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Title: Structure-property relationship of crystalline poly(lactic acid)s:DFT/DFPT studies and applications
Keywords: PLA, stereocomplex, first-principles, elasticity, Infrared and Raman Spectra, thermoplastic elastomer (TPE)
Issue Date: 28-Dec-2011
Citation: LIN TINGTING (2011-12-28). Structure-property relationship of crystalline poly(lactic acid)s:DFT/DFPT studies and applications. ScholarBank@NUS Repository.
Abstract: Biopolymer poly(lactic acid) or polylactide (PLA) is one of the promising substitutes for the petroleum-based plastics. Existing and potential applications of PLA depend on its properties, which are in turn determined by structures. Hence, a study on the relationship between structure and property is important. PLA can crystallize in alpha, beta, gamma and stereocomplex (sc) forms. It has been shown experimentally that the formation of stereocomplex between poly(L-lactic acid) and poly(D-lactic acid) significantly improves thermal stability and mechanical properties. However the mechanisms of these enhancements are unknown. In this study, we investigated the PLA polymorphs from the first-principles theoretical perspective in order to understand the intermolecular interaction in the crystals. In addition, a number of intrinsic material properties (such as elastic constants, polarizability and permittivity, IR and Raman Spectra, etc) of PLA single crystals were directly calculated by using density functional method (DFT) or density functional perturbation theory (DFPT) methods.
Appears in Collections:Ph.D Theses (Open)

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