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2.
  • Halldin Stenlid, Joakim, 1987- (author)
  • Computational Studies of Chemical Interactions: Molecules, Surfaces and Copper Corrosion
  • 2017
  • Doctoral thesis (other academic/artistic)abstract
    • The chemical bond – a corner stone in science and a prerequisite for life – is the focus of this thesis. Fundamental and applied aspects of chemical bonding are covered including the development of new computational methods for the characterization and rationalization of chemical interactions. The thesis also covers the study of corrosion of copper-based materials. The latter is motivated by the proposed use of copper as encapsulating material for spent nuclear fuel in Sweden.In close collaboration with experimental groups, state-of-the-art computational methods were employed for the study of chemistry at the atomic scale. First, oxidation of nanoparticulate copper was examined in anoxic aqueous media in order to better understand the copper-water thermodynamics in relation to the corrosion of copper material under oxygen free conditions. With a similar ambition, the water-cuprite interface was investigated with regards to its chemical composition and reactivity. This was compared to the behavior of methanol and hydrogen sulfide at the cuprite surface.An overall ambition during the development of computational methods for the analysis of chemical bonding was to bridge the gap between molecular and materials chemistry. Theory and results are thus presented and applied in both a molecular and a solid-state framework. A new property, the local electron attachment energy, for the characterization of a compound’s local electrophilicity was introduced. Together with the surface electrostatic potential, the new property predicts and rationalizes regioselectivity and trends of molecular reactions, and interactions on metal and oxide nanoparticles and extended surfaces.Detailed atomistic understanding of chemical processes is a prerequisite for the efficient development of chemistry. We therefore envisage that the results of this thesis will find widespread use in areas such as heterogeneous catalysis, drug discovery, and nanotechnology.
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3.
  • Sun, Bing, et al. (author)
  • Ion transport in polycarbonate based solid polymer electrolytes : experimental and computational investigations
  • 2016
  • In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 18:14, s. 9504-9513
  • Journal article (peer-reviewed)abstract
    • Among the alternative host materials for solid polymer electrolytes (SPEs), polycarbonates have recently shown promising functionality in all-solid-state lithium batteries from ambient to elevated temperatures. While the computational and experimental investigations of ion conduction in conventional polyethers have been extensive, the ion transport in polycarbonates has been much less studied. The present work investigates the ionic transport behavior in SPEs based on poly(trimethylene carbonate) (PTMC) and its co-polymer with epsilon-caprolactone (CL) via both experimental and computational approaches. FTIR spectra indicated a preferential local coordination between Li+ and ester carbonyl oxygen atoms in the P(TMC20CL80) co-polymer SPE. Diffusion NMR revealed that the co-polymer SPE also displays higher ion mobilities than PTMC. For both systems, locally oriented polymer domains, a few hundred nanometers in size and with limited connections between them, were inferred from the NMR spin relaxation and diffusion data. Potentiostatic polarization experiments revealed notably higher cationic transference numbers in the polycarbonate based SPEs as compared to conventional polyether based SPEs. In addition, MD simulations provided atomic-scale insight into the structure-dynamics properties, including confirmation of a preferential Li+-carbonyl oxygen atom coordination, with a preference in coordination to the ester based monomers. A coupling of the Li-ion dynamics to the polymer chain dynamics was indicated by both simulations and experiments.
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4.
  • Sznitko, L., et al. (author)
  • Low-threshold stimulated emission from lysozyme amyloid fibrils doped with a blue laser dye
  • 2015
  • In: Applied Physics Letters. - : AIP Publishing. - 0003-6951 .- 1077-3118. ; 106:2
  • Journal article (peer-reviewed)abstract
    • © 2015 AIP Publishing LLC. Amyloid fibrils are excellent self-assembling nanotemplates for organic molecules such as dyes. Here, we demonstrate that laser dye-doped lysozyme type fibrils exhibit significantly reduced threshold for stimulated emission compared to that observed in usual matrices. Laser action was studied in slab planar waveguides of the amyloids doped with Stilbene 420 laser dye prepared using a film casting technique. The lowering of the threshold of stimulated emission is analyzed in the context of intrinsic structure of the amyloid nanotemplates, electrostatic interaction of different microstructures with dye molecules, as well as material properties of the cast layers. All these factors are considered to be of importance for introducing gain for random laser operation.
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5.
  • Rzepka, Przemyslaw, et al. (author)
  • CO2-Induced Displacement of Na+ and K+ in Zeolite INaKI-A
  • 2018
  • In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 122:30, s. 17211-17220
  • Journal article (peer-reviewed)abstract
    • Adsorption technologies offer opportunities to remove CO2 from gas mixtures, and zeolite A has good properties that include a high capacity for the adsorption of CO2 . It has been argued that its abilities to separate CO2 from N-2 in flue gas and CO2 from CH4 in raw biogas can be further enhanced by replacing Na+ with K+ in the controlling pore window apertures. In this study, several compositions of I Na12-xKxI-A were prepared and studied with respect to the adsorption of CO2 N-2, and CH4, and the detailed structural changes were induced by the adsorption of CO2. The adsorption of CO2 gradually decreased on an increasing content of K+, whereas the adsorption of N-2 and CH4 was completely nulled already at relatively small contents of K. Of the studied samples, INa9K3I-A exhibited the highest CO2 over N-2/CH4 selectivities, with a(CO2/N-2 ) > 21 000 and a(CO2/CH4) > 8000. For samples with and without adsorbed CO2 analyses of powder X-ray diffraction (PXRD) data revealed that K+ preferred to substitute Na+ at the eight-ring sites. The Na(+ )ions at the six-ring sites were gradually replaced by K+ on an increasing content, and these sites split into two positions on both sides of the six-ring mirror plane. It was observed that both the eight-ring and six-ring sites tailored the maximum adsorption capacity for CO2 and possibly also the diffusion of CO2 into the alpha-cavities of INa12-xKxI-A. The adsorption of CH4 and N-2 on the other hand appeared to be controlled by the K+ ions blocking the eight-ring windows. The in situ PXRD study revealed that the positions of the extra-framework cations were displaced into the a-cavities of INa12(_)x,KxI-A on the adsorption of CO2 . For samples with a low content of K+, the repositioning of the cations was consistent with a mutual attraction with the adsorbed CO(2 )molecules.
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6.
  • Bergman, Jenny, et al. (author)
  • Counting the number of enzymes immobilized onto a nanoparticle-coated electrode
  • 2018
  • In: Analytical and Bioanalytical Chemistry. - : Springer Science and Business Media LLC. - 1618-2642 .- 1618-2650. ; 410:6, s. 1775-1783
  • Journal article (peer-reviewed)abstract
    • To immobilize enzymes at the surface of a nanoparticle-based electrochemical sensor is a common method to construct biosensors for non-electroactive analytes. Studying the interactions between the enzymes and nanoparticle support is of great importance in optimizing the conditions for biosensor design. This can be achieved by using a combination of analytical methods to carefully characterize the enzyme nanoparticle coating at the sensor surface while studying the optimal conditions for enzyme immobilization. From this analytical approach, it was found that controlling the enzyme coverage to a monolayer was a key factor to significantly improve the temporal resolution of biosensors. However, these characterization methods involve both tedious methodologies and working with toxic cyanide solutions. Here we introduce a new analytical method that allows direct quantification of the number of immobilized enzymes (glucose oxidase) at the surface of a gold nanoparticle coated glassy carbon electrode. This was achieved by exploiting an electrochemical stripping method for the direct quantification of the density and size of gold nanoparticles coating the electrode surface and combining this information with quantification of fluorophore-labeled enzymes bound to the sensor surface after stripping off their nanoparticle support. This method is both significantly much faster compared to previously reported methods and with the advantage that this method presented is non-toxic.
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7.
  • Asfaw, Habtom Desta (author)
  • Multifunctional Carbon Foams by Emulsion Templating : Synthesis, Microstructure, and 3D Li-ion Microbatteries
  • 2017
  • Doctoral thesis (other academic/artistic)abstract
    • Carbon foams are among the existing electrode designs proposed for use in 3D Li-ion microbatteries. For such electrodes to find applications in practical microbatteries, however, their void sizes, specific surface areas and pore volumes need be optimized. This thesis concerns the synthesis of highly porous carbon foams and their multifunctional applications in 3D microbatteries. The carbon foams are derived from polymers that are obtained by polymerizing high internal phase water-in-oil emulsions (HIPEs).In general, the carbonization of the sulfonated polymers yielded hierarchically porous structures with void sizes ranging from 2 to 35 µm and a BET specific surface area as high as 630 m2 g-1. Thermogravimetric and spectroscopic evidence indicated that the sulfonic acid groups, introduced during sulfonation, transformed above 250 oC to thioether (-C-S-) crosslinks which were responsible for the thermal stability and charring tendency of the polymer precursors. Depending on the preparation of the HIPEs, the specific surface areas and void-size distributions were observed to vary considerably. In addition, the pyrolysis temperature could also affect the microstructures, the degree of graphitization, and the surface chemistry of the carbon foams.Various potential applications were explored for the bespoke carbon foams. First, their use as freestanding active materials in 3D microbatteries was studied. The carbon foams obtained at 700 to 1500 oC suffered from significant irreversible capacity loss during the initial discharge. In an effort to alleviate this drawback, the pyrolysis temperature was raised to 2200 oC. The resulting carbon foams were observed to deliver high, stable areal capacities over several cycles. Secondly, the possibility of using these structures as 3D current collectors for various active materials was investigated in-depth. As a proof-of-concept demonstration, positive active materials like polyaniline and LiFePO4 were deposited on the 3D architectures by means of electrodeposition and sol-gel approach, respectively. In both cases, the composite electrodes exhibited reasonably high cyclability and rate performance at different current densities. The syntheses of niobium and molybdenum oxides and their potential application as electrodes in microbatteries were also studied. In such applications, the carbon foams served dual purposes as 3D scaffolds and as reducing reactants in the carbothermal reduction process. Finally, a facile method of coating carbon substrates with oxide nanosheets was developed. The approach involved the exfoliation of crystalline VO2 to prepare dispersions of hydrated V2O5, which were subsequently cast onto CNT paper to form oxide films of different thicknesses.
