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 Citations (Scopus)

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

Fingerprint

Interfacial Tension
Molecular Dynamics Simulation
Tensors
Surface tension
Molecular dynamics
Tensor
Computer simulation
Liquids
Liquid
Surface Tension
Interface Dynamics
Error function
Density Profile
Dynamical systems
Vapors
Molecular Dynamics
Dynamic Systems
Fluctuations

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulations. / Nickerson, Stella; Frost, Denzil S.; Phelan, Harrison; Dai, Lenore.

In: Journal of Computational Chemistry, Vol. 34, No. 31, 05.12.2013, p. 2707-2715.

Research output: Contribution to journalArticle

@article{86a00fb4a118472ca09dcf39fb0f4dbd,
title = "Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulations",
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.",
keywords = "capillary wave method, interfacial tension surface tension, molecular dynamics, pressure tensor route",
author = "Stella Nickerson and Frost, {Denzil S.} and Harrison Phelan and Lenore Dai",
year = "2013",
month = "12",
day = "5",
doi = "10.1002/jcc.23443",
language = "English (US)",
volume = "34",
pages = "2707--2715",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",
number = "31",

}

TY - JOUR

T1 - Comparison of the capillary wave method and pressure tensor route for calculation of interfacial tension in molecular dynamics simulations

AU - Nickerson, Stella

AU - Frost, Denzil S.

AU - Phelan, Harrison

AU - Dai, Lenore

PY - 2013/12/5

Y1 - 2013/12/5

N2 - 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.

AB - 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.

KW - capillary wave method

KW - interfacial tension surface tension

KW - molecular dynamics

KW - pressure tensor route

UR - http://www.scopus.com/inward/record.url?scp=84886593259&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84886593259&partnerID=8YFLogxK

U2 - 10.1002/jcc.23443

DO - 10.1002/jcc.23443

M3 - Article

C2 - 24122780

AN - SCOPUS:84886593259

VL - 34

SP - 2707

EP - 2715

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 31

ER -