Molecular Dynamics Simulation for Glass Transition Temperature of Free-Standing Polymer Films
발표자
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초록
내용
The glass transition temperature (Tg) is a crucial parameter in polymer design. Deviations in Tg often occur when polymers are formed into a thin film or confined to nano-scale dimensions due to interface-related perturbations, differing from Tg in bulk states. Understanding these deviations is important to various technological applications and provides insights into the underlying mechanism of glass transition behavior. In this work, we employ coarse-grained molecular dynamics simulations to investigate polymers in free-standing films, eliminating any effects from substrate-polymer interactions. To ensure reliable Tg measurement, we track changes not only in macroscopic physical properties but also in molecular-level information detailing fluctuations of interchain distance at varying temperatures. Combined with machine learning techniques, this data enables us to pinpoint the occurrence of glass transition and the confinement effect on Tg with greater clarity.