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8.
  • Karlsson, Rasmus, 1987- (author)
  • Theoretical and Experimental Studies of Electrode and Electrolyte Processes in Industrial Electrosynthesis
  • 2015
  • Doctoral thesis (other academic/artistic)abstract
    • Heterogeneous electrocatalysis is the usage of solid materials to decrease the amount of energy needed to produce chemicals using electricity. It is of core importance for modern life, as it enables production of chemicals, such as chlorine gas and sodium chlorate, needed for e.g. materials and pharmaceuticals production. Furthermore, as the need to make a transition to usage of renewable energy sources is growing, the importance for electrocatalysis used for electrolytic production of clean fuels, such as hydrogen, is rising. In this thesis, work aimed at understanding and improving electrocatalysts used for these purposes is presented.A main part of the work has been focused on the selectivity between chlorine gas, or sodium chlorate formation, and parasitic oxygen evolution. An activation of anode surface Ti cations by nearby Ru cations is suggested as a reason for the high chlorine selectivity of the “dimensionally stable anode” (DSA), the standard anode used in industrial chlorine and sodium chlorate production. Furthermore, theoretical methods have been used to screen for dopants that can be used to improve the activity and selectivity of DSA, and several promising candidates have been found. Moreover, the connection between the rate of chlorate formation and the rate of parasitic oxygen evolution, as well as the possible catalytic effects of electrolyte contaminants on parasitic oxygen evolution in the chlorate process, have been studied experimentally.Additionally, the properties of a Co-doped DSA have been studied, and it is found that the doping makes the electrode more active for hydrogen evolution. Finally, the hydrogen evolution reaction on both RuO2 and the noble-metal-free electrocatalyst material MoS2 has been studied using a combination of experimental and theoretically calculated X-ray photoelectron chemical shifts. In this way, insight into structural changes accompanying hydrogen evolution on these materials is obtained.
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9.
  • Österberg, Carin, 1987, et al. (author)
  • Dynamics of Pyramidal SiH3- Ions in ASiH(3) (A = K and Rb) Investigated with Quasielastic Neutron Scattering
  • 2016
  • In: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 120:12, s. 6369-6376
  • Journal article (peer-reviewed)abstract
    • The two alkali silanides ASiH(3) (A = K and Rb) were investigated by means of quasielastic neutron scattering, both below and above the order-disorder phase transition occurring at around 275-300 K. Measurements upon heating show that there is a large change in the dynamics on going through the phase transition, whereas measurements upon cooling reveal a strong hysteresis due to undercooling of the disordered phase. The results show that the dynamics is associated with rotational diffusion of SiH3- anions, adequately modeled by H-jumps among 24 different jump locations radially distributed around the Si atom. The average relaxation time between successive jumps is of the order of subpicoseconds and exhibits a weak temperature dependence with a small difference in activation energy between the two materials, 39(1) meV for KSiH3 and 33(1) meV for RbSiH3. The pronounced SiH3- dynamics explains the high entropy observed in the disordered phase resulting in the low entropy variation for hydrogen absorption/desorption and hence the origin of these materials' favorable hydrogen storage properties.
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10.
  • Hedlund, Artur, et al. (author)
  • Microstructures of cellulose coagulated in water and alcohols from 1-ethyl-3-methylimidazolium acetate : contrasting coagulation mechanisms
  • 2019
  • In: Cellulose. - : Springer Science and Business Media LLC. - 0969-0239 .- 1572-882X. ; 26:3, s. 1545-1563
  • Journal article (peer-reviewed)abstract
    • Abstract: Coagulation of cellulose solutions is a process whereby many useful materials with variable microstructures and properties can be produced. This study investigates the complexity of the phase separation that generates the structural heterogeneity of such materials. The ionic liquid, 1-ethyl-3-methylimidazolium acetate ([C2mim][OAc]), and a co-solvent, dimethylsulfoxide (DMSO), are used to dissolve microcrystalline cellulose in concentrations from 5 to 25 wt%. The solutions are coagulated in water or 2-propanol (2PrOH). The coagulated material is then washed and solvent exchanged (water → 2PrOH → butanone → cyclohexane) in order to preserve the generated microstructures upon subsequent drying before analysis. Sweep electron microscopy images of 50 k magnification reveal open-pore fibrillar structures. The crystalline constituents of those fibrils are estimated using wide-angle X-ray spectroscopy and specific surface area data. It is found that the crystalline order or crystallite size is reduced by an increase in cellulose concentration, by the use of the co-solvent DMSO, or by the use of 2PrOH instead of water as the coagulant. Because previous theories cannot explain these trends, an alternative explanation is presented here focused on solid–liquid versus liquid–liquid phase separations. Graphical abstract: [Figure not available: see fulltext.].
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11.
  • Hagman, Benjamin, et al. (author)
  • Steps Control the Dissociation of CO2 on Cu(100)
  • 2018
  • In: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 1520-5126 .- 0002-7863. ; 140:40, s. 12974-12979
  • Journal article (peer-reviewed)abstract
    • CO2 reduction reactions, which provide one route to limit the emission of this greenhouse gas, are commonly performed over Cu-based catalysts. Here, we use ambient pressure X-ray photoelectron spectroscopy together with density functional theory to obtain an atomistic understanding of the dissociative adsorption of CO2 on Cu(100). We find that the process is dominated by the presence of steps, which promote both a lowering of the dissociation barrier and an efficient separation between adsorbed O and CO, reducing the probability for recombination. The identification of steps as sites for efficient CO2 dissociation provides an understanding that can be used in the design of future CO2 reduction catalysts.
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12.
  • Sepehri, Sobhan, 1986, et al. (author)
  • Characterization of Binding of Magnetic Nanoparticles to Rolling Circle Amplification Products by Turn-On Magnetic Assay
  • 2019
  • In: Biosensors-Basel. - : MDPI AG. ; 9:3
  • Journal article (peer-reviewed)abstract
    • The specific binding of oligonucleotide-tagged 100 nm magnetic nanoparticles (MNPs) to rolling circle products (RCPs) is investigated using our newly developed differential homogenous magnetic assay (DHMA). The DHMA measures ac magnetic susceptibility from a test and a control samples simultaneously and eliminates magnetic background signal. Therefore, the DHMA can reveal details of binding kinetics of magnetic nanoparticles at very low concentrations of RCPs. From the analysis of the imaginary part of the DHMA signal, we find that smaller MNPs in the particle ensemble bind first to the RCPs. When the RCP concentration increases, we observe the formation of agglomerates, which leads to lower number of MNPs per RCP at higher concentrations of RCPs. The results thus indicate that a full frequency range of ac susceptibility observation is necessary to detect low concentrations of target RCPs and a long amplification time is not required as it does not significantly increase the number of MNPs per RCP. The findings are critical for understanding the underlying microscopic binding process for improving the assay performance. They furthermore suggest DHMA is a powerful technique for dynamically characterizing the binding interactions between MNPs and biomolecules in fluid volumes.
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13.
  • Visibile, Alberto, et al. (author)
  • Influence of Strain on the Band Gap of Cu2O
  • 2019
  • In: Chemistry of Materials. - : American Chemical Society (ACS). - 1520-5002 .- 0897-4756. ; 31:13, s. 4787-4792
  • Journal article (peer-reviewed)abstract
    • Cu2O has been considered as a candidate material for transparent conducting oxides and photocatalytic water splitting. Both applications require suitably tuned band gaps. Here we explore the influence of compressive and tensile strain on the band gap by means of density functional theory (DFT) modeling. Our results indicate that the band gap decreases under tensile strain while it increases to a maximum under moderate compressive strain and decreases again under extreme compressive strain. This peculiar behavior is rationalized through a detailed analysis of the electronic structure by means of density of states (DOS), density overlap region indicators (DORI), and crystal overlap Hamilton populations (COHP). Contrary to previous studies we do not find any indications that the band gap is determined by d10-d10 interactions. Instead, our analysis clearly shows that both the conduction and the valence band edges are determined by Cu-O antibonding states. The band gap decrease under extreme compressive strain is associated with the appearance of Cu 4sp states in the conduction band region.
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14.
  • Andersson Trojer, Markus, 1981, et al. (author)
  • Polymer Core-Polymer Shell Particle Formation Enabled by Ultralow Interfacial Tension Via Internal Phase Separation: Morphology Prediction Using the Van Oss Formalism
  • 2018
  • In: Colloid and Interface Science Communications. - : Elsevier BV. - 2215-0382. ; 25, s. 36-40
  • Journal article (peer-reviewed)abstract
    • The internal phase separation technique is a versatile method for liquid core-polymer shell formation, yet limited to very hydrophobic core materials and actives. The use of polymeric cores instead circumvents this restriction due to the absent mixing entropy for binary polymer mixtures which allows the polymeric core (and the active) to approach the polarity of the shell. Polystyrene core-shell and janus particles were formulated using polymethylmethacrylate, poly(lactic acid), poly(lactic acid-co-glycolic acid), poly(epsilon-caprolactone) or cellulose triacetate as shell-forming polymers. The morphology and the partitioning was experimentally determined by selectively staining the core and the shell with beta-carotene and methylene blue respectively. In addition, the van Oss formalism was introduced to theoretically predict the thermodynamic equilibrium morphology. As elucidated using the theoretical predictions as well as experimental optical tensiometry, it was found that the driving force for core-shell morphology is, in contrast to liquid core-polymer shell particles, a low core-shell interfacial tension.
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15.
  • Schuster, Erich, et al. (author)
  • Interplay between flow and diffusion in capillary alginate hydrogels
  • 2016
  • In: Soft Matter. - : Royal Society of Chemistry. - 1744-683X .- 1744-6848. ; 12:17, s. 3897-3907
  • Journal article (peer-reviewed)abstract
    • Alginate gels with naturally occurring macroscopic capillaries have been used as a model system to study the interplay between laminar flow and diffusion of nanometer-sized solutes in real time. Calcium alginate gels that contain homogeneously distributed parallel-aligned capillary structures were formed by external addition of crosslinking ions to an alginate sol. The effects of different flow rates (0, 1, 10, 50 and 100 μl min-1) and three different probes (fluorescein, 10 kDa and 500 kDa fluorescein isothiocyanate-dextran) on the diffusion rates of the solutes across the capillary wall and in the bulk gel in between the capillaries were investigated using confocal laser scanning microscopy. The flow in the capillaries was produced using a syringe pump that was connected to the capillaries via a tube. Transmission electron microscopy revealed an open aggregated structure close to the capillary wall, followed by an aligned network layer and the isotropic network of the bulk gel. The most pronounced effect was observed for the 1 nm-diameter fluorescein probe, for which an increase in flow rate increased the mobility of the probe in the gel. Fluorescence recovery after photobleaching confirmed increased mobility close to the channel, with increasing flow rate. Mobility maps derived using raster image correlation spectroscopy showed that the layer with the lowest mobility corresponded to the anisotropic layer of ordered network chains. The combination of microscopy techniques used in the present study elucidates the flow and diffusion behaviors visually, qualitatively and quantitatively, and represents a promising tool for future studies of mass transport in non-equilibrium systems.
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16.
  • Grolig, Jan Gustav, 1986 (author)
  • Coated Ferritic Stainless Steels as Interconnects in Solid Oxide Fuel Cells - Material Development and Electrical Properties
  • 2015
  • Doctoral thesis (other academic/artistic)abstract
    • Solid oxide fuel cells (SOFCs) are attracting increasing interest as devices with potentialuses in decentralized and clean electricity and heat production. Several challengeswith respect to materials have to be overcome to achieve efficiencies and life-spansthat are sufficient for long-term applications.An important element of an SOFC stack is the interconnect component, which connectstwo adjacent fuel cell elements. Interconnects, which are commonly composedof ferritic stainless steels, have to be corrosion-resistant, mechanically stable and costoptimized.This work aimed to investigate economic solutions for interconnect materials and tounderstand the underlying mechanisms of degradation and electrical conduction ofthese materials. Mainly two substrates, a commercially available steel (AISI 441) anda ferritic stainless steel that was optimized for an SOFC application (Sandvik SanergyHT) were combined with different barrier coatings and exposed to a cathode-sideatmosphere. A method was developed that allows for the electrical characterizationof promising material systems and model alloys, thereby facilitating a fundamentalunderstanding of the dominant electrical conduction processes linked to the oxidescales that grow on interconnects. The AISI 441 steel coated with reactive elementsand cobalt showed good corrosion and chromium evaporation profiles, while AISI 441coated with cerium and cobalt also had promising electrical properties. The SanergyHT steel was examined with coatings of copper and iron and copper and manganese,respectively. The corrosion and chromium evaporation profiles of Sanergy HT wereimproved by coating with copper and iron. The copper and iron-coated Sanergy HTshowed lower area specific resistance values than cobalt-coated Sanergy HT. Chromia,which is the main constituent of oxide scales, was synthesized using differentmethods. The electrical properties of chromia were found to be sensitive to not onlyimpurities, but also heat treatment. Finally the electrical properties of cobalt- andcobalt cerium-coated Sanergy HT steels were investigated. It was revealed that theaddition of cerium improved the conductivity of the interconnect by both slowingdown chromia growth and preventing the outward diffusion of iron into the spinel.
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17.
  • Boge, Lukas, 1987 (author)
  • Lipid-based liquid crystals as drug delivery vehicles for antimicrobial peptides
  • 2017
  • Licentiate thesis (other academic/artistic)abstract
    • The development of antimicrobial resistance is a great challenge within the health sector around the world. The demand for new efficient treatments is alarming in order to treat various bacterial infections in the near future. Antimicrobial peptides (AMPs) are a group of novel antibiotics that have gain more and more attraction the past decade. However, AMPs suffers from relatively low stability due to proteolytic and chemical degradation. As a consequence, carrier systems protecting the AMPs are highly needed for achieving efficient treatments. In this thesis, lyotropic liquid crystalline (LC) structures consisting of cubic glycerol monooleate/water and hexagonal glycerol monooleate/oleic acid/water have been examined as carriers for three AMPs (AP114, DPK-060 and LL-37). Both bulk gels and discrete dispersed structures, i.e. cubosomes and hexosomes have been studied. Moreover, two different peptide loading approaches for the cubosomes were tested and compared; pre- and post-loading. Characterization of the LC structures was performed using small-angle x-ray scattering (SAXS), dynamic light scattering, ζ-potential, and cryogenic transmission electron microscopy (Cryo-TEM) and peptide loading efficacy by liquid chromatography. The antimicrobial effect of the AMP loaded LC nanoparticles (LCNPs) was studied in vitro using minimum inhibitory concentration (MIC) and time-kill assays. Proteolytic protection was investigated by incubating the formulations with two elastases and the antimicrobial effect after proteolysis was studied using radial diffusion assay (RDA). Results showed that the most hydrophobic peptide (AP114) was prone to induce an increase in negative curvature of the bulk cubic LC gel, hence pushing the system towards a hexagonal structure. The most polar peptide (DPK-060) induced a decrease in negative curvature while LL-37 did not change the LC phase at all. The hexagonal LC phase was not affected by any of the AMPs. The cubic pre- and post-loaded LCNPs displayed promising antimicrobial activity, and sometimes could a synergetic effect be observed, resulting in a slightly better activity than the unformulated AMP. The hexagonal LCNPs were found to be very efficient in encapsulating the AMPs, but did not display any antimicrobial effect, indicating insufficient delivery of peptide to the bacteria. Moreover, cubosomes post-loaded with LL-37 was found to protect the peptide from proteolytic degradation, resulting in a significant better bactericidal effect after proteolysis.
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18.
  • Parveen, Nagma, 1988, et al. (author)
  • Detachment of Membrane Bound Virions by Competitive Ligand Binding Induced Receptor Depletion
  • 2017
  • In: Langmuir. - : American Chemical Society (ACS). - 0743-7463 .- 1520-5827. ; 33:16, s. 4049-4056
  • Journal article (peer-reviewed)abstract
    • Multivalent receptor-mediated interactions between virions and a lipid membrane can be weakened using competitive nonpathogenic ligand binding. In particular, the subsequent binding of such ligands can induce detachment of bound virions, a phenomenon of crucial relevance for the development of new antiviral drugs. Focusing on the simian virus 40 (SV40) and recombinant cholera toxin B subunit (rCTB), and using (monosialcftetrahexosyl)ganglioside (GM1) as their common receptor in a supported lipid bilayer (SLB), we present the first detailed investigation of this phenomenon by employing the quartz crystal microbalance with dissipation (QCM-D) and total internal reflection fluorescence (TIRF) microscopy assisted 2D single particle tracking (SPT) techniques. Analysis of the QCM-D-measured release kinetics made it possible to determine the binding strength of a single SV40-GM1 pair. The release dynamics of SV40, monitored by SPT, revealed that a notable fraction of SV40 becomes mobile just before the release, allowing to estimate the distribution of SV40-bound GM1 receptors just prior to release.
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19.
  • Berastegui, Pedro, et al. (author)
  • Electrochemical reactions of AgFeO2 as negative electrode in Li- and Na-ion batteries
  • 2018
  • In: Journal of Power Sources. - : Elsevier. - 0378-7753 .- 1873-2755. ; 401, s. 386-396
  • Journal article (peer-reviewed)abstract
    • AgFeO2 nanoparticles synthesized via precipitation at room temperature are investigated in Li- and Na-ion cells through electrode coatings with an alginate binder. The electrochemical reactions of AgFeO2 with Li+ and Na+ions, as well as its role as alternative negative electrode in these cell systems are carefully evaluated. Initial Li uptake causes irreversible amorphization of the AgFeO2 structure with concomitant formation of Ag0 nanoparticles. Further Li incorporation results in conversion into Fe0 nanoparticles and Li2O, together with Li-alloying of these Ag0 clusters. Similar mechanisms are also found upon Na uptake, although such processes are hindered by overpotentials, the capacity and reversibility of the reactions with Na+ ions being not comparablewith those of their Li+ counterparts. The behaviour of AgFeO2 at low potentials vs. Li+/Li displays a synergic pseudo-capacitive charge storage overlapping Li-Ag alloying/de-alloying. This feature is exploited in full cells having deeply lithiated AgFeO2 and LiFePO4 as negative and positive electrodes, respectively. These environmentally friendly iron-based full cells exhibit attractive cycle performances with ≈80% capacity retention after 1000 cycles without any electrolyte additive, average round trip efficiency of ≈89% and operational voltage of 3.0 V combined with built-in pseudo-capacitive characteristics that enable high cycling rates up to≈25C.
