

    Recently, cobalt redox electrolyte mediators have emerged as a promising alternative to the commonly used iodide/triiodide redox shuttle in dye-sensitized solar cells (DSCs). Here, we report the successful use of a new quasi-liquid, polymer-based electrolyte containing the Co3+/Co2+ redox mediator in 3-methoxy propionitrile solvent in order to overcome the limitations of high cell resistance, low diffusion coefficient and rapid recombination losses. The performance of the solar cells containing the polymer based electrolytes increased by a factor of 1.2 with respect to an analogous electrolyte without the polymer. The performances of the fabricated DSCs have been investigated in detail by photovoltaic, transient electron measurements, EIS, Raman and UV-vis spectroscopy. This approach offers an effective way to make high-performance and long-lasting DSCs.

  • 22.
    Bielejewski, Michal
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Giesecke, Marianne
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Furó, Istvan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    On electrophoretic NMR. Exploring high conductivity samples2014In: Journal of magnetic resonance (San Diego, Calif. 1997: Print), ISSN 1090-7807, E-ISSN 1096-0856, Vol. 243, 17-24 p.Article in journal (Refereed)
    Abstract [en]

    The performance of a new electrophoretic NMR (eNMR) method that uses a Carr-Purcell-Meiboom-Gill echo train with repeated electric field reversal is investigated. We show that this pulse sequence, with acronym CPMGER, yields strongly reduced artifacts from convective flow effects caused by the simultaneous presence of electroosmotic and thermal driving forces. We demonstrate the achieved improvements in various aqueous solutions. Ultimately, the method can be used for obtaining electrophoretic mobilities by eNMR without relying on uncharged reference molecules, otherwise a significant limitation for electrophoretic experiments performed with nuclei other than 1H.

  • 23.
    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, 11450-11455 p.Article 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.

  • 24.
    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.   

  • 25.
    Björkbacka, Åsa
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Hosseinpour, Saman
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Johnson, 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.
    Radiation induced corrosion of copper for spent nuclear fuel storage2013In: Radiation Physics and Chemistry, ISSN 0969-806X, Vol. 92, 80-86 p.Article in journal (Refereed)
    Abstract [en]

    The long term safety of repositories for radioactive waste is one of the main concerns for countries utilizing nuclear power. The integrity of engineered and natural barriers in such repositories must be carefully evaluated in order to minimize the release of radionuclides to the biosphere. One of the most developed concepts of long term storage of spent nuclear fuel is the Swedish KBS-3 method. According to this method, the spent fuel will be sealed inside copper canisters surrounded by bentonite clay and placed 500 m down in stable bedrock. Despite the importance of the process of radiation induced corrosion of copper, relatively few studies have been reported. In this work the effect of the total gamma dose on radiation induced corrosion of copper in anoxic pure water has been studied experimentally. Copper samples submerged in water were exposed to a series of total doses using three different dose rates. Unirradiated samples were used as reference samples throughout. The copper surfaces were examined qualitatively using IRAS and XPS and quantitatively using cathodic reduction. The concentration of copper in solution after irradiation was measured using ICP-AES. The influence of aqueous radiation chemistry on the corrosion process was evaluated based on numerical simulations. The experiments show that the dissolution as well as the oxide layer thickness increase upon radiation. Interestingly, the evaluation using numerical simulations indicates that aqueous radiation chemistry is not the only process driving the corrosion of copper in these systems.

  • 26.
    Björkbacka, Åsa
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Hosseinpour, Saman
    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.
    Radiation Induced Corrosion of Copper in Anoxic Aqueous Solution2012In: Electrochemical and solid-state letters, ISSN 1099-0062, Vol. 15, no 5, C5-C7 p.Article in journal (Refereed)
    Abstract [en]

    The effect of gamma radiation on corrosion of copper under anoxic conditions in pure water has been studied experimentally. Copper samples submerged in water were exposed to dose rates of 0.37 or 0.77 kGy/h. Reference samples were used throughout. The copper surfaces have been examined using the techniques of SEM-EDS, IRAS, CR spectroscopy and AFM. Dissolution of copper was measured using ICP-OES. The results show that irradiated samples are more corroded than corresponding reference samples. This is also reflected by the increased concentration of copper in water after irradiation. Surface examination also reveals local corrosion features.

  • 27.
    Björkbacka, Åsa
    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.
    Radiation Induced Corrosion of Copper in Humid Air and Argon Atmospheres2017In: Journal of the Electrochemical Society, ISSN 0013-4651, E-ISSN 1945-7111, Vol. 164, no 4, C201-C206 p.Article in journal (Refereed)
    Abstract [en]

    Corrosion of copper is a key-issue in the safety assessment of deep geological repositories for spent nuclear fuel utilizing copper coated canisters to isolate the spent nuclear fuel from the surrounding environment. Of particular interest is the radiation induced corrosion attributed to the inherent radioactivity of the spent nuclear fuel. In this work we have studied the radiation induced corrosion of copper in humid air and argon atmospheres. Polished copper cubes were gamma irradiated in the environments mentioned above at ambient temperature. Reference samples, not irradiated but otherwise treated under the exact same conditions as the irradiated samples, were used throughout the study. The oxide layers formed during radiation exposure were studied using cathodic reduction, infrared reflection/absorption spectroscopy, and the surfaces were examined using scanning electron microscopy. When possible, the concentration of copper in solution was measured using inductively coupled plasma atomic emission spectroscopy. The experimental results clearly show that radiation induced corrosion of copper in humid air as well as in humid argon is significantly more extensive than the corresponding process in anaerobic water. This is well in line with the recently proposed mechanism for radiation-induced corrosion of copper in anaerobic water. The very similar behavior of copper irradiated in humid air and in humid argon implies that the radiolytically formed HNO3 in the case of humid air has negligible impact on the radiation-induced corrosion compared to the radiolytically formed hydroxyl radical.

  • 28.
    Björkbacka, Åsa
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Johnson, 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.
    Radiation induced corrosion of copper in humid air and argonManuscript (preprint) (Other academic)
  • 29.
    Björkbacka, Åsa
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Johnson, 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.
    The role of the oxide layerin radiation induced corrosion of copper in anoxic waterManuscript (preprint) (Other academic)
  • 30.
    Björkbacka, Åsa
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Yang, Miao
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Gasparrini, Claudia
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    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.
    Kinetics and mechanisms of reactions between H2O2 and copper and copper oxides2015In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 44, no 36, 16045-16051 p.Article in journal (Refereed)
    Abstract [en]

    One of the main challenges for the nuclear power industry today is the disposal of spent nuclear fuel. One of the most developed methods for its long term storage is the Swedish KBS-3 concept where the spent fuel is sealed inside copper canisters and placed 500 meters down in the bedrock. Gamma radiation will penetrate the canisters and be absorbed by groundwater thereby creating oxidative radiolysis products such as hydrogen peroxide (H2O2) and hydroxyl radicals (HO[radical dot]). Both H2O2 and HO[radical dot] are able to initiate corrosion of the copper canisters. In this work the kinetics and mechanism of reactions between the stable radiolysis product, H2O2, and copper and copper oxides were studied. Also the dissolution of copper into solution after reaction with H2O2 was monitored by ICP-OES. The experiments show that both H2O2 and HO[radical dot] are present in the systems with copper and copper oxides. Nevertheless, these species do not appear to influence the dissolution of copper to the same extent as observed in recent studies in irradiated systems. This strongly suggests that aqueous radiolysis can only account for a very minor part of the observed radiation induced corrosion of copper.

  • 31. Boissier, Catherine
    et al.
    Feidt, Francois
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Nordstierna, Lars
    Study of Pharmaceutical Coatings by Means of NMR Cryoporometry and SEM Image Analysis2012In: Journal of Pharmaceutical Sciences, ISSN 0022-3549, E-ISSN 1520-6017, Vol. 101, no 7, 2512-2522 p.Article in journal (Refereed)
    Abstract [en]

    Nuclear magnetic resonance (NMR) cryoporometry and scanning electron microscopy (SEM) image analysis have been used to investigate the size and shape distribution of pores in pharmaceutical coatings. The coatings were made from a mixture of hydroxypropylcellulose (HPC) and ethylcellulose (EC). Upon solvent evaporation from a solution consisting of both the polymers, a solid polymer film is formed, which after removal of the water-soluble HPC consists of a skeleton of EC. A change in the amount of HPC enables modification of the water permeability through the films. By means of NMR cryoporometry, the presence of small pores (radius below 400 nm) was revealed with no significant change in the pore size distribution (PSD) as the HPC content in the films were changed. NMR cryoporometry showed the presence of channels of a characteristic 30-nm length scale in the films that contained more than 22% HPC. Below this threshold, the lack of interconnecting channels seems to prevent complete HPC dissolution and thereby the water permeability. SEM image analysis showed pore sizes that ranged from hundreds of nanometers up to few micrometers. Above the 22% threshold, further increase of HPC in the films resulted in an increased pore volume and wider PSD.

  • 32. 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, Vol. 9, no 4, 724-726 p.Article 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.

  • 33.
    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.

  • 34.
    Brinck, Tore
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Introduction to Green Energetic Materials2014In: Green Energetic Materials, Wiley-Blackwell, 2014, 1-14 p.Chapter in book (Refereed)
    Abstract [en]

    This chapter begins with a short summary of the history of energetic materials. It is emphasized that developments generally have been driven by the objectives of improving performance and safety of handling. In addition to these objectives, new materials should also be green. This requirement is considered in relation to green chemistry and other tools for improving the sustainability of new products. A definition of a green energetic materials from the principles of green chemistry is presented. The chapter goes on to analyze past and present attempts to introduce green propulsion technologies to civil space travel. This analysis shows that the development of a green propellant system and its associated engine system is a lengthy and expensive process. The chances of succeeding seem to largely depend on the size of the engine system.

  • 35.
    Brinck, Tore
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Preface2014In: Green Energetic Materials, Wiley-Blackwell, 2014, xi-xii p.Chapter in book (Refereed)
  • 36.
    Brinck, Tore
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Carlqvist, Peter
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Halldin Stenlid, Joakim
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding2016In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 120, no 50, 10023-10032 p.Article in journal (Refereed)
    Abstract [en]

    A new local property, the local electron attachment energy [E(r)], is introduced and is demonstrated to, be a useful guide to predict intermolecular interactions and chemical reactivity. The E(r) is analogous to the average local ionization energy but indicates susceptibility toward interactions with nucleophiles rather than electrophiles. The functional form E(r) is motivated based on Janak's theorem and the piecewise linear energy dependence of electron addition to atomic and molecular systems. Within the generalized Kohn-Sham method (GKS-DFT), only the virtual orbitals with negative eigenvalues contribute to E(r). In the, present study, E(r) has been computed from orbitals obtained from GKS-DFT computations with a hybrid exchange correlation functional. It is shown that E(r) computed on a molecular isodengty surface, E-S(r), reflects the regioselectivity and relative reactivity for nucleophilic aromatic substitution, nucleophilic addition to activated double bonds, and formation of halogen bonds. Good to excellent correlations between experimental or theoretical measures of interaction strengths and minima in E-S(r) (E-S,E-min) are demonstrated.

  • 37.
    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, 15-44 p.Chapter 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.

  • 38. Bronken, Ida Antonia Tank
    et al.
    Boon, Jaap J.
    Corkery, Robert W.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Kutzke, Hartmut
    Steindal, Calin Constantin
    On the changing appearance of, and potential treatment options for, softening and dripping paints in CoBrA oil paintings2016In: Studies in Conservation, ISSN 0039-3630, E-ISSN 2047-0584, Vol. 61, 269-270 p.Article in journal (Refereed)
  • 39. Cai, Yixiao
    et al.
    Lendel, Christofer
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Österlund, Lars
    Kasrayan, Alex
    Lannfelt, Lars
    Ingelsson, Martin
    Nikolajeff, Fredrik
    Karlsson, Mikael
    Bergstrom, Joakim
    Changes in secondary structure of alpha-synuclein during oligomerization induced by reactive aldehydes2015In: Biochemical and Biophysical Research Communications - BBRC, ISSN 0006-291X, E-ISSN 1090-2104, Vol. 464, no 1, 336-341 p.Article in journal (Refereed)
    Abstract [en]

