A comparative molecular dynamics study of sulfuric and methanesulfonic acids

The molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, such as the density, the heat of vaporization and the melting temperature, ha...

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Detalles Bibliográficos
Autores: Canales Gabriel, Manel|||0000-0001-5503-8100, Guàrdia Manuel, Elvira|||0000-0002-4569-534X
Tipo de recurso: artículo
Fecha de publicación:2016
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/97448
Acceso en línea:https://hdl.handle.net/2117/97448
https://dx.doi.org/10.1016/j.molliq.2016.10.097
Access Level:acceso abierto
Palabra clave:Sulfuric acid
Computer simulation
Thermodynamics
Viscosity
Hydrogen bonding
Methanesulfonic acid
Thermodynamic properties
Viscosity and diffusion
Hydrogen bonds
Àcid sulfúric
Simulació per ordinador
Termodinàmica
Viscositat
Enllaços d'hidrogen
Àrees temàtiques de la UPC::Física
id ES_2f4cd73d75a375f7caf6dedeb66042ed
oai_identifier_str oai:upcommons.upc.edu:2117/97448
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spelling A comparative molecular dynamics study of sulfuric and methanesulfonic acidsCanales Gabriel, Manel|||0000-0001-5503-8100Guàrdia Manuel, Elvira|||0000-0002-4569-534XSulfuric acidComputer simulationThermodynamicsViscosityHydrogen bondingSulfuric acidMethanesulfonic acidComputer simulationThermodynamic propertiesViscosity and diffusionHydrogen bondsÀcid sulfúricSimulació per ordinadorTermodinàmicaViscositatEnllaços d'hidrogenÀrees temàtiques de la UPC::FísicaThe molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, such as the density, the heat of vaporization and the melting temperature, have been computed. Moreover, structural and dynamical quantities, such as the radial distribution functions, the shear viscosity and the diffusion coefficients, have also been calculated. The results display a noticeable good agreement with the available experimental data. A hydrogen bond analysis has also been performed, which shows, on one hand, that sulfuric acid has a hydrogen bond network which resembles the one of water; and, on the other hand, that methanesulfonic acid has a hydrogen bond structure which, in some details, recalls the one of methanol, but with a more important presence of single bonds and, to a lesser extent, of branching. Finally, the dynamics of the formation and rupture of hydrogen bonds has also been analyzed. To this end, the interrupted or slow hydrogen bonding lifetimes have been calculated using two different procedures. Our findings suggest that the sulfuric acid hydrogen bond network is more labile than the methanesulfonic acid one.20162016-12-0120162016-11-29journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/97448https://dx.doi.org/10.1016/j.molliq.2016.10.097reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2http://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/974482026-05-27T15:37:01Z
dc.title.none.fl_str_mv A comparative molecular dynamics study of sulfuric and methanesulfonic acids
title A comparative molecular dynamics study of sulfuric and methanesulfonic acids
spellingShingle A comparative molecular dynamics study of sulfuric and methanesulfonic acids
Canales Gabriel, Manel|||0000-0001-5503-8100
Sulfuric acid
Computer simulation
Thermodynamics
Viscosity
Hydrogen bonding
Sulfuric acid
Methanesulfonic acid
Computer simulation
Thermodynamic properties
Viscosity and diffusion
Hydrogen bonds
Àcid sulfúric
Simulació per ordinador
Termodinàmica
Viscositat
Enllaços d'hidrogen
Àrees temàtiques de la UPC::Física
title_short A comparative molecular dynamics study of sulfuric and methanesulfonic acids
title_full A comparative molecular dynamics study of sulfuric and methanesulfonic acids
title_fullStr A comparative molecular dynamics study of sulfuric and methanesulfonic acids
title_full_unstemmed A comparative molecular dynamics study of sulfuric and methanesulfonic acids
title_sort A comparative molecular dynamics study of sulfuric and methanesulfonic acids
dc.creator.none.fl_str_mv Canales Gabriel, Manel|||0000-0001-5503-8100
Guàrdia Manuel, Elvira|||0000-0002-4569-534X
author Canales Gabriel, Manel|||0000-0001-5503-8100
author_facet Canales Gabriel, Manel|||0000-0001-5503-8100
Guàrdia Manuel, Elvira|||0000-0002-4569-534X
author_role author
author2 Guàrdia Manuel, Elvira|||0000-0002-4569-534X
author2_role author
dc.subject.none.fl_str_mv Sulfuric acid
Computer simulation
Thermodynamics
Viscosity
Hydrogen bonding
Sulfuric acid
Methanesulfonic acid
Computer simulation
Thermodynamic properties
Viscosity and diffusion
Hydrogen bonds
Àcid sulfúric
Simulació per ordinador
Termodinàmica
Viscositat
Enllaços d'hidrogen
Àrees temàtiques de la UPC::Física
topic Sulfuric acid
Computer simulation
Thermodynamics
Viscosity
Hydrogen bonding
Sulfuric acid
Methanesulfonic acid
Computer simulation
Thermodynamic properties
Viscosity and diffusion
Hydrogen bonds
Àcid sulfúric
Simulació per ordinador
Termodinàmica
Viscositat
Enllaços d'hidrogen
Àrees temàtiques de la UPC::Física
description The molecular dynamics computer simulation method has been used to study sulfuric and methanesulfonic acids. Calculations have been carried out between 200 K and 400 K using reliable force fields. Thermodynamic properties, such as the density, the heat of vaporization and the melting temperature, have been computed. Moreover, structural and dynamical quantities, such as the radial distribution functions, the shear viscosity and the diffusion coefficients, have also been calculated. The results display a noticeable good agreement with the available experimental data. A hydrogen bond analysis has also been performed, which shows, on one hand, that sulfuric acid has a hydrogen bond network which resembles the one of water; and, on the other hand, that methanesulfonic acid has a hydrogen bond structure which, in some details, recalls the one of methanol, but with a more important presence of single bonds and, to a lesser extent, of branching. Finally, the dynamics of the formation and rupture of hydrogen bonds has also been analyzed. To this end, the interrupted or slow hydrogen bonding lifetimes have been calculated using two different procedures. Our findings suggest that the sulfuric acid hydrogen bond network is more labile than the methanesulfonic acid one.
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-12-01
2016
2016-11-29
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/97448
https://dx.doi.org/10.1016/j.molliq.2016.10.097
url https://hdl.handle.net/2117/97448
https://dx.doi.org/10.1016/j.molliq.2016.10.097
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

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

http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301603

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