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20.
  • Grau-Atienza, A., et al. (author)
  • Magnetically separable mesoporous Fe3O4/silica catalysts with very low Fe3O4 content
  • 2016
  • In: Journal of Solid State Chemistry. - : Elsevier BV. - 0022-4596 .- 1095-726X. ; 237, s. 138-143
  • Journal article (peer-reviewed)abstract
    • Two magnetically separable Fe3O4/SiO2 (aerogel and MSU-X) composites with very low Fe3O4 content (< 1 wt%) have been successfully prepared at room temperature by co-condensation of MPTES-functionalized Fe3O4 nanoparticles (NPs) with a silicon alkoxide. This procedure yields a homogeneous incorporation of the Fe3O4 NPs on silica supports, leading to magnetic composites that can be easily recovered using an external magnetic field, despite their very low Fe3O4 NPs content (ca. 1 wt%). These novel hybrid Fe3O4/SiO2 materials have been tested for the oxidation reaction of 3,3',5,5'-tetramethylbenzidine (TMB) with hydrogen peroxide showing an enhancement of the stability of the NPs in the Fe3O4/silica aerogel as compared to the Fe3O4 NPs alone, even after five catalytic cycles, no leaching or agglomeration of the Fe3O4/SiO2 systems. 
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21.
  • Nedumkandathil, Reji, et al. (author)
  • Hydrogenation induced structure and property changes in GdGa
  • 2016
  • In: Journal of Solid State Chemistry. - : Elsevier BV. - 0022-4596 .- 1095-726X. ; 239, s. 184-191
  • Journal article (peer-reviewed)abstract
    • Hydrides GdGaH were obtained by exposing the Zintl phase GdGa with the CrB structure to a hydrogen atmosphere at pressures from 1.5 to 50 bar and temperatures from 50 to 500 degrees C. Structural analysis by powder X-ray diffraction suggests that conditions with hydrogen pressures in a range between 15 and 50 bar and temperatures below 500 degrees C afford a uniform hydride phase with the NdGaH1.66 structure (Cmcm, a=3.9867(7) angstrom, b=12.024(2) angstrom, c=4.1009(6) angstrom) which hosts H in two distinct positions, H1 and H2. H1 is coordinated in a tetrahedral fashion by Gd atoms, whereas H2 atoms are inserted between Ga atoms. The assignment of the NdGaH1.66 structure is corroborated by first principles DFT calculations. Modeling of phase and structure stability as a function of composition resulted in excellent agreement with experimental lattice parameters when x=1.66 and revealed the presence of five-atom moieties Ga-H2-Ga-H2-Ga in GdGaH1.66. From in situ powder X-ray diffraction using synchrotron radiation it was established that hydrogenation at temperatures above 200 degrees C affords a hydride with x approximate to 1.3, which is stable up to 500 degrees C, and that additional H absorption, yielding GdGaH1.66, takes place at lower temperatures. Consequently, GdGaH1.66 desorbs H above T=200 degrees C. Without the presence of hydrogen, hydrides GdGaHx decompose at temperatures above 300 degrees C into GdH2 and an unidentified Gd-Ga intermetallics. Thus the hydrogenation of GdGa is not reversible. From magnetic measurements the Curie Weiss constant and effective magnetic moment of GdGaH1.66 were obtained. The former indicates antiferromagnetic interactions, the latter attains a value of similar to 8 mu B which is typical for compounds containing Gd3+ ions.
  •  
22.
  • Khokarale, Santosh G., et al. (author)
  • Metal free synthesis of ethylene and propylene carbonate from alkylene halohydrin and CO2 at room temperature
  • 2019
  • In: RSC Advances. - : The Royal Society of Chemistry. - 2046-2069. ; 9:58, s. 34023-34031
  • Journal article (peer-reviewed)abstract
    • Herein we describe a metal free and one-pot pathway for the synthesis of industrially important cyclic carbonates such as ethylene carbonate (EC) and propylene carbonates (PC) from molecular CO2 under mild reaction conditions. In the actual synthesis, the alkylene halohydrins such as alkylene chloro- or bromo or iodohydrin and organic superbase, 1,8-diazabicyclo-[5.4.0]-undec-7-ene (DBU) reacted equivalently with CO2 at room temperature. The syntheses of cyclic carbonates were performed in DMSO as a solvent. Both 1,2 and 1,3 halohydrin precursors were converted into cyclic carbonates except 2-bromo- and iodoethanol, which were reacted equivalently with DBU through n-alkylation and formed corresponding n-alkylated DBU salts instead of forming cyclic carbonates. NMR analysis was used to identify the reaction components in the reaction mixture whereas this technique was also helpful in terms of understanding the reaction mechanism of cyclic carbonate formation. The mechanistic study based on the NMR analysis studies confirmed that prior to the formation of cyclic carbonate, a switchable ionic liquid (SIL) formed in situ from alkylene chlorohydrin, DBU and CO2. As a representative study, the synthesis of cyclic carbonates from 1,2 chlorohydrins was demonstrated where the synthesis was carried out using chlorohydrin as a solvent as well as a reagent. In this case, alkylene chlorohydrin as a solvent not only replaced DMSO in the synthesis but also facilitated an efficient separation of the reaction components from the reaction mixture. The EC or PC, [DBUH][Cl] as well as an excess of the alkylene chlorhydrin were separated from each other following solvent extraction and distillation approaches. In this process, with the applied reaction conditions, >90% yields of EC and PC were achieved. Meanwhile, DBU was recovered from in situ formed [DBUH][Cl] by using NaCl saturated alkaline solution. Most importantly here, we developed a metal free, industrially feasible CO2 capture and utilization approach to obtain EC and PC under mild reaction conditions.
  •  
23.
  • Karlsson, Mikael, 1978, et al. (author)
  • Characterisation of silicon, zirconium and aluminium coated titanium dioxide pigments recovered from paint waste
  • 2019
  • In: Dyes and Pigments. - : Elsevier BV. - 0143-7208 .- 1873-3743. ; 162, s. 145-152
  • Journal article (peer-reviewed)abstract
    • © 2018 Elsevier Ltd Titanium dioxide (TiO2) is the major white pigment used by the paint industry. However, the production of TiO2is associated with a high carbon footprint. An alternative source of pigment could be created by developing a method to recover it from waste paint. In this paper two rutile pigments with different surface treatments were recovered from paint by a thermal recycling process. The pigments were analysed using powder x-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), surface area measurements (BET), laser diffraction for particle size analysis and zeta potential measurements before and after the recycling process. It was concluded that the rutile cores of both pigments were intact and there were no major changes in particle size distribution or surface charge for either pigment induced by the recycling process. However, XPS and zeta potential measurements showed that the surface coating of the pigments can be more or less degraded depending on the chemical nature, which might imply the need for further re-coating after-treatment. Another option would be to find another application for the pigment where the quality and function of the coating is of less importance.
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24.
  • Fretz, Samuel Joseph, 1987 (author)
  • Adding Utility to Carbon Materials: Introducing Dopants Using Highly Soluble Metal Salts and Functionalizing Surfaces via Bromomethylation
  • 2019
  • Doctoral thesis (other academic/artistic)abstract
    • Carbon-based materials have received intense research interest over the past few decades due to their unique  combination of properties including porosity, non-toxicity, chemical inertness, low density, and electrical conductivity, which has allowed them to find a wide array of applications including supercapacitors, batteries, CO2 capture, fuel cells, and catalysis. To expand their utility, a variety of techniques have been developed to enhance their reactivity and functionality. One such method is doping, wherein heteroatoms (i.e. non-carbon elements) are purposefully incorporated into the carbon structure with the goal of introducing new reactivity to the material. The first paper in this thesis focuses on using soluble Fe salts as dopants for iron/nitrogen-doped ordered mesoporous carbons (Fe-OMC). The anion was found to have a strong effect on the structure, Fe loading, and oxygen reduction reaction (ORR) activity of the Fe-OMC. High Fe loadings of above 3 wt% were obtained for one of the soluble salts, but their activity in polymer electrolyte membrane fuel cells (PEMFCs) did not increase appreciably compared to the standard chloride salt. Electron paramagnetic resonance (EPR) was used to gain insight into the structure and ORR activity of the various Fe species within each Fe-OMC. Another method for increasing the utility of carbon materials is grafting or surface functionalization, which consists of covalently attaching small, organic molecules to the carbon surface. In three papers of this thesis, we report a novel two-step method for the surface functionalization of high surface area carbon materials. The carbons are first subjected to the bromomethylation reaction then, in the second step, many nucleophiles can substitute bromide resulting in monolayer-functionalized surfaces that can be tailored for a specific application. Example nucleophiles include azide, amines, iodide, sulfite, and amide enolates. Several carbon materials efficiently and reproducibly undergo these reactions and the surface-bound groups are stable for months under ambient conditions. This two-step scheme has numerous advantages over other surface modification techniques for carbon including use of solution-phase reagents, minimal harm to the carbon framework, monolayer functionalization, and no carbon pretreatment steps. A total of 12 surface groups were synthesized, which demonstrates the synthetic flexibility of this two-step technique. Four of the twelve modified carbons were used as cathodes in lithium-sulfur (Li-S) batteries. When used with an electrolyte containing lithium nitrate (LiNO3), the functionalized cathodes show increased capacities by virtue of utilizing more S. When used with electrolytes lacking LiNO3, the surface groups attenuate the lithium polysulfide (LiPS) shuttle as measured by the much higher initial Coulombic efficiencies (ICEs) recorded for the functionalized cathodes relative to the unfunctionalized control. The observations with both electrolytes evidence strong interactions between the electroactive S and the surface groups. The higher binding energies (BEs) computed by density functional theory (DFT) support strong interactions between the surface groups and various sulfur species while cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) lend evidence for a significantly reduced LiPS shuttle on the functionalized carbon surfaces. Based on these results with Li-S batteries, we hope that this two-step method of introducing organic groups to carbon surfaces will find wide-spread use in many applications.
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25.
  • Paulraj, Alagar Raj, et al. (author)
  • Electrochemical Performance and in Operando Charge Efficiency Measurements of Cu/Sn-Doped Nano Iron Electrodes
  • 2019
  • In: Batteries. - : MDPI. - 2313-0105. ; :1
  • Journal article (other academic/artistic)abstract
    • Fe-air or Ni-Fe cells can offer low-cost and large-scale sustainable energy storage. At present, they are limited by low coulombic efficiency, low active material use, and poor rate capability. To overcome these challenges, two types of nanostructured doped iron materials were investigated: (1) copper and tin doped iron (CuSn); and (2) tin doped iron (Sn). Single-wall carbon nanotube (SWCNT) was added to the electrode and LiOH to the electrolyte. In the 2 wt. % Cu + 2 wt. % Sn sample, the addition of SWCNT increased the discharge capacity from 430 to 475 mAh g−1, and charge efficiency increased from 83% to 93.5%. With the addition of both SWCNT and LiOH, the charge efficiency and discharge capacity improved to 91% and 603 mAh g−1, respectively. Meanwhile, the 4 wt. % Sn substituted sample performance is not on par with the 2 wt. % Cu + 2 wt. % Sn sample. The dopant elements (Cu and Sn) and additives (SWCNT and LiOH) have a major impact on the electrode performance. To understand the relation between hydrogen evolution and charge current density, we have used in operando charging measurements combined with mass spectrometry to quantify the evolved hydrogen. The electrodes that were subjected to prolonged overcharge upon hydrogen evolution failed rapidly. This insight could help in the development of better charging schemes for the iron electrodes.
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26.
  • Wang, Xueting, 1991, et al. (author)
  • Methanol Desorption From Cu-ZSM-5 Studied by In Situ Infrared Spectroscopy and First-Principles Calculations
  • 2017
  • In: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 121:49, s. 27389-27398
  • Journal article (peer-reviewed)abstract
    • The dynamic interaction of methanol and its derivatives with Cu-exchanged ZSM- 5 during methanol temperature programmed desorption from 30 to 450 ◦C has been investigated using in situ diffuse reflectance infrared Fourier transform spectroscopy and first-principles calculations. The results emphasize that defects in the framework structure of the zeolite and Brønsted acid sites constitute ion-exchange sites for Cu ions. The Cu sites introduced in ZSM-5 actively interact with methanol adsorbed at moderate temperature, i.e. below 250◦C, and take roles in further oxidation of the adsorbed species to formate and CO. Moreover, spectra recorded at higher temperatures, i.e. above 300◦C, after adsorption of methanol show strong interaction between methoxy groups and the zeolite framework, suggesting that under mild conditions proton extraction for methanol production during direct partial oxidation of methane to methanol over Cu-ZSM-5 is necessary.
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27.
  • Rupert, Deborah, 1986, et al. (author)
  • Effective Refractive Index and Lipid Content of Extracellular Vesicles Revealed Using Optical Waveguide Scattering and Fluorescence Microscopy
  • 2018
  • In: Langmuir. - : American Chemical Society (ACS). - 0743-7463 .- 1520-5827. ; 34:29, s. 8522-8531
  • Journal article (peer-reviewed)abstract
    • Extracellular vesicles (EVs) are generating a growing interest because of the key roles they play in various biological processes and because of their potential use as biomarkers in clinical diagnostics and as efficient carriers in drug-delivery and gene-therapy applications. Their full exploitation, however, depends critically on the possibility to classify them into different subpopulations, a task that in turn relies on efficient means to identify their unique biomolecular and physical signatures. Because of the large heterogeneity of EV samples, such information remains rather elusive, and there is accordingly a need for new and complementary characterization schemes that can help expand the library of distinct EV features. In this work, we used surface-sensitive waveguide scattering microscopy with single EV resolution to characterize two subsets of similarly sized EVs that were preseparated based on their difference in buoyant density. Unexpectedly, the scattering intensity distribution revealed that the scattering intensity of the high-density (HD) population was on an average a factor of three lower than that of the low-density (LD) population. By further labeling the EV samples with a self-inserting lipid-membrane dye, the scattering and fluorescence intensities from EVs could be simultaneously measured and correlated at the single-particle level. The labeled HD sample exhibited not only lower fluorescence and scattering intensities but also lower effective refractive index (n approximate to 1.35) compared with the LD EVs (n approximate to 1.38), indicating that both the lipid and protein contents were indeed lower in the HD EVs. Although separation in density gradients of similarly sized EVs is usually linked to differences in biomolecular content, we suggest based on these observations that the separation rather reflects the ability of the solute of the gradient to penetrate the lipid membrane enclosing the EVs, that is, the two gradient bands are more likely because of the differences in membrane permeability than to differences in biomolecular content of the EVs.
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28.
  • Bermejo-Velasco, Daniel, 1985- (author)
  • Insights into Covalent Chemistry for the Developmen­t of Biomaterials
  • 2019
  • Doctoral thesis (other academic/artistic)abstract
    • Covalent cross-linking chemistry is currently exploited in the preparation of biomaterial for biomedical applications. Choice of these chemistries for the preparation of biomaterials and bioconjugates strongly influences the biological output of these materials. Therefore, this thesis aims to develop novel bioconjugation strategies understanding their advantages and drawbacks. Our results provide new insight to adapt these chemical transformations for a specific application.The first part of this thesis points out the relevance of tuning different properties of biomaterials with specific emphasis on the development of hyaluronic acid (HA) hydrogels. The second part of the thesis describes how different chemical transformations including hydrazone formation (Paper I), thiazolidine formation (Paper II), cross-aldol addition reaction (Paper III) and disulfide formation (Paper IV) dictate material properties.This thesis explores both basic organic reaction mechanism and application of these reactions to influence material characteristics. The detailed study of the reaction conditions, kinetics, and stability of the products will help to understand the mechanical properties, hydrolytic stability, and degradability of the materials described here.Additionally, we performed degradation studies of gadolinium labeled HA hydrogels using magnetic resonance imaging. Furthermore, we also explored post-synthetic modification of hydrogels to link model fluorescent moieties as well as explored the tissue adhesive properties using Schiff-base formation.In summary, this thesis presents a selection of different covalent chemistries for the design of advanced biomaterials. The advantages and disadvantages of these chemistries are rigorously investigated. We believe, such an investigation provides a better understanding of the bioconjugation strategies for the preparation of biomaterials with potential clinical translation.
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29.
  • Rzepka, Przemyslaw, et al. (author)
  • Site-Specific Adsorption of CO2 in Zeolite NaK‑A
  • 2018
  • In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 122:47, s. 27005-27015
  • Journal article (peer-reviewed)abstract
    • Zeolite |Na12|-A is a commercial adsorbent, and its CO2-over-N2(CH4) selectivity can be further enhanced kinetically by replacing Na+ in the 8-ring windows that control gas diffusion with large cations. In this study, samples of zeolite |Na12–xKx|-A with x = 0.0, 0.8, 2.0, and 3.0 were prepared, and the positions of adsorbed CO2 molecules were determined using in situ neutron powder diffraction through profile refinement. Adsorbed CO2 molecules were located at three different sites within the large α-cavities in the zeolite structure, revealing the interaction between the adsorbed CO2 and the host framework. The number of CO2 molecules at each site depends on CO2 pressure and follows site-specific CO2 isotherms described with a Langmuir model. Most of the CO2 molecules in zeolite |Na12–xKx|-A bridge two cations at neighboring 8-ring sites. These are relatively weakly physisorbed, and therefore, most of the working capacity of CO2 adsorption is related to this site. The CO2 molecules at the second most populated site are coordinated to a cation in the 8-ring plane. Some of them seemed to form chemical bonds with the O atoms of the framework as carbonate-like species and acted as chemisorption. The remaining minor fraction of CO2 is directly attracted by Na+ at the 6-rings. The different positioning of physisorbed CO2 and the presence of chemisorbed CO2 was confirmed by in situ infrared spectroscopy.
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30.
  • Iselau, Frida, 1979, et al. (author)
  • Competitive adsorption of amylopectin and amylose on cationic nanoparticles: a study on the aggregation mechanism
  • 2016
  • In: Soft Matter. - : Royal Society of Chemistry (RSC). - 1744-6848 .- 1744-683X. ; 12:14, s. 3388-3397
  • Journal article (peer-reviewed)abstract
    • In this study we investigate the interactions between cationic nanoparticles and anionic starch, where the starch was composed of 20 wt% of amylose, a linear polymer, and 80 wt% of amylopectin, a branched polymer. The mechanism of aggregation was investigated by scattering techniques. It was found that the cationic particles formed large aggregates with the starch as a result of selective adsorption of the amylopectin. Amylose did not participate significantly in the aggregate formation even when the charge ratio of starch to particles was <1. For starch to particle ratio 41 stabilization was recovered mostly due to the large hindrance brought about by the highly branched amylopectin. This results in a shift of the stabilization mechanism from electrostatic to electrosteric. The internal structure of the aggregates was composed of primary particles with starch coils adsorbed on the surface. This information supports the proposed aggregation mechanism, which is based on adsorption of the negatively charged starch in patches on the positively charged nanoparticles causing attractive interaction between the particles.
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31.
  • Kushwaha, Khushbu, et al. (author)
  • A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores
  • 2019
  • In: Advanced Science. - : Wiley. - 2198-3844. ; 6:4
  • Journal article (peer-reviewed)abstract
    • Liquid chromophores constitute a rare but intriguing class of molecules that are in high demand for the design of luminescent inks, liquid semiconductors, and solar energy storage materials. The most common way to achieve liquid chromophores involves the introduction of long alkyl chains, which, however, significantly reduces the chromophore density. Here, strategy is presented that allows for the preparation of liquid chromophores with a minimal increase in molecular weight, using the important class of perylenes as an example. Two synergistic effects are harnessed: (1) the judicious positioning of short alkyl substituents, and (2) equimolar mixing, which in unison results in a liquid material. A series of 1-alkyl perylene derivatives is synthesized and it is found that short ethyl or butyl chains reduce the melting temperature from 278 degrees C to as little as 70 degrees C. Then, two low-melting derivatives are mixed, which results in materials that do not crystallize due to the increased configurational entropy of the system. As a result, liquid chromophores with the lowest reported molecular weight increase compared to the neat chromophore are obtained. The mixing strategy is readily applicable to other pi-conjugated systems and, hence, promises to yield a wide range of low molecular weight liquid chromophores.
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32.
  • Marks, Kess, et al. (author)
  • Investigation of the surface species during temperature dependent dehydrogenation of naphthalene on Ni(111)
  • 2019
  • In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 150:24
  • Journal article (peer-reviewed)abstract
    • The temperature dependent dehydrogenation of naphthalene on Ni(111) has been investigated using vibrational sum-frequency generation spectroscopy, X-ray photoelectron spectroscopy, scanning tunneling microscopy, and density functional theory with the aim of discerning the reaction mechanism and the intermediates on the surface. At 110 K, multiple layers of naphthalene adsorb on Ni(111); the first layer is a flat lying chemisorbed monolayer, whereas the next layer(s) consist of physisorbed naphthalene. The aromaticity of the carbon rings in the first layer is reduced due to bonding to the surface Ni-atoms. Heating at 200 K causes desorption of the multilayers. At 360 K, the chemisorbed naphthalene monolayer starts dehydrogenating and the geometry of the molecules changes as the dehydrogenated carbon atoms coordinate to the nickel surface; thus, the molecule tilts with respect to the surface, recovering some of its original aromaticity. This effect peaks at 400 K and coincides with hydrogen desorption. Increasing the temperature leads to further dehydrogenation and production of H-2 gas, as well as the formation of carbidic and graphitic surface carbon. Published under license by AIP Publishing.
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33.
  • Wang, Yan, 1987- (author)
  • Exploring Biopolymer-Clay Nanocomposite Materials by Molecular Modelling
  • 2015
  • Doctoral thesis (other academic/artistic)abstract
    • In this thesis, bio-nanocomposites made from two alternative biopolymers and montmorillonite (Mnt) clay have been investigated by molecular modelling. These biopolymers are xyloglucan (XG) and chitosan (CHS), both of which are abundant, renewable, and cost-effective. After being reinforced by Mnt clay nanoparticles, the polymer nanocomposites gains in multifunctionality and in the possibility to register unique combinations of properties, like mechanical, biodegradable, electrical, thermal and gas barrier properties. I apply molecular dynamics (MD) simulations to study the interfacial mechanisms of the adhesion of these biopolymers to the Mnt nanoplatelets at an atomic level.For the XG-Mnt system, a strong binding affinity of XG to a fully hydrated Mnt interface was demonstrated. It was concluded that the dominant driving force for the interfacing is the enthalpy, i.e. the potential energy of the XG-Mnt interacting system. The adsorbed XG favors a flat conformation with a galactose residue in its side chain that facilitates the adsorption of the polymer to the nanoclay. The XG adsorption was found do depend strongly on the hydration ability of counterions. The binding affinity of XG to Mnt was found to be strongest in the K-Mnt/XG system, followed by, in decreasing order, Na-Mnt/XG, Li-Mnt/XG, and Ca-Mnt/XG. The competing mechanism between ions, water and the XG in the interlayer region was shown to play an important role.The dimensional stability upon moisture exposure, i.e. the ability of a material to resist swelling, is an important parameter for biopolymer-clay nanocomposites. While pure clay swells significantly even at low hydration levels, it is here shown that for the XG-Mnt system, at a hydration level below 50%, the inter-lamellar spacing is well preserved, suggesting a stable material performance. However, at higher hydration levels, the XG-Mnt composite was found to exhibit swelling at the same rate as the pure hydrated Mnt clay.For the CHS-Mnt system, the significant electrostatic interactions from the direct charge-charge attraction between the polymer and the Mnt clay play a key role in the composite formation. Varying the degree of acetylation (DA) and the degree of protonation (DPr) resulted in different effects on the polymer-clay interaction. For the heavily acetylated CHS (DA > 50%, also known as chitin), the strong adhesion of the neutral chitin to the Mnt clay was attributed to strong correlation between the acetyl functional groups and the counterions which act as an electrostatic “glue”. Similarly, the poor adhesion of the fully deprotonated (DPr = 0%) neutral CHS to the clay is attributed to a weak correlation between the amino functional group and the counterions.The stress-strain behavior of the CHS-Mnt composite shows that the mechanical properties are highly affected by the volume fraction of the Mnt clay and the degree of exfoliation of the composite. The material structure has a close relationship to the material properties.Biopolymer-clay nanocomposites hold a bright future to replace petroleum-derived polymer plastics and will become widely used in common life. The theme of the thesis is that further critical improvements of these materials can be accomplished by development of the experimental methods in conjunction with increased understanding of the interactions between polymer, clay, water, ions, solutions in the polymer-clay mixtures provided by molecular modelling. 
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34.
  • Benselfelt, Tobias, 1989- (author)
  • Design of Cellulose-based Materials by Supramolecular Assemblies
  • 2019
  • Doctoral thesis (other academic/artistic)abstract
    • 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. 
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35.
  • Zhou, Yu, et al. (author)
  • Unveiling the Interfacial Effects for Enhanced Hydrogen Evolution Reaction on MoS2/WTe2 Hybrid Structures
  • 2019
  • In: Small. - : Wiley-VCH Verlagsgesellschaft. - 1613-6810 .- 1613-6829. ; 15:19
  • Journal article (peer-reviewed)abstract
    • Using the MoS2-WTe2 heterostructure as a model system combined with electrochemical microreactors and density function theory calculations, it is shown that heterostructured contacts enhance the hydrogen evolution reaction (HER) activity of monolayer MoS2. Two possible mechanisms are suggested to explain this enhancement: efficient charge injection through large-area heterojunctions between MoS2 and WTe2 and effective screening of mirror charges due to the semimetallic nature of WTe2. The dielectric screening effect is proven minor, probed by measuring the HER activity of monolayer MoS2 on various support substrates with dielectric constants ranging from 4 to 300. Thus, the enhanced HER is attributed to the increased charge injection into MoS2 through large-area heterojunctions. Based on this understanding, a MoS2/WTe2 hybrid catalyst is fabricated with an HER overpotential of -140 mV at 10 mA cm(-2), a Tafel slope of 40 mV dec(-1), and long stability. These results demonstrate the importance of interfacial design in transition metal dichalcogenide HER catalysts. The microreactor platform presents an unambiguous approach to probe interfacial effects in various electrocatalytic reactions.
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36.
  • Murto, Petri Henrik, 1984 (author)
  • Synthesis of Conjugated Polymers and Small Molecules for Organic Light-Emitting Devices and Photodetectors
  • 2018
  • Doctoral thesis (other academic/artistic)abstract
    • Production cost and environmental impact are the two major concerns that are related to the conventional optoelectronic devices. It is desirable for the modern semiconductors that they are free of toxic/costly metals, they can be processed with low-cost solution-based methods, and their optical, electronic, and mechanical properties can be easily tuned depending on the target application. In this thesis, a range of different conjugated polymers and small molecules are designed and synthesized as semiconductors for organic light-emitting diodes (OLEDs), light-emitting electrochemical cells (LECs), and organic photodetectors (OPDs). In organic light-emitting devices, the emissive molecule is commonly mixed with a charge transporting host matrix, which can be either a small molecule or a conjugated polymer. The latter is beneficial since it does not require deposition of the emitter and matrix components in high vacuum and high temperature conditions. The polymeric materials can be dissolved and printed on a substrate of any desired size and production scale, at room temperature, and even under ambient air. The specific wavelength range of near-infrared (NIR) at λ >700 nm is of interest for a wide range of applications spanning from optical communication to biosensing. However, the low energy of NIR range poses challenges for the materials design, in terms of emission efficiency and light intensity, which are further addressed in this thesis, allowing the fabrication of high-performance NIR-OLEDs and NIR-LECs. For photodetectors, absorption of a wide spectrum of light is beneficial in biosensing and imaging applications. Low noise and fast charge extraction are necessary for the detection of light at high speeds even at low intensities. These aspects are studied in this thesis by designing new polymers with different absorption, charge transport, and morphological properties in the photoactive layer. Two polymers enabled the fabrication of visible (red) OPDs with a low dark current (the main constituent in the noise), high detectivity, and high photoresponse speed.
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37.
  • Chen, Zhe, et al. (author)
  • Nano-scale characterization of white layer in broached Inconel 718
  • 2017
  • In: Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing. - Amsterdam : Elsevier BV. - 0921-5093 .- 1873-4936. ; 684, s. 373-384
  • Journal article (peer-reviewed)abstract
    • The formation mechanism of white layers during broaching and their mechanical properties are not well investigated and understood to date. In the present study, multiple advanced characterization techniques with nano-scale resolution, including transmission electron microscopy (TEM), transmission Kikuchi diffraction (TKD), atom probe tomography (APT) as well as nano-indentation, have been used to systematically examine the microstructural evolution and corresponding mechanical properties of a surface white layer formed when broaching the nickel-based superalloy Inconel 718.TEM observations showed that the broached white layer consists of nano-sized grains, mostly in the range of 20–50 nm. The crystallographic texture detected by TKD further revealed that the refined microstructure is primarily caused by strong shear deformation. Co-located Al-rich and Nb-rich fine clusters have been identified by APT, which are most likely to be γ′ and γ′′ clusters in a form of co-precipitates, where the clusters showed elongated and aligned appearance associated with the severe shearing history. The microstructural characteristics and crystallography of the broached white layer suggest that it was essentially formed by adiabatic shear localization in which the dominant metallurgical process is rotational dynamic recrystallization based on mechanically-driven subgrain rotations. The grain refinement within the white layer led to an increase of the surface nano-hardness by 14% and a reduction in elastic modulus by nearly 10% compared to that of the bulk material. This is primarily due to the greatly increased volume fraction of grain boundaries, when the grain size was reduced down to the nanoscale.
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38.
  • Heydari, Golrokh, 1982-, et al. (author)
  • Temperature-Dependent Deicing Properties of ElectrostaticallyAnchored Branched Brush Layers of Poly(ethylene oxide)
  • 2016
  • In: Langmuir. - : American Chemical Society (ACS). - 0743-7463 .- 1520-5827. ; 32:17, s. 4194-4202
  • Journal article (peer-reviewed)abstract
    • The hydration water of hydrophilic polymersfreezes at subzero temperatures. The adsorption of suchpolymers will result in a hydrophilic surface layer that stronglybinds water. Provided this interfacial hydration water remainsliquidlike at subzero temperatures, its presence could possiblyreduce ice adhesion, in particular, if the liquidlike layer isthicker than or comparable to the surface roughness. Toexplore this idea, a diblock copolymer, having one branchedbottle-brush block of poly(ethylene oxide) and one linear cationic block, was electrostatically anchored on flat silica surfaces. Theshear ice adhesion strength on such polymer-coated surfaces was investigated down to −25 °C using a homebuilt device. Inaddition, the temperature dependence of the ice adhesion on surfaces coated with only the cationic block, only the branchedbottle-brush block, and with linear poly(ethylene oxide) was investigated. Significant ice adhesion reduction, in particular, attemperatures above −15 °C, was observed on silica surfaces coated with the electrostatically anchored diblock copolymer.Differential scanning calorimetry measurements on bulk polymer solutions demonstrate different thermal transitions of waterinteracting with branched and linear poly(ethylene oxide) (with hydration water melting points of about −18 and −10 °C,respectively). This difference is consistent with the low shear ice adhesion strength measured on surfaces carrying branchedbottle-brush structured poly(ethylene oxide) at −10 °C, whereas no significant adhesion reduction was obtained with linearpoly(ethylene oxide) at this temperature. We propose a lubrication effect of the hydration water bound to the branched bottlebrushstructured poly(ethylene oxide), which, in the bulk, does not freeze until −18 °C.
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39.
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40.
  • Hosseini Bab Anari, Elham, 1982 (author)
  • Toward Safer Energy Storage Solution by Development of Fluorine-Free Battery Electrolyte
  • 2017
  • Licentiate thesis (other academic/artistic)abstract
    • Portable electronic devices such as mobile phones, laptops, cameras and electronic vehicles (EVs) which contain lithium-ion batteries (LIBs), are indispensable part of our modern society. The safety of conventional electrolytes of LIBs, composed of fluorinated lithium salts and organic solvents is the source of some concerns. While the former is meta-stable at room temperature, quite expensive to synthesis and unsafe in the presence of moisture, the latter have high vapor pressure and are also flammable. Therefore, development of more stable salts and electrolytes are highly desirable, especially in the light of increased use of battery technology in e.g. electric vehicles (EVs).In order to mitigate the challenges with current fluorine containing electrolytes, we set out to develop a new class of safer, fluorine-free anions based on the concept of pseudo-delocalized Mickey MouseTM anions. Their Lithium and sodium salts have been synthesized for the first time, and fully characterized by different analytical methods such as NMR, mass spectroscopy and elemental analysis. Thermogravimetry analysis and X-ray crystallography were conducted to reveal both basic properties in terms of thermal stability and solubility of the salts. To further assess their properties as electrolytes, ion conductivity and electrochemical stability windows (ESWs) were performed.
  •  
41.
  • Martin, Natalia M., et al. (author)
  • Structure-function relationship for CO2 methanation over ceria supported Rh and Ni catalysts under atmospheric pressure conditions
  • 2019
  • In: Catalysis Science & Technology. - : Royal Society of Chemistry. - 2044-4753 .- 2044-4761. ; 9:7, s. 1644-1653
  • Journal article (peer-reviewed)abstract
    • In situ structural and chemical state characterization of Rh/CeO2 and Ni/CeO2 catalysts during atmospheric pressure CO2 methanation has been performed by a combined array of time-resolved analytical techniques including ambient-pressure X-ray photoelectron spectroscopy, high-energy X-ray diffraction and diffuse reflectance infrared Fourier transform spectroscopy. The ceria phase is partially reduced during the CO2 methanation and in particular Ce3+ species seem to facilitate activation of CO2 molecules. The activated CO2 molecules then react with atomic hydrogen provided from H-2 dissociation on Rh and Ni sites to form formate species. For the most active catalyst (Rh/CeO2), transmission electron microscopy measurements show that the Rh nanoparticles are small (average 4 nm, but with a long tail towards smaller particles) due to a strong interaction between Rh particles and the ceria phase. In contrast, larger nanoparticles were observed for the Ni/CeO2 catalyst (average 6 nm, with no crystallites below 5 nm found), suggesting a weaker interaction with the ceria phase. The higher selectivity towards methane of Rh/CeO2 is proposed to be due to the stronger metal-support interaction.
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42.
  • Gårdebjer, Sofie, 1985, et al. (author)
  • An overview of the transport of liquid molecules through structured polymer films, barriers and composites - Experiments correlated to structure-based simulations
  • 2018
  • In: Advances in Colloid and Interface Science. - : Elsevier BV. - 0001-8686. ; 256, s. 48-64
  • Journal article (peer-reviewed)abstract
    • Films engineered to control the transport of liquids are widely used through society. Examples include barriers in packaging, wound care products, and controlled release coatings in pharmaceutics. When observed at the macroscopic scale such films commonly appear homogeneous, however, a closer look reveals a complex nano and microstructure that together with the chemical properties of the different domains control the transport properties. In this review we compare and discuss macroscopic transport properties, measured using the straightforward, yet highly powerful technique "modified Ussing chambers", also denoted side-by-side diffusion cells, for a wide range of structured polymer films and composites. We also discuss and compare the macroscopic observations and conclusions on materials properties with that of lattice Boltzmann simulations of transport properties based on underlying material structure and chemistry. The survey of the field: (i) highlights the use and power of modified Ussing Chambers for determining liquid transport properties of polymer films, (ii) demonstrates the predictability in both directions between macroscopic observations of transport using modified Ussing chambers and structure-based simulations, and (iii) provides experimental and theoretical insights regarding the transport-determining properties of structured polymer films and composites. (C) 2018 Elsevier B.V. All rights reserved.
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43.
  • Zeglio, Erica, 1987- (author)
  • Self-doped Conjugated Polyelectrolytes for Bioelectronics Applications
  • 2016
  • Doctoral thesis (other academic/artistic)abstract
    • Self-doped conjugated polyelectrolytes (CPEs) are a class of conducting polymers constituted of a π-conjugated backbone and charged side groups. The ionic groups provide the counterions needed to balance the charged species formed in the CPEs backbones upon oxidation. As a result, addition of external counterions is not required, and the CPEs can be defined as selfdoped. The combination of their unique optical and electrical properties render them the perfect candidates for optoelectronic applications. Additionally, their “soft” nature provide for the mechanical compatibility necessary to interface with biological systems, rendering them promising materials for bioelectronics applications. CPEs solubility, aggregation state, and optoelectronic properties can be easily tuned by different means, such as blending or interaction with oppositely charged species (such as surfactants), in order to produce materials with the desired properties. In this thesis both the strategies have been explored to produce new functional materials that can be deposited to form a thin film and,  therefore, used as an active layer in organic electrochemical transistors (OECTs). Microstructure formation of the films as well as influence on devices operation and performance have been investigated. We also show that these methods can be exploited to produce materials whose uniquecombination of self-doping ability and hydrophobicity allows incorporation into the phospholipid double layer of biomembranes, while retaining their properties. As a result, self-doped CPEs can be used both as sensing elements to probe the physical state of biomembranes, and as functional ones providing them with new functionalities, such as electrical conductivity. Integration of conductive electronic biomembranes into OECTs devices has brought us one step forward on the interface of manmade technologies with biological systems.
  •  
44.
  • Belanger-Chabot, Guillaume, et al. (author)
  • Ammonia-(Dinitramido)boranes: High-Energy-Density Materials.