    The oxidative stress-related reactive aldehydes 4-hydroxy-2-nonenal (HNE) and 4-oxo-2-nonenal (ONE) have been shown to promote formation of alpha-synuclein oligomers in vitro. However, the changes in secondary structure of alpha-synuclein and the kinetics of the oligomerization process are not known and were the focus of this study. Size exclusion chromatography showed that after 1 h of incubation, HNE induced the formation of an oligomeric alpha-synuclein peak with a molecular weight of about similar to 2000 kDa, which coincided with a decreasing similar to 50 kDa monomeric peak. With prolonged incubation (up to 24 h) the oligomeric peak became the dominating molecular species. In contrast, in the presence of ONE, a similar to 2000 oligomeric peak was exclusively observed after 15 min of incubation and this peak remained constant with prolonged incubation. Western blot analysis of HNE-induced alpha-synuclein oligomers showed the presence of monomers (15 kDa), SDS-resistant low molecular (30-160 kDa) and high molecular weight oligomers (>= 260 kDa), indicating that the oligomers consisted of both covalent and non-covalent protein. In contrast, ONE-induced alpha-synuclein oligomers only migrated as covalent cross-linked high molecular-weight material (>= 300 kDa). Both circular dichroism (CD) and Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy showed that the formation of HNE- and ONE-induced oligomers coincided with a spectral change from random coil to beta-sheet. However, ONE-induced alpha-synuclein oligomers exhibited a slightly higher degree of beta-sheet. Taken together, our results indicate that both HNE and ONE induce a change from random coil to beta-sheet structure that coincides with the formation of alpha-synuclein oligomers; albeit through different kinetic pathways depending on the degree of cross-linking. (C) 2015 Elsevier Inc. All rights reserved.

  • 40.
    Chen, Cheng
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Cheng, Ming
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Gao, Jiajia
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. KTH, School of Information and Communication Technology (ICT), Centres, Zhejiang-KTH Joint Research Center of Photonics, JORCEP.
    Application of benzodithiophene based A-D-A structured materials in efficient perovskite solar cells and organic solar cells2016In: Nano Energy, ISSN 2211-2855, Vol. 23, 40-49 p.Article in journal (Refereed)
    Abstract [en]

    In this work, we have designed and synthesized a novel molecular material, BDT-C1, in which the core unit, benzodithiophene (BDT), was functionalized by thiophene (TP) and benzo-[c][1,2,5]-thiadiazole (BTZ) derivatives to generate extended pi-conjugation. BDT-C1 shows high hole mobility and high conductivity in its pristine form, in combination with appropriate energy level alignment with respect to [CH3NH3]PbI3 and PC70BM, qualifying the material as a good candidate for application both in perovskite solar cells (PSCs) as dopant-free hole transport material (HTM) and in OSCs as donor material. The champion PSCs based on BDT-C1 show an average conversion efficiency (PCE) of 13.4% (scan forward: 13.9%; scan backward: PCE=12.9%, scan rate: 10 mV/s). Although the average efficiency obtained is slightly lower than that of reference devices based on the well-known doped HTM Spiro-OMeTAD (13.7%), the BDT-C1 based devices exhibit better stability. Moreover, BDT-C1 as a donor material in OSCs also shows good performance in combination with PC70BM as acceptor material, and an efficiency of 6.1% was obtained. The present results demonstrate that BDT-C1 works well as both donor material in OSCs as well as dopant-free HTMs for efficient PSCs.

  • 41. Chen, Cheng
    et al.
    Zhang, Wei
    Cong, Jiayan
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Cheng, Ming
    Zhang, Biaobiao
    Chen, Hong
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Li, Ruifeng
    Safdari, Majid
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    Cu(II) Complexes as p-Type Dopants in Efficient Perovskite Solar Cells2017In: ACS ENERGY LETTERS, ISSN 2380-8195, Vol. 2, no 2, 497-503 p.Article in journal (Refereed)
    Abstract [en]

    In this work, two Cu(II) complex compounds are designed and synthesized for applications as p-type dopants in solid-state perovskite solar cells (PSCs). Through the characterization of the optical and electrochemical properties, the complex Cu(bpcm)(2) is shown to be eligible for oxidization of the commonly used hole-transport material (HTM) SpiroOMeTAD. The reason is the electron-withdrawing effect of the chloride groups on the ligands. When the complex was applied as p-type dopant in PSCs containing Spiro-OMeTAD as HTM, an efficiency as high as 18.5% was achieved. This is the first time a Cu(II) pyridine complex has been used as p-type dopant in PSCs.

