Computing the Work of Solid-Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights.

ABSTRACT: Recently, the dry-surface method [ Langmuir 2016, 31, 8335-8345] has been developed to compute the work of adhesion of solid-liquid and other interfaces using molecular dynamics via thermodynamic integration. Unfortunately, when long-range Coulombic interactions are present in the interface, a special treatment is required, such as solving additional Poisson equations, which is usually not implemented in generic molecular dynamics software, or as fixing some groups of atoms in place, which is undesirable most of the time. In this work, we replace the long-range Coulombic interactions with damped Coulomb interactions, and explore several thermal integration paths. We demonstrate that regardless of the integration path, the same work of adhesion values are obtained as long as the path

SUBMITTER: Surblys D 

PROVIDER: S-EPMC9393893 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature