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Full-Text Articles in Physical Sciences and Mathematics
Development Of Improved Torsional Potentials In Classical Force Field Models Of Poly (Lactic Acid), James Mcaliley
Development Of Improved Torsional Potentials In Classical Force Field Models Of Poly (Lactic Acid), James Mcaliley
All Dissertations
In this work, existing force field descriptions of poly (lactic acid), or PLA, were improved by modifying the torsional potential energy terms to more accurately model the bond rotational behavior of PLA. Extensive calculations were carried out using density functional theory (DFT), for small PLA molecules in vacuo, and also using DFT with a continuum model to approximate the electronic structure of PLA in its condensed phase. From these results, improved force field parameters were developed using a combination of the OPLS and CHARMM force fields. The new force field, PLAFF2, is an update to the previously developed PLAFF model …
Synthesis Of Polymers Featuring Novel Diphosphines, Eleanor Tennyson
Synthesis Of Polymers Featuring Novel Diphosphines, Eleanor Tennyson
All Theses
This report details the synthesis of functionalized platinum-based metallopolymers featuring m-terphenyl-scaffolded and light-harvesting phosphine ligands. Substituents placed on both the phosphine and pendant alkynyl units can enhance the optical activity of the metallopolymers depending on their inherent properties. The presence of the platinum metal atom can be exploited to increase conductivity of the molecule and promises to be a unique and valuable modification for polymers to be used in light emitting diodes and photovoltaics. Light-harvesting phosphines prepared in the course of the metallopolymer development have also been used to prepare luminescent polyelectrolytes that prove valuable for well-defined composite film formation …