年間 6 号発行
ISSN 印刷: 1543-1649
ISSN オンライン: 1940-4352
Indexed in
Evaluating the Glass Transition Temperature of Polystyrene by an Experimentally Validated Molecular Dynamics Model
要約
This paper develops a molecular dynamics model for studying physical properties of bulk polystyrene at different temperatures. This includes calculation of thermal expansion coefficient, mean-squared displacement, and free volume fraction as means of evaluating glass transition temperature for polystyrene. The force field for polystyrene has been borrowed from literature (TRaPPE potential), and a regular bulk system with periodic boundary conditions has been setup. The model is aimed at the calculation of free volume fraction in polystyrene, and the novelty lies in validation of positronium lifetime spectroscopy data. Both the mean void size and free volume fraction are obtained with a focus on the evolution of free volume and its distribution with changing temperatures.
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