Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration

Frédéric Leroy, Daniel J.V.A. Dos Santos, Florian Müller-Plathe

Research output: Contribution to journalArticlepeer-review

84 Citations (Scopus)

Abstract

A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a thermodynamic integration scheme that reversibly turns a flexible atomistically detailed solid surface that interacts with a liquid phase into a flat surface and allows the calculation of the variation in Gibbs free energy. The approach is probed by applying it to a model system of Lennard-Jones particles and comparing to previous calculations on similar systems.

Original languageEnglish
Pages (from-to)864-870
Number of pages7
JournalMacromolecular Rapid Communications
Volume30
Issue number9-10
DOIs
Publication statusPublished - 19 May 2009
Externally publishedYes

Keywords

  • Adhesion
  • Interfaces
  • Molecular dynamics
  • Thermodynamics
  • Thin films

Fingerprint

Dive into the research topics of 'Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration'. Together they form a unique fingerprint.

Cite this