  • 2015
  • In: Angewandte Chemie - International Edition. - : Wiley. - 1433-7851 .- 1521-3773. ; 54, s. 11730-11734
  • Journal article (peer-reviewed)abstract
    • Two ammonia-(dinitramido)boranes were synthesized by the reaction of dinitroamine with ammonia-borane. These compds. are the first reported examples of (dinitramido)boranes. Ammonia-mono(dinitramido)borane is a perfectly oxygen-balanced high-energy-d. material (HEDM) composed of an ammonia-BH2 fuel group and a strongly oxidizing dinitramido ligand. Although it is thermally not stable enough for practical applications, its predicted specific impulse as a solid rocket propellant would be 333 s. Its predicted performance as an explosive matches that of pentaerythtritol tetranitrate (PETN) and significantly exceeds that of trinitrotoluene (TNT). Its structure was established by X-ray crystallog. and vibrational and multinuclear NMR spectroscopy. Addnl., the over-oxidized ammoniabis(dinitramido)borane was detected by NMR spectroscopy. [on SciFinder(R)]
  •  
45.
  • Björnerbäck, Fredrik, et al. (author)
  • Microporous Humins Synthesized in Concentrated Sulfuric Acid Using 5-Hydroxymethyl Furfural
  • 2018
  • In: ACS OMEGA. - : American Chemical Society (ACS). - 2470-1343. ; 3:8, s. 8537-8545
  • Journal article (peer-reviewed)abstract
    • A new class of highly porous organic sorbents called microporous humins is presented. These microporous humins are derived from sustainable and industrially abundant resources, have high heat of CO2 sorption, and could potentially be useful for the separation of carbon dioxide from gas mixtures. Their synthesis involves the polymerization of 5-hydroxymethyl furfural (HMF) in concentrated sulfuric acid and treatment with diethyl ether and heat. In particular, the porosities were tuned by the heat treatment. HMF is a potential platform chemical from biorefineries and a common intermediate in carbohydrate chemistry. A high uptake of CO2 (up to 5.27 mmol/g at 0 degrees C and 1 bar) and high CO2-over-N-2 and CO2-over-CH4 selectivities were observed. The microporous humins were aromatic and structurally amorphous, which was shown in a multipronged approach using C-13 nuclear magnetic resonance and Fourier transform infrared spectroscopies, elemental analysis, and wide-angle X-ray scattering.
  •  
46.
  • Chamoun, Mylad, et al. (author)
  • Rechargeability of aqueous sulfate Zn/MnO2 batteries enhanced by accessible Mn2+ ions
  • 2018
  • In: Energy Storage Materials. - : Elsevier BV. - 2405-8289 .- 2405-8297. ; 15, s. 351-360
  • Journal article (peer-reviewed)abstract
    • The Zn/MnO2 battery is safe, low cost and comes with a high energy density comparable to Li-ion batteries. However, irreversible spinel phases formed at the MnO2 electrode limits its cyclability. A viable solution to overcome this inactive phase is to use an aqueous ZnSO4-based electrolyte, where pH is mildly acidic leading to a different reaction mechanism. Most importantly, the addition of MnSO4 achieves excellent cyclability. How accessible Mn2+ ions in the electrolyte enhances the reversibility is presented. With added Mn2+, the capacity retention is significantly improved over 100 cycles. Zn2+ insertion plays an important role on the reversibility and a hydrated layered Zn-buserite structure formed during charge is reported. Furthermore, Zn4SO4(OH)(6) center dot 5H(2)O precipitates during discharge but is not involved in the electrochemical reaction. This precipitate both buffers the pH and partly insulates the surface. Described in operando study show how the phase transformations and the failure mechanisms depend on the presence of Mn2+-ions in the electrolyte. These results give insight necessary to improve this battery further to make it a worthy contender to the Li-ion battery in large scale energy storage solutions.
  •  
47.
  • Janosik, Tomasz, et al. (author)
  • Chemistry and Properties of Indolocarbazoles
  • 2018
  • In: Chemical Reviews. - : American Chemical Society (ACS). - 0009-2665 .- 1520-6890. ; 118:18, s. 9058-9128
  • Journal article (peer-reviewed)abstract
    • The indolocarbazoles are an important class of nitrogen heterocycles which has evolved significantly in recent years, with numerous studies focusing on their diverse biological effects, or targeting new materials with potential applications in organic electronics. This review aims at providing a broad survey of the chemistry and properties of indolocarbazoles from an interdisciplinary point of view, with particular emphasis on practical synthetic aspects, as well as certain topics which have not been previously accounted for in detail, such as the occurrence, formation, biological activities, and metabolism of indolo[3,2-b]carbazoles. The literature of the past decade forms the basis of the text, which is further supplemented with older key references.
  •  
48.
  • Li, Jing, et al. (author)
  • Towards the mechanism of electrochemical activity and self-healing of 1 wt% PTSA doped polyaniline in alkyd composite polymer coating : Combined AFM-based studies
  • 2016
  • In: RSC Advances. - : Royal Society of Chemistry. - 2046-2069. ; 6:23, s. 19111-19127
  • Journal article (peer-reviewed)abstract
    • A composite solvent-borne alkyd coating with 1 wt% p-toluene sulfonic acid (PTSA) doped polyaniline (PANI) was prepared. The mechanisms of electrochemical activity and self-healing properties of the composite coating were investigated by in situ atomic force microscopy (AFM), intermodulation AFM (ImAFM), electrochemical controlled (EC)-AFM combined with cyclic voltammetry (CV), Kelvin force microscopy (KFM), and Fourier transform infrared spectroscopy (FTIR), as well as open-circuit potential (OCP) and electrochemical impedance spectroscopy (EIS) methods. The ImAFM demonstrates the multiphase structure of the composite coating and a high compatibility between the doped PANI and alkyd matrix. The CV and EC-AFM results reveal a high electrochemical activity of the doped PANI in the composite coating as well as reversible redox reactions between the emeraldine salt (ES) and leuco emeraldine base (LB) forms. The Volta potential mapping of KFM demonstrates a strong self-healing ability of the doped PANI in air conditions. The good electrochemical connection between the fine network of PANI in the composite coating and metal surface underneath enable the occurrence of reversible redox reaction between the ES/LB forms of doped PANI and a concomitant release of dopant anions both in air and in 3 wt% NaCl solution as demonstrated by OCP and EIS results. These therefore lead to the strong passivation and self-healing effect of the composite coated on the carbon steel surface.
  •  
49.
  • Santos, Denys E. S., et al. (author)
  • Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes : Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride)
  • 2019
  • In: Langmuir. - Washington : American Chemical Society (ACS). - 0743-7463 .- 1520-5827. ; 35:14, s. 5037-5049
  • Journal article (peer-reviewed)abstract
    • The complex solution behavior of polymer brushes is key to control their properties, including for biomedical applications and catalysis. The swelling behavior of poly(dimethyl aminoethyl methacrylate) (PDMAEMA) and poly(2-(methacryloyloxy)ethyl trimethylammonium chloride) (PMETAC) in response to changes in pH, solvent, and salt types has been investigated using atomistic molecular dynamics simulations. PDMAEMA and PMETAC have been selected as canonical models for weak and strong polyelectrolytes whose complex conformational behavior is particularly challenging for the development and validation of atomistic models. The GROMOS-derived atomic parameters reproduce the experimental swelling coefficients obtained from ellipsometry measurements for brushes of 5–15 nm thickness. The present atomistic models capture the protonated morphology of PDMAEMA, the swollen and collapsed conformations of PDMAEMA and PMETAC in good and bad solvents, and the salt-selective response of PMETAC. The modular nature of the molecular models allows for the simple extension of atomic parameters to a variety of polymers or copolymers.
  •  
50.
  • Seisenbaeva, Gulaim, et al. (author)
  • Molecular insight into the mode-of-action of phosphonate monolayers as active functions of hybrid metal oxide adsorbents. Case study in sequestration of rare earth elements
  • 2015
  • In: RSC Advances. - : Royal Society of Chemistry (RSC). - 2046-2069. ; 5:31, s. 24575-24585
  • Journal article (peer-reviewed)abstract
    • The insight into the molecular aspects of ligand grafting and potential maximal capacity of hybrid organic-inorganic adsorbents bearing phosphonate ligand monolayers as active functions was obtained by single crystal X-ray studies of ligand-functionalized titanium alkoxide complexes. The attachment of molecules occurs generally in the tripodal vertical fashion with the minimal distance between them being about 8.7 angstrom, resulting in 0.19 nm(2) as the minimal surface area per function. In the present experimental work the theoretical loading capacity could almost be achieved for functionalization of mesoporous nanorods of anatase with imino-bis-methylphosphonic acid (IMPA, NH(CH2PO3H2)(2)) or aminoethylphosphonic acid (AEPA, H2NC2H4PO3H2). The products had the same morphology as the starting material, as was established by SEM and optical microscopy. The size and structure of the individual nanoparticles of the constituting inorganic component of the material were preserved and practically unchanged through the surface modification, as established by powder XRD and EXAFS studies. The surface area of the inorganic-organic hybrids decreased somewhat from the initial similar to 250 m(2) g(-1), on adsorption of AEPA (0.21 mmol g(-1)) to similar to 240 m(2) g(-1), and on adsorption of IMPA (0.17 mmol g(-1)) to similar to 190 m(2) g(-1). The ligands were bound effectively to the surface according to TGA, EDS and FTIR analyses and remained in the mono-deprotonated form. The produced hybrid adsorbents had for the selected pH (3.5) high capacities towards adsorption of Rare Earth Element (REE) cations, but with equilibria achieved relatively slowly. The composition of the surface complexes was determined as M : L = 1 : 1 for IMPA, but varied for the AEPA from 1 : 3 to 1 : 1 dependent on the REE, which can be interpreted in terms of charge compensation as the major driving force behind binding. The cation desorption in strongly acidic media for recuperation of the adsorbed REE and the relative capacity of the re-used adsorbent have been quantified.
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