Rapid, Accurate and Reproducible Prediction of the Glass Transition Temperature Using Ensemble-Based Molecular Dynamics Simulation.

ABSTRACT: For the computational design of new polymeric materials, accurate methods for determining the glass transition temperature (T_g) are required. We apply an ensemble approach in molecular dynamics (MD) and examine its predictions of T_g and their associated uncertainty. We separate the uncertainty into the aleatoric contributions arising from dynamical chaos and that due to the computational scenarios chosen to compute T_g. We propose a new scenario for computing T_g, where the density-temperature behavior is computed by running all temperatures concurrently, rather than invoking a sequential approach, thereby significantly reducing wall-clock time from days to several hours without increasing the aleatoric uncertainty. On c

SUBMITTER: Suter JL 

PROVIDER: S-EPMC11823416 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature