Maximum Entropy-Mediated Liquid-to-Solid Nucleation and Transition.

ABSTRACT: Molecular dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations but can be difficult to prepare due to insufficient atomistic information. At the same time, wide-angle X-ray scattering (WAXS) measurements can determine the radial distribution function (RDF) of atomic structures. However, the interpretation of RDFs is often challenging. Here, we present an algorithm that can bias MD simulations with RDFs by combining the information on the MD atomic interaction potential and the RDF under the principle of maximum relative entropy. We show that this algorithm can be used to adjust the RDF of one liquid model, e.g., the TIP3P water model, to repro

SUBMITTER: Dammann L 

PROVIDER: S-EPMC11866929 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature