Long-range correction for dipolar fluids at planar interfaces

Autor:	Martin Horsch, Stephan Werth, Hans Hasse
Rok vydání:	2015
Předmět:	Chemistry Biophysics Radius Condensed Matter Physics Molecular physics Virial theorem Surface tension Molecular dynamics Dipole Planar Classical mechanics Moment (physics) Vapor–liquid equilibrium Physical and Theoretical Chemistry Molecular Biology
Zdroj:	Molecular Physics. 113:3750-3756
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268976.2015.1061151
Popis:	A slab-based long-range correction for dipolar interactions in molecular dynamics simulation of systems with a planar geometry is presented and applied to simulate vapour–liquid interfaces. The present approach is validated with respect to the saturated liquid density and the surface tension of the Stockmayer fluid and a molecular model for ethylene oxide. The simulation results exhibit no dependence on the cut-off radius for radii down to 1 nm, proving that the long-range correction accurately captures the influence of the dipole moment on the intermolecular interaction energies and forces as well as the virial and the surface tension.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c052aba46e4f0e1bafb9cbd2df3b4091 https://doi.org/10.1080/00268976.2015.1061151 Zobrazit plný text záznamu