  • 42. Chen, Song
    et al.
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Hua, Yong
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Li, Yuanyuan
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Wang, Xingzhu
    Ong, Beng
    Wong, Wai-Kwok
    Zhu, Xunjin
    Study of Arylamine-Substituted Porphyrins as Hole-Transporting Materials in High-Performance Perovskite Solar Cells2017In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 9, no 15, 13231-13239 p.Article in journal (Refereed)
    Abstract [en]

    To develop new hole-transporting materials (HTMs) for efficient and stable perovskite solar. cells (PSCs), 5,10,15,20-tetrakis{4-[N,N-di(4-thethoxylphenyl)amino-phenyl]}-porphyrin was prepared in gram scale through the direct condensation of pyrrole and 4-[bis(4-methoxyphenyl)amino]-benzaldehyde. Its Zn(II) and Cu(II) complexes exhibit excellent thermal and electrochemical stability, specifically a high hole Mobility and very favorable energetics for hole extraction that render them a new class of HTMs in organometallic halide PSCs. As expected, ZnP as HTM in PSCs affords a competitive power conversion efficiency (PCE) of 17.78%,which is comparable to that of the most powerful HTM of Spiro-MeOTAD (18.59%) under the same working conditions. Mean-While, the metal centers affect somewhat the photovoltaic performances that CuP as HTM produces a lower PCE of 15.36%. Notably, the PSCs employing ZnP show a much,better stability than Spiro-OMeTAD. Moreover, the two-porphyrin-based HTMs can be prepared from relatively cheap raw materials with a facile synthetic route. The results demonstrate that ZnP and CuP can be a new class of HTMs for efficient and stable PSCs. To the best of our knowledge, this is the best performance that porphyrin-based solar cells could show with PCE > 17%.

  • 43.
    Cheng, Ming
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Aitola, Kerttu
    Chen, Cheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Zhang, Fuguo
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sveinbjornsson, Kari
    Hua, Yong
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Boschloo, Gerrit
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Dalian Univ Technol.
    Acceptor Donor Acceptor type ionic molecule materials for efficient perovskite solar cells and organic solar cells2016In: NANO ENERGY, ISSN 2211-2855, Vol. 30, 387-397 p.Article in journal (Refereed)
    Abstract [en]

    Perovskite solar cells (PSCs) have attracted significant interest and hole transporting materials (HTMs) play important roles in achieving high efficiency. Here, we report additive free ionic type HTMs that are based on 2-ethylhexyloxy substituted benzodithiophene (BDT) core unit. With the ionization of end-capping pyridine units, the hole mobility and conductivity of molecular materials are greatly improved. Applied in PSCs, ionic molecular material M7-TFSI exhibits the highest efficiency of 17.4% in the absence of additives [lithium bis(trifluor-omethanesulfonyl)imide and 4-tert-butylpyridine]. The high efficiency is attributed to a deep highest occupied molecular orbital (HOMO) energy level, high hole mobility and high conductivity of M7-TFSI. Moreover, due to the higher hydrophobicity of M7-TFSI, the corresponding PSCs showed better stability than that of Spiro-OMeTAD based ones. In addition, the strong absorption and suitable energy levels of materials (M6, M7-13r and M7-TFSI) also qualify them as donor materials in organic solar cells (OSCs) and the devices containing M7-TFSI as donor material displayed an efficiency of 6.9%.

  • 44.
    Cheng, Ming
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Chen, Cheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Aitola, Kerttu
    Zhang, Fuguo
    Hua, Yong
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Boschloo, Gerrit
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Dalian University of Technology (DUT), China.
    Highly Efficient Integrated Perovskite Solar Cells Containing a Small Molecule-PC70BM Bulk Heterojunction Layer with an Extended Photovoltaic Response Up to 900 nm2016In: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 28, no 23, 8631-8639 p.Article in journal (Refereed)
    Abstract [en]

    We demonstrate a high efficiency perovskite solar cell (PSC) integrated with a bulk heterojunction layer, based on acceptor-donor-acceptor (A-D-A) type hole transport material (HTM) and PC70BM composite, yielding improved photoresponse. Two A-D-A-structured hole transporting materials termed M3 and M4 were designed and synthesized. Applied as HTMs in PSCs, power conversion efficiencies (PCEs) of 14.8% and 12.3% were obtained with M3 and M4, respectively. The HTMs M3 and M4 show competitive absorption, but do not contribute to photocurrent, resulting in low current density. This issue was solved by mixing the HTMs with PC70BM to form a bulk heterojunction (BHJ) layer and integrating this layer into the PSC as hole transport layer (HTL). Through careful interface optimization, the (FAPbI(3))(0.85)(MAPbBr(3))(0.15)/HTM:PC70BM integrated devices showed improved efficiencies of 16.2% and 15.0%, respectively. More importantly, the incident-photon-to-current conversion efficiency (IPCE) spectrum shows that the photoresponse is extended to 900 nm by integrating the M4:PC70BM based BHJ and (FAPbI(3))(0.85)(MAPbBr(3))(0.15) layers.

  • 45.
    Cheng, Ming
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Chen, Cheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Xu, Bo
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Hua, Yong
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Zhang, Fuguo
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. Dalian University of Technology (DUT), China.
    A novel phenoxazine-based hole transport material for efficient perovskite solar cell2015In: Journal of Energy Challenges and Mechanics, ISSN 2095-4956, E-ISSN 2056-9386, Vol. 24, no 6, 698-706 p.Article in journal (Refereed)
    Abstract [en]

    Based on the previous research work in our laboratory, we have designed and synthesized a small-molecule, hole transport material (HTM) POZ6-2 using phenoxazine (POZ) as central unit and dicyanovinyl units as electron-withdrawing terminal groups. Through the introduction of a 2-ethyl-hexyl bulky chain into the POZ core unit, POZ6-2 exhibits good solubility in organic solvents. In addition, POZ6-2 possesses appropriate energy levels in combination with a high hole mobility and conductivity in its pristine form. Therefore, it can readily be used as a dopant-free HTM in perovskite solar cells (PSCs) and a conversion efficiency of 10.3% was obtained. The conductivity of the POZ6-2 layer can be markedly enhanced via doping in combination with typical additives, such as 4-tert-butylpyridine (TBP) and lithium bis(trifluoromethanesulfonyl) imide (LiTFSI). Correspondingly, the efficiency of the PSCs was further improved to 12.3% using doping strategies. Under the same conditions, reference devices based on the well-known HTM Spiro-OMeTAD show an efficiency of 12.8%.

  • 46.
    Cheng, Ming
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Li, Yuanyuan
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Liu, Peng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Zhang, Fuguo
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Hajian, Alireza
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Wang, Haoxin
    State Key Laboratory of Fine Chemicals, Institute of Artificial Photosynthesis, DUT–KTH Joint Education and Research Centre on Molecular Devices, Dalian University of Technology (DUT), Dalian, China.
    Li, Jiajia
    State Key Laboratory of Fine Chemicals, Institute of Artificial Photosynthesis, DUT–KTH Joint Education and Research Centre on Molecular Devices, Dalian University of Technology (DUT), Dalian, China.
    Wang, Linqin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Yang, Xichuan
    State Key Laboratory of Fine Chemicals, Institute of Artificial Photosynthesis, DUT–KTH Joint Education and Research Centre on Molecular Devices, Dalian University of Technology (DUT), Dalian, China.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. State Key Laboratory of Fine Chemicals, Institute of Artificial Photosynthesis, DUT–KTH Joint Education and Research Centre on Molecular Devices, Dalian University of Technology (DUT), Dalian, China.
    A Perylenediimide Tetramer-Based 3D Electron Transport Material for Efficient Planar Perovskite Solar Cell2017In: Solar RRL, ISSN 2367-198X, Vol. 1, no 5, 1700046- p.Article in journal (Refereed)
    Abstract [en]

    A perylenediimide (PDI) tetramer-based three dimensional (3D) molecular material, termed SFX-PDI4, has been designed, synthesized, and characterized. The low-lying HOMO and LUMO energy levels, high electron mobility and good film-formation property make it a promising electron transport material (ETM) in inverted planar perovskite solar cells (PSCs). The device exhibits a high power conversion efficiency (PCE) of 15.3% with negligible hysteresis, which can rival that of device based on PC61BM. These results demonstrate that three dimensional PDI-based molecular materials could serve as high performance ETMs in PSCs.

