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  • 51.
    Arias, Veluska
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Höglund, Anders
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Odelius, Karin
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Albertsson, Ann-Christine
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Tuning the Degradation Profiles of Poly(L-lactide)-Based Materials through Miscibility2014In: Biomacromolecules, ISSN 1525-7797, E-ISSN 1526-4602, Vol. 15, no 1, p. 391-402Article in journal (Refereed)
    Abstract [en]

    The effective use of biodegradable polymers relies on the ability to control the onset of and time needed for degradation. Preferably, the material properties should be retained throughout the intended time frame, and the material should degrade in a rapid and controlled manner afterward. The degradation profiles of polyester materials were controlled through their miscibility. Systems composed of PLLA blended with poly[(R,S)-3-hydroxybutyrate] (a-PHB) and polypropylene adipate (PPA) with various molar masses were prepared through extrusion. Three different systems were used: miscible (PLLA/a-PHB5 and PLLA/a-PHB20), partially miscible (PLLA/PPA5/comp and PLLA/PPA20/comp), and immiscible (PLLA/PPA5 and PLLA/PPA20) blends. These blends and their respective homopolymers were hydrolytically degraded in water at 37 degrees C for up to I year. The blends exhibited entirely different degradation profiles but showed no diversity between the total degradation times of the materials. PLLA presented a two-stage degradation profile with a rapid decrease in molar mass during the early stages of degradation, similar to the profile of PLLA/a-PHB5. PLLA/a-PHB20 presented a single, constant linear degradation profile. PLLA/PPA5 and PLLA/PPA20 showed completely opposing degradation profiles relative to PLLA, exhibiting a slow initial phase and a rapid decrease after a prolonged degradation time. PLLA/PPA5/comp and PLLA/PPA20/comp had degradation profiles between those of the miscible and the immiscible blends. The molar masses of the materials were approximately the same after 1 year of degradation despite their different profiles. The blend composition and topographical images captured at the last degradation time point demonstrate that the blending component was not leached out during the period of study. The hydrolytic stability of degradable polyester materials can be tailored to obtain different and predetermined degradation profiles for future applications.

  • 52.
    Arias, Veluska
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Olsén, Peter
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Odelius, Karin
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Höglund, Anders
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Albertsson, Ann-Christine
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Forecasting linear aliphatic copolyester degradation through modular block design2016In: Polymer degradation and stability, ISSN 0141-3910, E-ISSN 1873-2321, Vol. 130, p. 58-67Article in journal (Refereed)
    Abstract [en]

    The development of efficient methods to predict the degradation of renewable polymeric materials is continuously sought in the field of polymer science. Herein, we present a modular build-up approach to create polyester-based materials with forecasted degradation rates based on the hydrolysis of the constituent polymer blocks. This involved the strategic combination of critical factors affecting polyester hydrolysis, i.e. hydrophobicity and degree of crystallinity. The starting point of this method was a toolbox of polymers with different hydrophobicities and degrees of crystallinity, as well as an understanding of their inherent differences in hydrolysis rate. Knowledge of the hydrolysis of each polymer block module enabled the prediction of the overall degradation behavior of the constructed copolymers. Taking advantage of the primary factors that affect polymer degradation, block copolymers could be independently designed to incorporate soft or rigid and faster or slower degradation properties. This approach generated a shift for how molecular design can be used to predict the degradation behavior of intended materials for different applications.

  • 53.
    Arias, Veluska
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Olsén, Peter
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Odelius, Karin
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Höglund, Anders
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Albertsson, Ann-Christine
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Selective degradation in aliphatic block copolyesters by controlling the heterogeneity of the amorphous phase2015In: Polymer Chemistry, ISSN 1759-9954, E-ISSN 1759-9962, Vol. 6, no 17, p. 3271-3282Article in journal (Refereed)
    Abstract [en]

    Controlling the course of the degradation of aliphatic polyesters is a key question when designing new degradable materials. It is shown herein that it is possible to predetermine the degradation path of aliphatic block copolyesters by controlling the heterogeneity of the amorphous phase, which in turn regulates the availability of the hydrolyzable groups in the polyester backbone. To demonstrate these processes, we synthesized a set of degradable materials based on poly(l-lactide) (PLLA), poly(ε-decalactone) (PεDL) and poly(ε-caprolactone) (PCL) with varying compositions. The materials were subjected to hydrolysis for a six months period. The materials composed of PLLA and PεDL exhibited a heterogeneous amorphous phase, whereas the materials composed of PCL and PεDL presented a more homogeneous phase. The kinetics of the degradation indicated that the slowest degradation rate was observed for the more homogeneous compositions. The degradation path of the heterogeneous amorphous phase materials was driven by a random chain scission process, whereas the more homogeneous composition presented a degradation path driven by a more selective chain scission. The confinement of the amorphous phase by the more hydrolytically stable PεDL permitted a selective degradation of the available hydrolyzable groups. The random and more selective chain scission processes were further verified by using previously determined molecular modeling based on Monte Carlo procedures. Topographical images and thermal analyses of the materials under different degradation periods correlated with the proposed degradation paths. Detailed insights and the ability to predetermine the degradation pathways of aliphatic polyesters will continue to expand the great potential of renewable materials and their use in specific applications for a future sustainable society.

  • 54.
    Arseneault, Mathieu
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Granskog, Viktor
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Khosravi, Sara
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Heckler, Ilona
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Mesa-Antunez, Pablo
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Hult, Daniel
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Zhang, Yuning
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Malkoch, Michael
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology, Coating Technology.
    Highly crosslinked triazine-trione materials for fracture fixation based on TEC and TYC chemistryManuscript (preprint) (Other academic)
  • 55. Arvidson, K.
    et al.
    Abdallah, B. M.
    Applegate, L. A.
    Baldini, N.
    Cenni, E.
    Gomez-Barrena, E.
    Granchi, D.
    Kassem, M.
    Konttinen, Y. T.
    Mustafa, K.
    Pioletti, D. P.
    Sillat, T.
    Finne-Wistrand, Anna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Bone regeneration and stem cells2011In: Journal of Cellular and Molecular Medicine (Print), ISSN 1582-1838, E-ISSN 1582-4934, Vol. 15, no 4, p. 718-746Article, review/survey (Refereed)
    Abstract [en]

    Introduction Bone fracture healing and healing problems Biomaterial scaffolds and tissue engineering in bone formation Bone tissue engineering Biomaterial scaffolds Synthetic scaffolds Micro- and nanostructural properties of scaffolds Conclusion Mesenchymal stem cells and osteogenesis Bone tissue Origin of osteoblasts Isolation and characterization of bone marrow derived MSC In vitro differentiation of MSC into osteoblast lineage cells In vivo differentiation of MSC into bone Factors and pathways controlling osteoblast differentiation of hMSC Defining the relationship between osteoblast and adipocyte differentiation from MSC MSC and sex hormones Effect of aging on osteoblastogenesis Conclusion Embryonic, foetal and adult stem cells in osteogenesis Cell-based therapies for bone Specific features of bone cells needed to be advantageous for clinical use Development of therapeutic biological agents Clinical application concerns Conclusion Platelet-rich plasma (PRP), growth factors and osteogenesis PRP effects in vitro on the cells involved in bone repair PRP effects on osteoblasts PRP effects on osteoclasts PRP effects on endothelial cells PRP effects in vivo on experimental animals The clinical use of PRP for bone repair Non-union Distraction osteogenesis Spinal fusion Foot and ankle surgery Total knee arthroplasty Odontostomatology and maxillofacial surgery Conclusion Molecular control of osteogenesis TGF-beta signalling FGF signalling IGF signalling PDGF signalling MAPK signalling pathway Wnt signalling pathway Hedgehog signalling Notch signalling Ephrin signalling Transcription factors regulating osteoblast differentiation Conclusion Summary This invited review covers research areas of central importance for orthopaedic and maxillofacial bone tissue repair, including normal fracture healing and healing problems, biomaterial scaffolds for tissue engineering, mesenchymal and foetal stem cells, effects of sex steroids on mesenchymal stem cells, use of platelet-rich plasma for tissue repair, osteogenesis and its molecular markers. A variety of cells in addition to stem cells, as well as advances in materials science to meet specific requirements for bone and soft tissue regeneration by addition of bioactive molecules, are discussed.

  • 56.
    Asplund, Maria
    et al.
    KTH, School of Technology and Health (STH), Neuronic Engineering.
    Nyberg, Tobias
    KTH, School of Technology and Health (STH), Neuronic Engineering.
    Inganäs, Olle
    Electroactive polymers for neural interfaces2010In: Polymer chemistry, ISSN 1759-9954, Vol. 1, no 9, p. 1374-1391Article, review/survey (Refereed)
    Abstract [en]

    Development of electroactive conjugated polymers, for the purpose of recording and eliciting signals in the neural systems in humans, can be used to fashion the interfaces between the two signalling systems of electronics and neural systems. The design of desirable chemical, mechanical and electrical properties in the electroactive polymer electrodes, and the means of integration of these into biological systems, are here reviewed.

  • 57.
    Atari Jabarzadeh, Sevil
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Mendoza Álvarez, Ana Isabel
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Hillborg, Henrik
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials. ABB, Corporated Resarch, Sweden.
    Karlsson, Sigbritt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials. Univ Skovde, S-54128 Skovde, Sweden.
    Strömberg, Emma
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Design of nanocomposite surfaces with antibiofouling properties for outdoor insulation applicationsManuscript (preprint) (Other academic)
  • 58.
    Atari Jabarzadeh, Sevil
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Nilsson, Fritjof
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials. ABB, Corp Res, S-72178 Vasteras, Sweden.
    Hillborg, Henrik
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials. ABB, Corp Res, S-72178 Vasteras, Sweden.
    Karlsson, Sigbritt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials. Univ Skovde, S-54128 Skovde, Sweden.
    Strömberg, Emma
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Image Analysis Determination of the Influence of Surface Structure of Silicone Rubbers on Biofouling2015In: International Journal of Polymer Science, ISSN 1687-9422, E-ISSN 1687-9430, article id 390292Article in journal (Refereed)
    Abstract [en]

    This study focuses on how the texture of the silicone rubber material affects the distribution of microbial growth on the surface of materials used for high voltage insulation. The analysis of surface wetting properties showed that the textured surfaces provide higher receding contact angles and therefore lower contact angle hysteresis. The textured surfaces decrease the risk for dry band formation and thus preserve the electrical properties of the material due to a more homogeneous distribution of water on the surface, which, however, promotes the formation of more extensive biofilms. The samples were inoculated with fungal suspension and incubated in a microenvironment chamber simulating authentic conditions in the field. The extent and distribution of microbial growth on the textured and plane surface samples representing the different parts of the insulator housing that is shank and shed were determined by visual inspection and image analysis methods. The results showed that the microbial growth was evenly distributed on the surface of the textured samples but restricted to limited areas on the plane samples. More intensive microbial growth was determined on the textured samples representing sheds. It would therefore be preferable to use the textured surface silicone rubber for the shank of the insulator.

  • 59.
    Atari Jabarzadeh, Sevil
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Salas Lacamprett, Carla
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Karlsson, Sigbritt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials. Univ Skovde, S-54128 Skovde, Sweden.
    Strömberg, Emma
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Use of essential oils for the prevention of biofilm formation on silicone rubber high voltage insulators2015In: Polymers from Renewable Resources, ISSN 2041-2479, Vol. 6, no 4, p. 119-136Article in journal (Refereed)
    Abstract [en]

    The prevention of biofilm formation on high voltage insulators is important to avoid changes in the surface properties of the material and the subsequent failure of the application. Antimicrobial silicone rubber samples were prepared by the addition of thymol and eugenol to Sylgard 184 to determine the possibility of using natural antimicrobial agents present in essential oils in materials used for high voltage insulators. The antimicrobial effects of thymol and eugenol were studied for different fungal strains and for green algae identified in the biofilms formed on insulators in Tanzania, Sri Lanka and Sweden. It was successfully demonstrated that samples containing high amount of eugenol and different concentrations of thymol could inhibit the fungal growth of strains from Sri Lanka and Tanzania and the growth of green algae. The growth of strains from Sweden was also suppressed. The addition of eugenol to the material resulted in a noncrosslinked system and therefore, the antimicrobial effect of the additive in the material could not be assessed. The addition of thymol did not significantly influence the thermal and mechanical properties of Sylgard184. Although thermal analysis revealed that a large amount of the antimicrobial agent was lost during sample preparation, the materials were effective against microbial growth, even at low thymol concentrations.

  • 60.
    Atarijabarzadeh, Sevil
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Strömberg, Emma
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Karlsson, Sigbritt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Design of antimicrobial silicone nanocomposites for high voltage insulationManuscript (preprint) (Other academic)
  • 61.
    Aulin, Christian
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology.
    Johansson, Erik
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology.
    Wågberg, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology.
    Lindström, Tom
    Self-Organized Films from Cellulose I Nanofibrils Using the Layer-by-Layer Technique2010In: Biomacromolecules, ISSN 1525-7797, E-ISSN 1526-4602, Vol. 11, no 4, p. 872-882Article in journal (Refereed)
    Abstract [en]

    The possibility of forming self-organized films using only charge-stabilized dispersions of cellulose I nanofibrils with opposite charges is presented, that is, the multilayers were composed solely of anionically and cationically modified microfibrillated cellulose (MFC) with a low degree of substitution. The build-up behavior and the properties of the layer-by-layer (LbL)-constructed films were studied using a quartz crystal microbalance with dissipation (QCM-D) and stagnation point adsorption reflectometry (SPAR). The adsorption behavior of cationic/anionic MFC was compared with that of polyethyleneimine (PEI)/anionic MFC. The water contents of five bilayers of cationic/anionic MFC and PEI/anionic MFC were approximately 70 and 50%, respectively. The MFC surface coverage was studied by atomic force microscopy (AFM) measurements, which clearly showed a more dense fibrillar structure in the five bilayer PEI/anionic MFC than in the five bilayer cationic/anionic MFC. The forces between the cellulose-based multilayers were examined using the AFM colloidal probe technique. The forces on approach were characterized by a combination of electrostatic and steric repulsion. The wet adhesive forces were very long-range and were characterized by multiple adhesive events. Surfaces covered by PEU/anionic MFC multilayers required more energy to be separated than surfaces covered by cationic/anionic MFC multilayers.

  • 62.
    Aulin, Christian
    et al.
    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.
    Lindström, Tom
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Biopolymer Coatings for Paper and Paperboard2011In: Biopolymers: New Materials for Sustainable Films and Coatings / [ed] David Plackett, Chichester: John Wiley & Sons, 2011, p. 255-276Chapter in book (Other academic)
  • 63.
    Aulin, Christian
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science. KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology.
    Varga, Imre
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Claesson, Per
    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.
    Lindström, Tom
    STFI-Packforsk AB.
    Buildup of Polyelectrolyte Multilayers of Polyethyleneimine and Microfibrillated Cellulose Studied by in situ Dual Polarization Interferometry and Quartz Crystal Microbalance with Dissipation2008In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 24, no 6, p. 2509-2518Article in journal (Refereed)
    Abstract [en]

    Polyethyleneimine (PEI) and Microfibrillated cellulose (MFC) have been used to buildup polyelectrolyte multilayers (PEM) on silicone oxide and silicone oxynitride surfaces at different pH values and with different electrolyte and polyelectrolyte/colloid concns. of the components.  Consecutive adsorption on these surfaces was studied by in situ dual-polarization interferometry (DPI) and quartz crystal microbalance measurements.  The adsorption data obtained from both the techniques showed a steady buildup of multilayers.  High pH and electrolyte concn. of the PEI soln. was found to be beneficial for achieving a high adsorbed amt. of PEI, and hence of MFC, during the buildup of the multilayer.  On the other hand, an increase in the electrolyte concn. of the MFC dispersion was found to inhibit the adsorption of MFC onto PEI.  The adsorbed amt. of MFC was independent of the bulk MFC concn. in the investigated concn. range (15-250 mg/L).  At. force microscopy measurements were used to image a MFC-treated silicone oxynitride chip from DPI measurements.  The surface was found to be almost fully covered by randomly oriented microfibrils after the adsorption of only one bilayer of PEI/MFC.  The surface roughness expressed as the rms-roughness over 1 μm2 was calcd. to be 4.6 nm (1 bilayer).  The adsorbed amt. of PEI and MFC and the amt. of water entrapped by the individual layers in the multilayer structures were estd. by combining results from the two anal. techniques using the de Feijter formula.  These results indicate a total water content of ca. 41% in the PEM.

  • 64. Auty, Sam E. R.
    et al.
    Andrén, Oliver C. J.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Hern, Faye Y.
    Malkoch, Michael
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Coating Technology.
    Rannard, Steven P.
    One-pot' sequential deprotection/functionalisation of linear-dendritic hybrid polymers using a xanthate mediated thiol/Michael addition2015In: Polymer Chemistry, ISSN 1759-9954, E-ISSN 1759-9962, Vol. 6, no 4, p. 573-582Article in journal (Refereed)
    Abstract [en]

    Thiol-Michael addition chemistry is a powerful tool for the preparation of functional materials. In this first report of xanthate-functional linear-dendritic polymer hybrids, the preparation of four generations of xanthate-functionalised dendron atom transfer radical polymerisation macroinitiators is described using an orthogonal chemical strategy. The controlled polymerisation of tertiary butyl methacrylate is demonstrated to high conversion and without interference from the xanthate surface groups. Modification of the peripheral xanthate groups of dendrons at the hybrid polymer chain-end has been studied using a one-pot deprotection/functionalisation strategy and a range of commercially available and bespoke acrylate monomers to form complex polymer architectures from feedstock polymers, differing in the number of modified end groups and the surface chemistry of the dendron chain end.

  • 65.
    Avalos, Arturo Salazar
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Hakkarainen, Minna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Odelius, Karin
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Superiorly Plasticized PVC/PBSA Blends through Crotonic and Acrylic Acid Functionalization of PVC2017In: Polymers, ISSN 2073-4360, E-ISSN 2073-4360, Vol. 9, no 3, article id 84Article in journal (Refereed)
    Abstract [en]

    Superior plasticization efficiency was achieved by a grafting from functionalization of the PVC backbone. This was deduced to a synergistic effect of internal plasticization and improved intermolecular interactions between PVC and an oligomeric poly(butylene succinate-co-adipate) ( PBSA) plasticizer. A mild grafting process for functionalization of the PVC chain by crotonic acid ( CA) or acrylic acid ( AA) was used. The formation of PVC-g-CA and PVC-g-AA was confirmed by FTIR and H-1 NMR. Grafting with the seemingly similar monomers, CA and AA, resulted in different macromolecular structures. AA is easily homopolymerized and long hydrophilic poly( acrylic acid) grafts are formed resulting in branched materials. Crotonic acid does not easily homopolymerize; instead, single crotonic acid units are located along the PVC chain, leading to basically linear PVC chains with pendant crotonic acid groups. The elongation of PVC-g-CA and PVC-g-AA in comparison to pure PVC were greatly increased from 6% to 128% and 167%, respectively, by the grafting reactions. Blending 20% ( w/w) PBSA with PVC, PVC-AA or PVC-CA further increased the elongation at break to 150%, 240% and 320%, respectively, clearly showing a significant synergistic effect in the blends with functionalized PVC. This is a clearly promising milestone towards environmentally friendly flexible PVC materials.

  • 66. Axegard, Peter
    et al.
    Bergnor, Elisabeth
    Ek, Monica
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Wood Chemistry and Pulp Technology.
    Ekholm, Ulrika
    Bleaching of softwood kraft pulps with H2O2, O3, and ClO21996In: TAPPI Journal, ISSN 0734-1415, Vol. 79, no 1, p. 113-119Article in journal (Refereed)
    Abstract [en]

    Ozone or chlorine dioxide bleaching prior to hydrogen peroxide bleaching greatly improves the performance of the hydrogen peroxide stage. The efficiency is further improved by a chelating treatment immediately after the ozone or chlorine dioxide stage. With an optimal metal ion profile, laboratory bleached (OAZQP) softwood kraft pulps can reach brightness levels above 90% ISO, with 5-10% lower pulp strength properties and bleaching costs comparable to ECF bleaching. It also is possible to obtain full brightness with only hydrogen peroxide provided the metal ion profile is optimal, e.g., by using multiple QP treatments. The chemical consumptions, expressed as oxidation equivalents per decreased kappa number are the same as for sequences including ozone or chlorine dioxide. Ozone and chlorine dioxide are comparable as far as delignification and brightness efficiency go.

  • 67. Axegård, Peter
    et al.
    Bergnor, Elisabeth
    Ek, Monica
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Wood Chemistry and Pulp Technology.
    Ekholm, Ulrika
    The role of metal ions in TCF-bleaching of softwood kraft pulps.: Vol.31994In: Proceedings Tappi Pulping conf., 1994, p. 1161-1167Conference paper (Refereed)
  • 68. Axelsson, Patrik
    et al.
    Ek, Monica
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Wood Chemistry and Pulp Technology.
    Teder, Ants
    Bleachability of Alkaline Birch Pulps.2000In: Proceedings 6th European Workshop on Lignocellulosics and Pulp., 2000Conference paper (Refereed)
  • 69. Axelsson, Patrik
    et al.
    Ek, Monica
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Wood Chemistry and Pulp Technology.
    Teder, Ants
    Influence of alkali profile in the kraft cook on the bleachability of birch.2001In: : Book:Vol I, 2001, p. 41-44Conference paper (Refereed)
  • 70.
    Axelsson, Patrik
    et al.
    KTH, Superseded Departments, Fibre and Polymer Technology.
    Lindström, Mikael
    KTH, Superseded Departments, Fibre and Polymer Technology.
    Influence of the conditions during birch kraft cooking on unbleached brightness, and on ECF- and TCF-bleachability2004In: Nordic Pulp & Paper Research Journal, ISSN 0283-2631, E-ISSN 2000-0669, Vol. 19, no 3, p. 309-317Article in journal (Refereed)
    Abstract [en]

    The influences on ECF and TCF bleachability of the hydroxide ion, hydrogen sulphide ion and sodium ion concentrations as well as of the amount of dissolved wood components (DWC) in a birch kraft cook were investigated. The pulping was carried out using a so-called constant composition cooking technique, where a high liquor-to-wood ratio enables an almost constant concentration of the cooking chemicals during the entire cook. This cooking method also renders possible to vary each cooking variable separately. The pulps were oxygen-delignified and bleached in a D(EOP)DD and a Q(OP)Q(PO) sequence. The presence of DWC caused a significant rate increasing effect on the delignification. An increase in hydroxide ion concentration, an increase in hydrogen sulphide ion concentration or a decrease in sodium ion concentration improved both the ECF and the TCF bleachability, but the DWC had no significant effect on the bleachability. Further a correlation was found between the bleachability and the brightness of the oxygen-delignified pulp.

  • 71.
    Azarian, Hamid Reza
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    MAE for Quantitative Determination of Antioxidant Irganox 1010 in Polypropylene Film2002Independent thesis Advanced level (degree of Master (One Year)), 180 HE creditsStudent thesis
  • 72.
    Azhdar, Bruska
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Improved high velocity cold copaction processing: polymer powder to high performance parts2005Licentiate thesis, comprehensive summary (Other scientific)
    Abstract [en]

    A uniaxial High-Velocity Compaction (HVC) process for polymer powder using a cylindrical, hardened steel die and a new technique with relaxation assist was tested with a focus on the compactibility characteristics and surface morphology of the compacted materials using various heights of relaxation assist device with different compacting profiles.

    Relaxation assist device was presented as a new technique to reduce springback, pull-out phenomenon and to improve the compaction process.

    The basic phenomena associated with HVC are explained and the general energy principle is introduced to explain pull-out phenomenon during the decompacting stage. In this study, polyamide-11 powders with different particle size distributions have been compacted with the application of different compaction profiles, e.g. different energies and velocities. It was found that the relative green density is influenced more by the pre-compacting (primary compaction step) than by the post-compacting (secondary compaction step).

    Experimental results for different compaction profiles were presented showing the effect of varying the opposite velocity during the decompacting stage and how to improve the homogeneous densification between the upper and lower surface and the evenness of the upper surface of the compacted powder bed by using relaxation assists, and the influences of the relaxation assist device on the process characteristics. It was found that the relaxation assist improves the compaction of the polymer powder by locking the powder bed in the compacted form. In addition, the relative times of the compacting stage, decompacting stage and the reorganisation of the particles can be controlled by altering the height of the relaxation assist. It was found that the high-velocity compaction process is an interruption process and that the delay times between the pressure waves can be reduced by increasing the height of the relaxation assist device. Furthermore, the first gross instantaneous springback and the total elastic springback are reduced.

    Two bonding strain gauges and a high-speed video camera system were used to investigate the springback phenomenon during the compaction process. Scanning electron microscopy (SEM) and image computer board Camera (IC-PCI Imaging Technology) were used to the study the morphological characteristics, the limit of plastic deformation and particle bonding by plastic flow at contact points, and pull-out phenomena.

  • 73.
    Azhdar, Bruska
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Stenberg, Bengt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Kari, Leif
    KTH, School of Engineering Sciences (SCI), Aeronautical and Vehicle Engineering, MWL Structural and vibroacoustics.
    Determination of springback gradient in the die on compacted polymer powders during high-velocity compaction2006In: Polymer testing, ISSN 0142-9418, E-ISSN 1873-2348, Vol. 25, no 1, p. 114-123Article in journal (Refereed)
    Abstract [en]

    A uniaxial high-velocity compaction process for polymer powder using a cylindrical, hardened steel die and a new technique with relaxation assist was tested with various heights. The influences of the relaxation assist device on the process characteristics are discussed. Two bonded strain gauges and a high-speed video camera system were used to investigate the springback phenomenon during the compaction process. It was found that the relaxation assist improves the compaction of the polymer powder by locking the powder bed in the compacted form. It is shown that the high-velocity compaction process is an interruption process and that the delay times between the pressure waves can be reduced by increasing the height of the relaxation assist device. The delay times between the pressure waves are also strongly dependent on the strain rate. If the height of the relaxation assist device is increased, the first gross instantaneous springback, and the total elastic springback, are reduced. In addition, the density of the powder bed is increased. The relative times of the compacting stage, decompacting stage and the reorganisation of the particles can be also controlled by altering the height of the relaxation assist.

  • 74.
    Azhdar, Bruska
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Stenberg, Bengt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Kari, Leif
    KTH, School of Engineering Sciences (SCI), Aeronautical and Vehicle Engineering, MWL Structural and vibroacoustics.
    Development of a High-Velocity Compaction process for polymer powders2005In: Polymer testing, ISSN 0142-9418, E-ISSN 1873-2348, Vol. 24, no 7, p. 909-919Article in journal (Refereed)
    Abstract [en]

    The High-Velocity Compaction (HVC) process for powder polymers has been studied, with a focus on the compactibility characteristics and surface morphology of the compacted materials, with and without relaxation assists, by increasing compacting quantity and direction. The basic phenomena associated with HVC are explained and the general energy principle is introduced to explain pull-out phenomena during the decompacting stage. Polyamide-11 powders with different particle size distributions have been compacted with the application of different compaction profiles, e.g. different energies and velocities. Scanning electron microscopy (SEM) and image computer board camera, (IC-PCI Imaging Technology) have been used to the study the morphological characteristics, the limit of plastic deformation and particle bonding by plastic flow at contact points, and pull-out phenomena. The relative green density is influenced more by the pre-compacting (primary compaction step) than by the post-compacting (secondary compaction step). The pressure and density distribution differences between the upper and lower surface are not uniform. Projectile supports or 'relaxation assists' are presented as a new technique to reduce pull-out phenomenon. Experimental results for different compaction profiles are presented showing the effect of varying the opposite velocity during the decompacting stage, and how to improve the homogeneous densification between the upper and lower surface and the evenness of the upper surface of the compacted powder bed by using relaxation assists.

  • 75.
    Azhdar, Bruska
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Yu, Wenbin
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Reitberger, Torbjörn
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Gedde, Ulf
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    A new method for assessing the efficiency of stabilizers in polyolefins exposed to chlorinated water media2009In: Polymer testing, ISSN 0142-9418, E-ISSN 1873-2348, Vol. 28, no 6, p. 661-667Article in journal (Refereed)
    Abstract [en]

    The chlorine used as disinfectant in tap water degrades most materials, including polyethylene. The most adequate (functional) test method, the pressure test, is complicated and expensive because the chlorinated aqueous media (Cl-2 or ClO2 in water) are unstable and they undergo reactions that are dependent on the pH. A new method which assesses the protection efficiency of phenolic antioxidants in polyolefins was developed. The method uses a liquid hydrocarbon analogue, squalane, in which antioxidants are dissolved. The organic phase was dispersed in the aqueous chlorinated phase (containing 10 ppm of either Cl-2 or ClO2; pH=6.8) at 70 degrees C by intense stirring. The depletion of antioxidant (Irganox 1010) was monitored by standard DSC determination of the oxidation induction time. It was shown that 300 min of exposure was sufficient to obtain useful data.

  • 76.
    Azwar, Edwin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Hakkarainen, Minna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Liquefied Wood Flour and Rice Bran as Polylactide AdditivesArticle in journal (Other academic)
  • 77.
    Azwar, Edwin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Hakkarainen, Minna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Tuning the mechanical properties of tapioca starch by plasticizers, inorganic and agro-waste derived fillers2012In: Polymer science, ISSN 0965-545X, Vol. 2012, no Article ID 463298Article in journal (Refereed)
    Abstract [en]

    Mechanical properties of tapioca starch-based films were tuned by different additives and additive combinations. The additives included plasticizers (glycerol, sorbitol, and citric acid), inorganic fillers (halloysite and kaolin), and agrowaste-based fillers (milled wood flour and rice bran). In addition, new biobased additives were prepared from wood flour and rice bran through liquefaction reaction. Through different additive combinations, starch-based materials with significant differences in tensile properties were designed. Addition of halloysite nanoclay resulted in materials with improved tensile strength at break and rather low strain at break. The effect of kaolin on tensile strength was highly dependent on the used plasticizer. However, in most combinations the addition of kaolin resulted in materials with intermediate tensile strength and strain at break values. The addition of milled wood flour and rice bran improved the tensile strength, while the addition of liquefied fillers especially liquefied rice bran increased the strain at break indicating that liquefied rice bran could have potential as a plasticizer for starch blends.

  • 78.
    Azwar, Edwin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Vuorinen, Eino
    Hakkarainen, Minna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Pyrolysis-GC-MS reveals important differences in hydrolytic degradation process of wood flour and rice bran filled polylactide composites2012In: Polymer degradation and stability, ISSN 0141-3910, E-ISSN 1873-2321, Vol. 97, no 3, p. 281-287Article in journal (Refereed)
    Abstract [en]

    Pyrolysis-GC-MS of polylactide (PLA) biocomposites before and after hydrolytic degradation revealed prominent differences in the hydrolytic degradation process of rice bran and wood flour filled biocomposites. The water uptake and mass loss for polylactide/wood flour composites were similar to that of plain PLA. Pyrolysis-GC-MS, however, showed that on prolonged ageing the hydrolysis of PLA led to increased wood flour concentration in the remaining biocomposite matrices. In contrast, the polylactide/rice bran composites exhibited larger water uptake and higher mass loss. Pyrolysis-GC-MS and FTIR analysis proved that the higher mass loss was caused by migration of rice bran from the composites. The type of natural filler could thus greatly influence the degradation process and/or the stability of the materials in aqueous or humid environments.

  • 79.
    Azwar, Edwin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Yin, Bo
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Hakkarainen, Minna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Liquefied biomass derived plasticizer for polylactide2013In: Journal of chemical technology and biotechnology (1986), ISSN 0268-2575, E-ISSN 1097-4660, Vol. 88, no 5, p. 897-903Article in journal (Refereed)
    Abstract [en]

    BACKGROUND: The valorization of renewable agro-industrial residues and their further utilization for production of polymers and polymer additives is a highly attractive alternative for replacement of oil-based materials. RESULTS: Liquefied wood flour and rice bran derived esters were synthesized and evaluated as novel green plasticizers for polylactide (PLA). The liquefied wood flour ester (PWF) showed good miscibility with PLA and good plasticization efficiency as shown by differential scanning calorimetry (DSC) and tensile testing. Tensile strain at break increased from a few percent for pure PLA to over 100 and 300% for the materials containing 10 and 30 wt-% of PWF. The addition of PWF accelerated the hydrolysis rate of PLA as shown by faster weight loss during aging in water and faster formation of water-soluble lactic acid oligomers, which was shown by electrospray ionization mass spectrometry (ESI-MS) analysis of the migrants. The liquefied rice bran based product (PRB) was not miscible with PLA and it did not improve the elongation at break of PLA. Rice bran is generally rich in arabinoxylans with only secondary less reactive alcohol groups. The larger number of un-reacted hydroxyl-groups in PRB was confirmed by Fourier transform infrared (FTIR) spectroscopy and could explain the immiscibility with PLA. CONCLUSIONS: The results demonstrate that the synthesized liquefied wood flour derived plasticizer could have great potential as a biobased polylactide plasticizer.

  • 80. Badia, J. D.
    et al.
    Strömberg, Emma
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Kittikorn, Thorsak
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. Prince of Songkla University,Thailand.
    Ek, Monica
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Karlsson, Sigbritt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Ribes-Greus, A.
    Relevant factors for the eco-design of polylactide/sisal biocomposites to control biodegradation in soil in an end-of-life scenario2017In: Polymer degradation and stability, ISSN 0141-3910, E-ISSN 1873-2321, Vol. 143, p. 9-19Article in journal (Refereed)
    Abstract [en]

    The eco-design considers the factors to prepare biocomposites under an end-of-life scenario. PLA/sisal biocomposites were obtained from amorphous polylactide and sisal loadings of 10, 20 and 30 wt% with and without coupling agent, and subjected to biodegradation in soil according to standard ISO846. Mass-loss, differential scanning calorimetry and size-exclusion chromatography were used for monitoring biodegradation. A statistical factorial analysis based on the molar mass Mn and crystallinity degree XC pointed out the relevance and interaction of amount of fibre and use of coupling agent with the time of burial in soil. During the preparation of biocomposites, chain scission provoked a similar reduction of Mn for coupled and non-coupled biocomposites. The amount of fibre was relevant for the increase of XC due to the increase of nucleation sites. The coupling agent accelerated the evolution of both factors: reduction of Mn and the consequent increase of XC, mainly during biodegradation in soil. Both factors should be balanced to facilitate microbial assimilation of polymer segments, since bacterial digestion is enhanced by chain scission but blocked by the promotion of crystalline fractions.

  • 81. Badia, J. D.
    et al.
    Strömberg, Emma
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Ribes-Greus, A.
    Karlsson, Sigbritt
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Assessing the MALDI-TOF MS sample preparation procedure to analyze the influence of thermo-oxidative ageing and thermo-mechanical degradation on poly (Lactide)2011In: European Polymer Journal, ISSN 0014-3057, E-ISSN 1873-1945, Vol. 47, no 7, p. 1416-1428Article in journal (Refereed)
    Abstract [en]

    Multiple processing by means of successive injection cycles was used to simulate the thermo-mechanical degradation effects on the oligomeric distribution of PLA under mechanical recycling. Likewise, an accelerated thermal ageing over PLA glass transition was performed in order to simulate its service life. MALDI-TOF MS was used for the analysis and the sample preparation procedure was assessed by means of a statistical Design of Experiments (DoE). The quality effects in use for the analysis were signal-to-noise ratio and Resolution. Different matrixes, analyte/matrix proportions and the use of NaTFA as cationization agent were considered. A deep inspection of the statistical results provided a better understanding of the influence of the different factors, individually or in combination, to the signal. The application of DoE for the improvement of the MALDI measurement of PLA stated that the best combination of factors (levels) was the following: matrix (s-DHB), proportion analyte/matrix (1/5 V/V), and no use of cationization agent. Degradation primarily affected the initially predominant cyclic [LA(C)](n) and linear H-[LA(L)](n)-OH species, where LA stands for a PLA repeating unit. Intramolecular and intermolecular transesterifications as well as hydrolytic and homolytic reactions took place during the formation and disappearance of oligomeric species. In both degradation mechanisms induced by thermal ageing and thermo-mechanical degradation, the formation of H-[LA(L)](n)-O-CH(3) by intermolecular transesterifications was highlighted.

  • 82. Banerjee, R.
    et al.
    Novak, J.
    Frank, C.
    Girleanu, M.
    Ersen, O.
    Brinkmann, M.
    Anger, F.
    Lorch, C.
    Dieterle, J.
    Gerlach, A.
    Drnec, J.
    Yu, Shun
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials. Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany .
    Schreiber, F.
    Structure and Morphology of Organic Semiconductor-Nanoparticle Hybrids Prepared by Soft Deposition2015In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 9, p. 5225-5237Article in journal (Refereed)
    Abstract [en]

    We present an extensive structural analysis of hybrid architectures prepared by the soft incorporation of gold nanoparticles (AuNPs) within an organic semiconductor matrix of diindenoperylene (DIP). Such soft or noninvasive deposition of nanoparticles within organic semiconducting host matrices not only minimizes the influence of the deposition process on the order and properties of the organic host molecules, but also offers additional control in the process of incorporation. The hybrid structures were characterized by X-ray scattering techniques including grazing incidence small angle X-ray scattering (GISAXS), grazing incidence X-ray diffraction (GIXD), X-ray reflectivity (XRR), and complemented by atomic force microscopy (AFM), photoluminescence (PL) spectroscopy, and transmission electron microscopy (TEM) measurements. We show that different strategies of incorporating the nanoparticles in the host matrix lead to drastically different structure and morphologies. Particularly remarkable is the morphological change observed in the matrix of DIP as well as the AuNPs due to the influence of organic solvents, as evidenced by TEM tomography measurements, which revealed the exact location of the AuNPs within the organic host. It is also demonstrated that AuNPs can be successfully used as tunable templates for the growth of the organic semiconductors with desired island sizes and distances.

  • 83.
    Barbieri, Shayla Fernanda
    et al.
    Univ Fed Parana, Biochem & Mol Biol Dept, BR-81531980 Curitiba, Parana, Brazil..
    Amaral, Sarah da Costa
    Univ Fed Parana, Biochem & Mol Biol Dept, BR-81531980 Curitiba, Parana, Brazil..
    Ruthes, Andrea Caroline
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Glycoscience. Univ Florida, Dept Entomol & Nematol, Gulf Coast Res & Educ Ctr GCREC UF, Wimauma, FL USA..
    de Oliveira Petkowicz, Carmen Lucia
    Univ Fed Parana, Biochem & Mol Biol Dept, BR-81531980 Curitiba, Parana, Brazil..
    Kerkhoven, Nicole Cristine
    Univ Fed Parana, Biochem & Mol Biol Dept, BR-81531980 Curitiba, Parana, Brazil..
    Assuncao da Silva, Elisangela Rodrigues
    Univ Fed Parana, Biochem & Mol Biol Dept, BR-81531980 Curitiba, Parana, Brazil..
    Meira Silveira, Joana Lea
    Univ Fed Parana, Biochem & Mol Biol Dept, BR-81531980 Curitiba, Parana, Brazil..
    Pectins from the pulp of gabiroba (Campomanesia xanthocarpa Berg): Structural characterization and rheological behavior2019In: Carbohydrate Polymers, ISSN 0144-8617, E-ISSN 1879-1344, Vol. 214, p. 250-258Article in journal (Refereed)
    Abstract [en]

    The pulp of gabiroba fruits was submitted to a hot water extraction, giving rise to a crude pectin named GW. GW was shown to be composed mainly of arabinose (54.5%), galacturonic acid (33.5%), galactose (7.6%), and rhamnose (1.6%). GW was characterized by chromatographic and spectroscopic methods indicating the presence of homogalacturonans (HG) with a degree of methyl-esterification (DM) of 60% and rhamnogalacturonans I (RG-I). HG domain represents 31.9% and RG-I domain 65.3%. Furthermore, GW was submitted to sequential fractionation methods, giving rise to GWP-TEP fraction, structurally characterized by the predominance of HG regions, and confirmed by NMR analysis. The rheological behavior of GW was analyzed at 1%, 3%, and 5% (w/v) concentration with 0.1 mol L-1 NaCl. All samples showed shear thinning behavior. In the oscillatory measurements, the 1% GW showed a liquid-like behavior, while the 3% presented a concentrated solution behavior and the 5% GW a gel behavior.

  • 84. Battegazzore, Daniele
    et al.
    Alongi, Jenny
    Frache, Alberto
    Wågberg, Lars
    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.
    Carosio, Federico
    Layer by Layer-functionalized rice husk particles: A novel and sustainable solution for particleboard production2017In: Materials Today Communications, ISSN 2352-4928, Vol. 13, p. 92-101Article in journal (Refereed)
    Abstract [en]

    Rice husk particles from agro-wastes have been treated with a Layer by Layer (LbL) deposition of polyelectrolytes and further assembled to prepare a bio-based particle board. The all polymer system employed uses a branched polyethyleneimine combined with a polyacrylic acid. The two polyelectrolytes show a super-linear growth as demonstrated by infrared spectroscopy. A schematic description of the mechanism behind the LbL deposition on rice husk particles is proposed and discussed on the basis of electron microscopy observations. The mechanical properties of the prepared LbL-joined particle boards are evaluated and related to the unique structure and intermolecular ionic interaction occurring between the assembled polyelectrolytes. Only 2 BLs allow for the preparation of a free-standing/self-supporting material. Boards assembled with 3 and 4 BL-coated particles yielded impressive storage moduli of 1.7 and 2.2 GPa, respectively, as measured by dynamic mechanical analyses performed at different temperatures and relative humidities. When tested by three points bending mechanical tests the same materials showed an elastic moduli up to 3.2 GPa and a tensile strengths up to 12 MPa. The presented results demonstrate that the LbL functionalization of agro-waste particles represents an attractive, functional and sustainable solution for the production of mechanically strong particleboards.

  • 85. Baykal, A.
    et al.
    Senel, M.
    Unal, B.
    Karaoglu, E.
    Sozeri, H.
    Toprak, Muhammet S.
    KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Functional Materials, FNM.
    Acid Functionalized Multiwall Carbon Nanotube/Magnetite (MWCNT)-COOH/Fe3O4 Hybrid: Synthesis, Characterization and Conductivity Evaluation2013In: Journal of Inorganic and Organometallic Polymers and Materials, ISSN 1574-1443, Vol. 23, no 3, p. 726-735Article in journal (Refereed)
    Abstract [en]

    A functionalized multiwall carbon nanotube (MWCNT)-COOH/Fe3O4 hybrid was fabricated by co-precipitation method. Fe3O4 nanoparticles were stably attached to the surface of carboxyl groups (COOH). The presence of Fe3O4 nanoparticles and their surface conjugation to MWCNT have been confirmed by XRD, TEM and FT-IR techniques. Magnetic evaluation revealed a superparamagnetic character of the hybrid and therefore the attached Fe3O4 nanoparticles. The crystallite size (9 +/- A 3 nm), particle size (9 +/- A 2 nm) and magnetic domain size estimated for Fe3O4 are consistent with each other, which reveal the single crystalline character of the nanoparticles. Electrical conductivity and dielectric behavior have also been characterized by utilizing impedance spectroscopy up to 3 MHz for an isotherm line varying from 293 to 393 K by 10 K steps. Electrical characteristics and its complex dielectric approaches might be elucidated with the existence of a conventional tunneling conduction mechanism of temperature-independency. The AC conductivity of MWCNT-COOH/Fe3O4 hybrid could also be a consequence of the estimations of the universal dynamic response.

  • 86. Bayley, G. M.
    et al.
    Hedenqvist, Mikael
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Mallon, P. E.
    Large strain and toughness enhancement of poly(dimethyl siloxane) composite films filled with electrospun polyacrylonitrile-graft-poly(dimethyl siloxane) fibres and multi-walled carbon nanotubes2011In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 52, no 18, p. 4061-4072Article in journal (Refereed)
    Abstract [en]

    Unfilled cross-linked poly(dimethyl siloxane) (PDMS) is a weak material and is generally filled with high levels of particulate fillers such as silica, calcium carbonate and carbon black to improve its mechanical properties. The use of fibrous fillers such as electrospun nanofibres and multi-walled carbon nanotubes as fillers for PDMS has not been widely studied. In this study anew copolymer, polyacrylonitrile-graft-poly(dimethyl siloxane) (PAN-g-PDMS), is used as fibrous filler for PDMS. The graft copolymer is electrospun to produce the fibre filler material. It is shown how the PDMS content of the graft copolymer provides increased compatibility with silicone matrices and excellent dispersion of the fibre fillers throughout a silicone matrix. It is also shown that it is possible to include multi-walled carbon nanotubes in the electrospun fibres which are subsequently dispersed in the PDMS matrix. Fibre mats were used in the non-woven and the aligned forms. The differently prepared fibre composites have significantly different mechanical properties. Conventional composites using fibrous fillers usually show increased strength and stiffness but usually with a resultant loss of strain. In the case of the composites produced in this study there is a dramatic improvement in the extensibility of the non-woven PAN-g-PDMS fibre mat filled silicone films of up to 470%.

  • 87.
    Belaineh, Dagmawi
    et al.
    Linkoping Univ, Dept Sci & Technol, Lab Organ Elect, S-60174 Norrkoping, Sweden.;RISE Acreo, RISE Res Inst Sweden, Div ICT, S-60117 Norrkoping, Sweden..
    Andreasen, Jens W.
    Tech Univ Denmark, Dept Energy Convers & Storage, DK-4000 Roskilde, Denmark..
    Palisaitis, Justinas
    Linkoping Univ, Dept Phys Chem & Biol, S-58183 Linkoping, Sweden..
    Malti, Abdellah
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center.
    Hakansson, Karl
    RISE Bioecon, Res Inst Sweden, S-11486 Stockholm, Sweden..
    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.
    Crispin, Xavier
    Linkoping Univ, Dept Sci & Technol, Lab Organ Elect, S-60174 Norrkoping, Sweden..
    Engquist, Isak
    Linkoping Univ, Dept Sci & Technol, Lab Organ Elect, S-60174 Norrkoping, Sweden..
    Berggren, Magnus
    Linkoping Univ, Dept Sci & Technol, Lab Organ Elect, S-60174 Norrkoping, Sweden..
    Controlling the Organization of PEDOT:PSS on Cellulose Structures2019In: ACS APPLIED POLYMER MATERIALS, ISSN 2637-6105, Vol. 1, no 9, p. 2342-2351Article in journal (Refereed)
    Abstract [en]

    Composites of biopolymers and conducting polymers are emerging as promising candidates for a green technological future and are actively being explored in various applications, such as in energy storage, bioelectronics, and thermoelectrics. While the device characteristics of these composites have been actively investigated, there is limited knowledge concerning the fundamental intracomponent interactions and the modes of molecular structuring. Here, by use of cellulose and poly(3,4-ethylene-dioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), it is shown that the chemical and structural makeup of the surfaces of the composite components are critical factors that determine the materials organization at relevant dimensions. AFM, TEM, and GIVVAXS measurements show that when mixed with cellulose nanofibrils, PEDOT:PSS organizes into continuous nanosized beadlike structures with an average diameter of 13 nm on the nanofibrils. In contrast, when PEDOT:PSS is blended with molecular cellulose, a phase-segregated conducting network morphology is reached, with a distinctly relatively lower electric conductivity. These results provide insight into the mechanisms of PEDOT:PSS crystallization and may have significant implications for the design of conducting biopolymer composites for a vast array of applications.

  • 88.
    BELLAMQADDAM, ELIAS
    KTH, School of Chemical Science and Engineering (CHE).
    Branched PLA through an inimer route - Evaluation of thermal and mechanical properties2016Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Poly(L-lactide) (PLA) is one of the most interesting and viable biodegradable bioplastics in use today. The current consumption rate of fossil fuels will lead to future shortages which, together with an increase in public environmental awareness, has made finding new routes towards environmentally friendly products, such as consumer plastic products, food packaging and disposable containers a priority and in some applications recently a reality. There are limits to the possible applications of PLA due to processing difficulties as well as its poor mechanical properties which in a broader sense must be understood to be circumvented. 

    In this study branched PLA materials were synthesized using facile one-pot reactions using lactide and three different hydroxyl substituted five-membered lactones (γ-butyrolactone) acting as initiating monomers (inimers) with Sn(Oct)2 at 110 °C. Branched PLA-structures were attained through these one-pot reactions despite the somewhat unfavorable thermodynamic ring-opening properties of the γ-butyrolactone.

    The feed of hydroxyl substituted γ-butyrolactone, site of hydroxyl substitution, degree of hydroxyl substitution and chirality of the lactide comonomer were varied and a wide array of branched materials were synthesized. It was shown that increasing the inimer amount lead to reduced molecular weight and increased dispersity as well as an increased degree of branching.

    The thermal and mechanical properties of the branched PLAs and blends of linear PLLA with these branched materials were evaluated using DSC and tensile testing. The influence of stereocomplexation in blends consisting of branched polymers of D-lactide configuration and linear PLLA were viewed as especially promising. Copolymerization using any of the inimers had a large influence on glass transition temperature, melting temperature, heat of fusion, Young’s modulus and elongation at break. The inimer feed content determined the structure and properties of the material to a large extent. High inimer feeds yielded fully amorphous structures incapable of undergoing crystallization with exceedingly low glass transition temperatures while low feeds yielded broadened melting peaks and lower melting temperatures and only moderately reduced glass transition temperatures comparing to neat PLLA.

    2-Hydroxy-gamma-butyrolactone (αOHγBL) was shown to impart the most beneficial properties to PLA and in blends with linear PLLA. This was especially true for branched material of D-lactide that formed stereocomplexes with linear PLLA, resulting in maintained or improved E-modulus and elongation at break during tensile testing.

     

     

  • 89. Bengtsson, M.
    et al.
    Wallström, Stina
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Gronlund, R.
    Anderson, B.
    Sjoholm, M.
    Larsson, A.
    Kroll, S.
    Svanberg, S.
    Development of a tool for remote detection of fungi and algae on electrical insulators using laser induced fluorescence combined with principal component analysis2005In: Conference on Lasers and Electro-Optics Europe - Technical Digest, 2005, p. 427-Conference paper (Refereed)
    Abstract [en]

    In this study a combination of laser induced fluorescence (LIF) and principal component analysis (PCA) is used in an attempt to develop a method to detect fungal growth on silicone rubber. Field experiments on aged insulators have been carried out to test whether LIF combined with PCA can give useful information about the fungal growth.

  • 90.
    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
  • 91.
    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.

  • 92.
    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.

  • 93.
    Benyahia Erdal, Nejla
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Hakkarainen, Minna
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Blomqvist, Anders
    Stockholm Vetenskapens Hus, Stockholm, SE-106 91, Sweden.
    Polymer, giant molecules with properties: An entertaining activity introducing polymers to young students2019In: Journal of Chemical Education, ISSN 0021-9584, E-ISSN 1938-1328, Vol. 96, no 8, p. 1691-1695Article in journal (Refereed)
    Abstract [en]

    In this activity, polymer materials are introduced to 13–16 year old students. The activity is aimed at students with no or little knowledge of polymers. An engaging lecture covering the basics of polymer technology and sustainable development in the plastics field is presented. Important polymers such as polyethylene (PE), cellulose, and polylactide (PLA) are presented, and examples of their everyday use are shown. Quiz questions are employed in the introductory lecture to engage the students, to start discussions, and to evaluate the learning progress. The students are then engaged in two entertaining activities involving a natural polymer alginate and superabsorbent polymers. Alginate spaghetti is produced using different salt solutions enabling the students to create and destroy materials just by playing around with the chemistry, which helps them understand the polymeric material. The second activity has an application-based approach where the ability of superabsorbent polymers in diapers to retain water is investigated. The overall quiz results and discussions after the activities show an improved understanding of polymers and their applications and properties, making this activity useful for teaching polymers to young students.

  • 94.
    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.

  • 95.
    Bergenstråhle, Malin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Mazeau, Karim
    CNRS, Ctr Rech Macromol Vegetales.
    Berglund, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Molecular modeling of interfaces between cellulose crystals and surrounding molecules: Effects of caprolactone surface grafting2008In: European Polymer Journal, ISSN 0014-3057, E-ISSN 1873-1945, Vol. 44, no 11, p. 3662-3669Article in journal (Refereed)
    Abstract [en]

    A technical problem in cellulosic nanocomposite materials is the weak interaction between hydrophilic cellulose and hydrophobic polymer matrices. One approach to solve this difficulty is to chemically graft monomers of the matrix polymer onto the cellulose surface. An important question is to understand the effect such surface modification has on the interfacial properties. Semi-empirical approaches to estimate work of adhesion based on surface energies do not provide information on specific molecular interactions. Details about these interactions were obtained using molecular dynamics (MD) simulation. Cellulose interfaces with water and caprolactone medium were modeled with different amounts of grafted caprolactone. The modification lead to an increased work of adhesion between the surface and its surrounding medium. Furthermore, the MD simulations showed that the interaction between cellulose, both modified and non-modified, and surrounding medium is dominated by Coulomb interactions, predominantly as hydrogen bonds.

  • 96.
    Bergenstråhle, Malin
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Thormann, Esben
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry.
    Nordgren, Niklas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface Chemistry.
    Berglund, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Force Pulling of Single Cellulose Chains at the Crystalline Cellulose-Liquid Interface: A Molecular Dynamics Study2009In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 25, no 8, p. 4635-4642Article in journal (Refereed)
    Abstract [en]

    Pulling single cellulose molecules from a crystalline cellulose surface has been modeled by molecular dynamics (MD) simulations of the experimental procedure used in atomic force microscopy (AFM). Specifically, the aim of the study was to investigate cellulose interactions at desorption. Simulations were performed in both water and the organic solvent cyclohexane. Moreover, the effects of initial octamer conformation and orientation with respect to the surface chains were studied. A strong effect from the solvent was observed. In cyclohexane, normal forces of 200-500 pN and energies of 43.5 +/- 6.0 kJ/mol glucose unit were required to pull off the octamer. The normal forces in water were substantially lower, around 58 pN, and the energies were 18.2 +/- 3.6 kJ/mol glucose unit. In addition, the lateral components of the pull-off force were shown to provide information on initial conformation and orientation. Hydrogen bonds between the octamer and surface were analyzed and found to be an important factor in the pull-off behavior. Altogether, it was shown that MD provides detailed information on the desorption processes that may be useful for the interpretation of AFM experiments.

  • 97.
    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.

  • 98.
    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.

  • 99.
    Bergenudd, Helena
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Investigation of the ATRP process through simulations - predicting the limit of controlManuscript (preprint) (Other academic)
    Abstract [en]

    The limit for when a well controlled atom transfer radical polymerization (ATRP) system can be obtained is described based on the results from kinetic simulations where the ATRP equilibrium constant, KATRP, is varied and the rates and degree of control in different ATRP systems are evaluated. The apparent rate constant, kpapp, increases with increasing KATRP, but a maximum is reached where after kpapp decreases as the result of a large degree of initial terminations due to the strong shift of the equilibrium towards the active species. Before the maximum is reached as KATRP is increased, the limit of control is passed, i.e. when KATRP is increased further, apparent first order kinetics and well controlled molecular weights will no longer be obtained. The equilibrium constant at which the limit of control is reached varies linearly with the propagation rate constant. This enables the design of well controlled ATRP systems based on the knowledge of the propagation rate constant and KATRP. The influence of the conversion and chain length dependence of the termination rate constant on the simulation results is also discussed. The kpappKATRP trend shown in the simulations is confirmed by comparing with previous experimental results.

  • 100.
    Bergenudd, Helena
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Understanding the mechanisms behind atom transfer radical polymerization: exploring the limit of control2011Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Atom transfer radical polymerization (ATRP) is one of the most commonly employed techniques for controlled radical polymerization. ATRP has great potential for the development of new materials due to the ability to control molecular weight and polymer architecture. To fully utilize the potential of ATRP as polymerization technique, the mechanism and the dynamics of the ATRP equilibrium must be well understood.

    In this thesis, various aspects of the ATRP process are explored through both laboratory experiments and computer modeling. Solvent effects, the limit of control and the use of iron as the mediator have been investigated. It was shown for copper mediated ATRP that the redox properties of the mediator and the polymerization properties were significantly affected by the solvent. As expected, the apparent rate constant (kpapp) increased with increasing activity of the mediator, but an upper limit was reached, where after kpapp was practically independent of the mediator potential. The degree of control deteriorated as the limit was approached.

    In the simulations, which were based on the thermodynamic properties of the ATRP equilibrium, the same trend of increasing kpapp with increasing mediator activity was seen and a maximum was also reached. The simulation results could be used to describe the limit of control. The maximum equilibrium constant for controlled ATRP was correlated to the propagation rate constant, which enables the design of controlled ATRP systems.

    Using iron compounds instead of copper compounds as mediators in ATRP is attractive from environmental aspects. Two systems with iron were investigated. Firstly, iron/EDTA was investigated as mediator as its redox properties are within a suitable range for controlled ATRP. The polymerization of styrene was heterogeneous, where the rate limiting step is the adsorption of the dormant species to the mediator surface. The polymerizations were not controlled and it is possible that they had some cationic character.

    In the second iron system, the intention was to investigate how different ligands affect the properties of an ATRP system with iron. Due to competitive coordination of the solvent, DMF, the redox and polymeri­zation properties were not significantly affected by the ligands. The differences between normal and reverse ATRP of MMA, such as the degree of control, were the result of different FeIII speciation in the two systems.

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