Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulations

Stella Nickerson, Denzil S. Frost, Harrison Phelan, Lenore Dai

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

We have studied the calculation of surface and interfacial tension for a variety of liquid-vapor and liquid-liquid interfaces using molecular dynamics (MD) simulations. Because of the inherently small scale of MD systems, large pressure fluctuations can cause imprecise calculations of surface tension using the pressure tensor route. The capillary wave method exhibited improved precision and stability throughout all of the simulated systems in this study. In order to implement this method, the interface was defined by fitting an error function to the density profile. However, full mapping of the interface from coordinate files produced enhanced accuracy. Upon increasing the system size, both methods exhibited higher precision, although the capillary wave method was still more reliable.

Original languageEnglish (US)
Pages (from-to)2707-2715
Number of pages9
JournalJournal of Computational Chemistry
Volume34
Issue number31
DOIs
StatePublished - Dec 5 2013

Keywords

  • capillary wave method
  • interfacial tension surface tension
  • molecular dynamics
  • pressure tensor route

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Fingerprint Dive into the research topics of 'Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulations'. Together they form a unique fingerprint.

  • Cite this