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Surface tension of liquids and binary mixtures from molecular dynamics simulations


Pauletti, Michela; Rybkin, Vladimir V; Iannuzzi, Marcella (2022). Surface tension of liquids and binary mixtures from molecular dynamics simulations. Journal of Physics: Condensed Matter, 34(4):044003.

Abstract

In this work we assess and extend strategies for calculating surface tension of complex liquids from molecular dynamics simulations: the mechanical route and the instantaneous liquid interface (ILI) approach. The former employs the connection between stress tensor and surface tension, whereas the latter involves computation of instantaneous density field. Whereas the mechanical route is general, the ILI method involves system-dependent parameters restricting its original application to liquid water only. Here we generalize the approach to complex molecular liquids using atomic van der Waals radii. The performance of the approaches is evaluated on two liquid systems: acetonitrile and water–methanol mixture. In addition, we compare the effect of the computational models for interaction potentials based on semi-empirical electronic structure theory and classical force fields on the estimate of the surface tension within both stress tensor and ILI approaches.

Abstract

In this work we assess and extend strategies for calculating surface tension of complex liquids from molecular dynamics simulations: the mechanical route and the instantaneous liquid interface (ILI) approach. The former employs the connection between stress tensor and surface tension, whereas the latter involves computation of instantaneous density field. Whereas the mechanical route is general, the ILI method involves system-dependent parameters restricting its original application to liquid water only. Here we generalize the approach to complex molecular liquids using atomic van der Waals radii. The performance of the approaches is evaluated on two liquid systems: acetonitrile and water–methanol mixture. In addition, we compare the effect of the computational models for interaction potentials based on semi-empirical electronic structure theory and classical force fields on the estimate of the surface tension within both stress tensor and ILI approaches.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:Condensed Matter Physics, General Materials Science
Language:English
Date:26 January 2022
Deposited On:15 Nov 2021 08:52
Last Modified:26 Jun 2024 01:43
Publisher:IOP Publishing
ISSN:0953-8984
OA Status:Green
Publisher DOI:https://doi.org/10.1088/1361-648x/ac2e8f
  • Content: Accepted Version