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Full-Text Articles in Physical Sciences and Mathematics
Modeling And Simulations Of Peptoids, Pu Du
Modeling And Simulations Of Peptoids, Pu Du
LSU Doctoral Dissertations
Polypeptoids, or poly-N-substituted glycines, are a class of sequence defined polymers that are structural mimics of polypeptides. Polypeptoids currently have received a growing interest due to their improved thermal stability, larger chemical diversity, and easier synthetic pathways as compared to peptides. Their lack of backbone hydrogen bonding and stereochemistry coupled with their easily tunability make them an ideal prototypical model system to study the effect of secondary/non-covalent interactions on self-assembly in solution. In order to develop a molecular level understanding of the effect of secondary interactions on polypeptoid self-assembly, systematic studies were carried out using molecular dynamics simulations on several …
Ultrafast And Real-Time Dynamics Of Nanomaterials Studied By Advanced Spectroscopic Techniques, Jeewan Chaminda Ranasinghe
Ultrafast And Real-Time Dynamics Of Nanomaterials Studied By Advanced Spectroscopic Techniques, Jeewan Chaminda Ranasinghe
LSU Doctoral Dissertations
Ultrafast and nonlinear spectroscopies are used to study excited-state dynamics and monitor real-time growth dynamics of different types of nanomaterials. In the first study, the growth dynamics of colloidal gold-silver core-shell nanoparticles are studied using in situ second harmonic generation and extinction spectroscopy. The growth lifetimes are studied under different reaction conditions, resulting in different silver shell thicknesses, with spectral comparisons to finite-difference time-domain calculations. The results are consistent with a three-step growth process. During the first step of the nanoparticle growth reaction, rough and uneven surfaces are formed rapidly giving rise to plasmonic hot spots with corresponding broad, red-shifted …
Modeling Chemical Reactivity In Aqueous And Organic Systems: From Electronic Structure Methods To Force Field Development, Caitlin Gibson Bresnahan
Modeling Chemical Reactivity In Aqueous And Organic Systems: From Electronic Structure Methods To Force Field Development, Caitlin Gibson Bresnahan
LSU Doctoral Dissertations
Modeling reactivity in chemical systems has evolved dramatically in line with the capabilities of modern computing. Despite the advances in computational ability, the level in which one can model a system depends on a number of factors including the region of reactivity, size of the system, level of sophistication required in the molecular description, and so on. Electronic structure methods allow for a detailed description of the potential energy surface and inherently include all essential physics required for reactivity to occur, however these methods are limited by their computational expense. On the other hand, force fields allow for an atomistic …