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Full-Text Articles in Physical Sciences and Mathematics
Investigation Of Interactions Between 1,3 Dialkyl Imidazolium Ionic Liquids And Lignocellulosic Polymers, Aparna Annamraju
Investigation Of Interactions Between 1,3 Dialkyl Imidazolium Ionic Liquids And Lignocellulosic Polymers, Aparna Annamraju
Doctoral Dissertations
Lignocellulosic biomass is a potential energy source for fuels, chemicals and materials production in a sustainable manner. A network of covalent and non-covalent bonds between the three main polymers of biomass, i.e., cellulose, hemicellulose and lignin, results in a compact structure that is resistant to chemical and biological attacks and therefore challenging for the efficient utilization of lignocellulosic biomass. Ionic liquids (ILs) have been reported to disrupt the bonds between these polymers and dissolve biomass at temperatures below 100 ˚C. Research through the years has shown that biomass pretreatment with IL brings out the selective dissolution of biomass polymers and …
Towards A Unification Of Supercomputing, Molecular Dynamics Simulation And Experimental Neutron And X-Ray Scattering Techniques, Benjamin Lindner
Towards A Unification Of Supercomputing, Molecular Dynamics Simulation And Experimental Neutron And X-Ray Scattering Techniques, Benjamin Lindner
Doctoral Dissertations
Molecular dynamics simulation has become an essential tool for scientific discovery and investigation. The ability to evaluate every atomic coordinate for each time instant sets it apart from other methodologies, which can only access experimental observables as an outcome of the atomic coordinates. Here, the utility of molecular dynamics is illustrated by investigating the structure and dynamics of fundamental models of cellulose fibers. For that, a highly parallel code has been developed to compute static and dynamical scattering functions efficiently on modern supercomputing architectures. Using state of the art supercomputing facilities, molecular dynamics code and parallelization strategies, this work also …