Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacity, Isothermal Compressibility, Viscosity and Thermal Conductivity.

ABSTRACT: Polysiloxanes are versatile polymeric materials with widespread applications in industries ranging from electronics to biomedical devices because of their unique thermal and viscoelastic properties. Accurate molecular simulations of polysiloxanes are essential for understanding their broad applications from a microscopic perspective. However, the accuracy of these simulations is highly dependent on the quality of the force fields used. In this work, we present a comprehensive benchmark and development of force fields tailored for polydimethylsiloxane, which is one of the most widely used polysiloxane materials. Our focus is on their performance in predicting key thermophysical properties including density, heat capacities, isothermal compressibility, and transport properties such as viscos

SUBMITTER: Xiang Z 

PROVIDER: S-EPMC11831649 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature