Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections

We have calculated the interfacial properties of fully flexible chains formed from tangentially bonded Lennard-Jones beads by direct coexistence. The full long-range tails of the potential are accounted for by means of inhomogeneous long-range corrections consisting in slice by slice summation of in...

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Detalles Bibliográficos
Autores: González MacDowell, Luis, Jiménez Blas, Felipe
Tipo de recurso: artículo
Fecha de publicación:2009
País:España
Institución:Universidad de Huelva (UHU)
Repositorio:Arias Montano. Repositorio Institucional de la Universidad de Huelva
Idioma:inglés
OAI Identifier:oai:ariasmontano.uhu.es:10272/17360
Acceso en línea:http://hdl.handle.net/10272/17360
Access Level:acceso abierto
Palabra clave:Lennard-Jones chains
Phase equilibria
Soft-SAFT
Molecular simulation
Monte Carlo
Interfacial properties
Surface tension
Vapor-liquid phase equilibria
Long-range corrections
Wandering Interface Method
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spelling Surface tension of fully flexible Lennard-Jones chains: Role of long-range correctionsGonzález MacDowell, LuisJiménez Blas, FelipeLennard-Jones chainsPhase equilibriaSoft-SAFTMolecular simulationMonte CarloInterfacial propertiesSurface tensionVapor-liquid phase equilibriaLong-range correctionsWandering Interface MethodWe have calculated the interfacial properties of fully flexible chains formed from tangentially bonded Lennard-Jones beads by direct coexistence. The full long-range tails of the potential are accounted for by means of inhomogeneous long-range corrections consisting in slice by slice summation of interactions away from the truncation sphere. We show that the corrections may be transformed into an effective long-range pair potential plus a self term, thus allowing for a fast and easy implementation of the method. After addition of the effective pair potential, the coexistence densities agree very well with results from Gibbs-ensemble simulations with usual homogeneous long-range corrections. We calculate the surface tensions without the need for explicit evaluation of the virial by using the wandering interface and test area methods. Comparison with surface tensions obtained previously for chains of truncated Lennard-Jones beads show a very large contribution of interactions beyond truncation radii as large as four bead diameters. The percentage change is about 40% for low temperatures but may increase beyond 60% for high temperatures, thus revealing the need for proper account of long-range corrections for models with untruncated interactions. The study of interfacial properties with chain length shows asymptotic increase for the surface tension and related asymptotic decrease for the interfacial width.AIP Publishing20092009-01-0120092009-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10272/17360reponame:Arias Montano. Repositorio Institucional de la Universidad de Huelvainstname:Universidad de Huelva (UHU)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:ariasmontano.uhu.es:10272/173602026-06-02T14:58:11Z
dc.title.none.fl_str_mv Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
title Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
spellingShingle Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
González MacDowell, Luis
Lennard-Jones chains
Phase equilibria
Soft-SAFT
Molecular simulation
Monte Carlo
Interfacial properties
Surface tension
Vapor-liquid phase equilibria
Long-range corrections
Wandering Interface Method
title_short Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
title_full Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
title_fullStr Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
title_full_unstemmed Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
title_sort Surface tension of fully flexible Lennard-Jones chains: Role of long-range corrections
dc.creator.none.fl_str_mv González MacDowell, Luis
Jiménez Blas, Felipe
author González MacDowell, Luis
author_facet González MacDowell, Luis
Jiménez Blas, Felipe
author_role author
author2 Jiménez Blas, Felipe
author2_role author
dc.contributor.none.fl_str_mv
dc.subject.none.fl_str_mv Lennard-Jones chains
Phase equilibria
Soft-SAFT
Molecular simulation
Monte Carlo
Interfacial properties
Surface tension
Vapor-liquid phase equilibria
Long-range corrections
Wandering Interface Method
topic Lennard-Jones chains
Phase equilibria
Soft-SAFT
Molecular simulation
Monte Carlo
Interfacial properties
Surface tension
Vapor-liquid phase equilibria
Long-range corrections
Wandering Interface Method
description We have calculated the interfacial properties of fully flexible chains formed from tangentially bonded Lennard-Jones beads by direct coexistence. The full long-range tails of the potential are accounted for by means of inhomogeneous long-range corrections consisting in slice by slice summation of interactions away from the truncation sphere. We show that the corrections may be transformed into an effective long-range pair potential plus a self term, thus allowing for a fast and easy implementation of the method. After addition of the effective pair potential, the coexistence densities agree very well with results from Gibbs-ensemble simulations with usual homogeneous long-range corrections. We calculate the surface tensions without the need for explicit evaluation of the virial by using the wandering interface and test area methods. Comparison with surface tensions obtained previously for chains of truncated Lennard-Jones beads show a very large contribution of interactions beyond truncation radii as large as four bead diameters. The percentage change is about 40% for low temperatures but may increase beyond 60% for high temperatures, thus revealing the need for proper account of long-range corrections for models with untruncated interactions. The study of interfacial properties with chain length shows asymptotic increase for the surface tension and related asymptotic decrease for the interfacial width.
publishDate 2009
dc.date.none.fl_str_mv 2009
2009-01-01
2009
2009-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10272/17360
url http://hdl.handle.net/10272/17360
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución-NoComercial-SinDerivadas 3.0 España
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv AIP Publishing
publisher.none.fl_str_mv AIP Publishing
dc.source.none.fl_str_mv reponame:Arias Montano. Repositorio Institucional de la Universidad de Huelva
instname:Universidad de Huelva (UHU)
instname_str Universidad de Huelva (UHU)
reponame_str Arias Montano. Repositorio Institucional de la Universidad de Huelva
collection Arias Montano. Repositorio Institucional de la Universidad de Huelva
repository.name.fl_str_mv
repository.mail.fl_str_mv
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