  • 47.
    Cheng, Ming
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
    Li, Yuanyuan
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Safdari, Majid
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Chen, Cheng
    Liu, Peng
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Efficient Perovskite Solar Cells Based on a Solution Processable Nickel(II) Phthalocyanine and Vanadium Oxide Integrated Hole Transport Layer2017In: Advanced Energy Materials, ISSN 1614-6832, Vol. 7, no 14, 1602556Article in journal (Refereed)
    Abstract [en]

    An organic-inorganic integrated hole transport layer (HTL) composed of the solution-processable nickel phthalocyanine (NiPc) abbreviated NiPc-(OBu)(8) and vanadium(V) oxide (V2O5) is successfully incorporated into structured mesoporous perovskite solar cells (PSCs). The optimized PSCs show the highest stabilized power conversion efficiency of up to 16.8% and good stability under dark ambient conditions. These results highlight the potential application of organic-inorganic integrated HTLs in PSCs.

  • 48.
    Cheng, Ming
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Xu, Bo
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Chen, C.
    Yang, X.
    Zhang, F.
    Tan, Q.
    Hua, Yong
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Phenoxazine-based small molecule material for efficient perovskite solar cells and bulk heterojunction organic solar cells2015In: Advanced Energy Materials, ISSN 1614-6832, Vol. 5, no 8, 1401720Article in journal (Refereed)
    Abstract [en]

    The phenoxazine-based acceptor-donor-acceptor structured small-molecule material M1 is used either as a hole-transport material in (CH<inf>3</inf>NH<inf>3</inf>)PbI<inf>3</inf>-perovskite-based solar cells or as photoactive donor material in bulk heterojunction organic solar cells. Excellent power conversion efficiencies of 13.2% and 6.9% are achieved in these two types of photovoltaic devices, respectively.

  • 49. Cifelli, M.
    et al.
    Domenici, V.
    Kharkov, Boris B.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry.
    Dvinskikh, Sergey V.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry. St. Petersburg State University, Russian Federation.
    Study of Translational Diffusion Anisotropy of Ionic Smectogens by NMR Diffusometry2015In: Molecular Crystals and Liquid Crystals, ISSN 1542-1406, Vol. 614, no 1, 30-38 p.Article in journal (Refereed)
    Abstract [en]

    Thermotropic ionic liquid crystals are considered very promising for a wide range of applications, such as anisotropic conductors as well as electrolytes in dye-synthesized solar cells. Their potential comes from the unique combination of ionic conductivity and high polarizability. In this paper we present a study of the diffusional properties of the ionic smectic A phase formed by the cationic smectogen, N-docecyl-N'-methyl-imidazolium (C12mim), with two different counter ions. Experimental translational diffusion data measured by NMR diffusometry are collected both for cations and anions and discussed in terms of their different anisotropy.

  • 50. Cifelli, Mario
    et al.
    Domenici, Valentina
    Dvinskikh, Sergey V.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Veracini, Carlo Alberto
    Zimmermann, Herbert
    Translational self-diffusion in the smectic phases of ferroelectric liquid crystals: an overview2012In: Phase Transitions, ISSN 0141-1594, Vol. 85, no 10, 861-871 p.Article in journal (Refereed)
    Abstract [en]

    In this work, we present our recent results obtained in the field of translational self-diffusion studies by means of H-1 NMR diffusometry in smectic phases formed by calamitic chiral liquid crystals. In particular, the diffusional behavior of chiral smectic phases with different clinicity, such as the ferroelectric and antiferroelectric phases, will be discussed on the basis of the results obtained on three different chiral smectogens. This research demonstrates that, despite previous assertions, out-of-plane translational diffusion in smectic phases is poorly affected by the clinicity of the phases, showing no discontinuity at the transition from synclinic to anticlinic structures, typical of the smectic C* phases. We can conclude that diffusion basically reflects the layered smectic structure where in-plane diffusion is much faster and less hindered than the out-of-plane one.

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