Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations

Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations.

In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the classical Stillinger-Weber potential. The approach makes use of an adiabatic trapping procedure, and involves simulations of systems with coexisting solid and liqu...

Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations.

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent.

Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such a continuum approach in a density functional theory framework using plane-wave basis sets and periodic boundary conditions. Our work stems from a recent mode...

Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces.

Solid-liquid interfaces have received considerable attention in recent years due to their central role in many technologically relevant fields like electrochemistry, heterogeneous catalysis and corrosion. As the chemical processes in these examples take place primarily at the interface, understanding the structural and dynamical properties of the interfacial water molecules is of vital importan...

Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics

As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work carried out on a system during non-equilibrium transformations. This exact result, as well as the related Crooks fluctuation theorem, provide the basis for the computation of free energy differences from fast switching molecular dynamics simulations, in which an external...