Entropy Scaling of Molecular Dynamics in a Prototypical Anisotropic Model near the Glass Transition.

ABSTRACT: Dynamics and thermodynamics of molecular systems in the vicinity of the boundary between thermodynamically nonequilibrium glassy and metastable supercooled liquid states are still incompletely explored and their theoretical and simulation models are imperfect despite many previous efforts. Among them, the role of total system entropy, configurational entropy, and excess entropy in the temperature-pressure or temperature-density dependence of global molecular dynamics (MD) timescale relevant to the glass transition is an essential topic intensively studied for over half of a century. By exploiting a well-known simple ellipsoidal model recently successfully applied to simulate the supercooled liquid state and the glass transition, we gain a new insight into the different views on the relatio

SUBMITTER: Liszka K 

PROVIDER: S-EPMC10278124 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature