Structural study of C2Cl6 by molecular dynamics

English: A Molecular Dynamics study of hexachloroethane C2Cl6 was done in order to study the structure at different temperatures, varying from 300K to 480K. The system at 480K showed a liquid phase, as reported in the literature. A comparison with an experimental neutron scattering structure factor...

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Autor: Henao Aristizábal, Andrés|||0000-0002-2320-4693
Tipo de recurso: tesis de maestría
Fecha de publicación:2011
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:2099.1/13139
Acceso en línea:https://hdl.handle.net/2099.1/13139
Access Level:acceso abierto
Palabra clave:Hexachloroethane
Molecular dynamics
Structure factor
Radial distribution functions
Dinàmica molecular
Física nuclear
Àrees temàtiques de la UPC::Física::Física molecular
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spelling Structural study of C2Cl6 by molecular dynamicsHenao Aristizábal, Andrés|||0000-0002-2320-4693HexachloroethaneMolecular dynamicsStructure factorRadial distribution functionsDinàmica molecularFísica nuclearÀrees temàtiques de la UPC::Física::Física molecularEnglish: A Molecular Dynamics study of hexachloroethane C2Cl6 was done in order to study the structure at different temperatures, varying from 300K to 480K. The system at 480K showed a liquid phase, as reported in the literature. A comparison with an experimental neutron scattering structure factor was made obtaining good agreement. A simulated annealing was carried out in a range of 300 to 480K. The radial distribution functions were compared studying the thermal dependence of the structure, the mean square displacements and self diffusion coefficients were also analyzed to complete an image of the structural changes. The transition to the liquid phase is observed above 450K, this is in agreement with the reported melting temperature for this system of 458K.Universitat Politècnica de CatalunyaGuàrdia Manuel, ElviraPardo Soto, Luis Carlos20112011-09-2220112011-10-14master thesishttp://purl.org/coar/resource_type/c_bdccNAhttp://purl.org/coar/version/c_be7fb7dd8ff6fe43info:eu-repo/semantics/masterThesisapplication/pdfhttps://hdl.handle.net/2099.1/13139reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivs 3.0 Spainhttp://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2099.1/131392026-05-27T15:37:01Z
dc.title.none.fl_str_mv Structural study of C2Cl6 by molecular dynamics
title Structural study of C2Cl6 by molecular dynamics
spellingShingle Structural study of C2Cl6 by molecular dynamics
Henao Aristizábal, Andrés|||0000-0002-2320-4693
Hexachloroethane
Molecular dynamics
Structure factor
Radial distribution functions
Dinàmica molecular
Física nuclear
Àrees temàtiques de la UPC::Física::Física molecular
title_short Structural study of C2Cl6 by molecular dynamics
title_full Structural study of C2Cl6 by molecular dynamics
title_fullStr Structural study of C2Cl6 by molecular dynamics
title_full_unstemmed Structural study of C2Cl6 by molecular dynamics
title_sort Structural study of C2Cl6 by molecular dynamics
dc.creator.none.fl_str_mv Henao Aristizábal, Andrés|||0000-0002-2320-4693
author Henao Aristizábal, Andrés|||0000-0002-2320-4693
author_facet Henao Aristizábal, Andrés|||0000-0002-2320-4693
author_role author
dc.contributor.none.fl_str_mv Guàrdia Manuel, Elvira
Pardo Soto, Luis Carlos
dc.subject.none.fl_str_mv Hexachloroethane
Molecular dynamics
Structure factor
Radial distribution functions
Dinàmica molecular
Física nuclear
Àrees temàtiques de la UPC::Física::Física molecular
topic Hexachloroethane
Molecular dynamics
Structure factor
Radial distribution functions
Dinàmica molecular
Física nuclear
Àrees temàtiques de la UPC::Física::Física molecular
description English: A Molecular Dynamics study of hexachloroethane C2Cl6 was done in order to study the structure at different temperatures, varying from 300K to 480K. The system at 480K showed a liquid phase, as reported in the literature. A comparison with an experimental neutron scattering structure factor was made obtaining good agreement. A simulated annealing was carried out in a range of 300 to 480K. The radial distribution functions were compared studying the thermal dependence of the structure, the mean square displacements and self diffusion coefficients were also analyzed to complete an image of the structural changes. The transition to the liquid phase is observed above 450K, this is in agreement with the reported melting temperature for this system of 458K.
publishDate 2011
dc.date.none.fl_str_mv 2011
2011-09-22
2011
2011-10-14
dc.type.none.fl_str_mv master thesis
http://purl.org/coar/resource_type/c_bdcc
NA
http://purl.org/coar/version/c_be7fb7dd8ff6fe43
dc.type.openaire.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
dc.identifier.none.fl_str_mv https://hdl.handle.net/2099.1/13139
url https://hdl.handle.net/2099.1/13139
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
Attribution-NonCommercial-NoDerivs 3.0 Spain
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
Attribution-NonCommercial-NoDerivs 3.0 Spain
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 Universitat Politècnica de Catalunya
publisher.none.fl_str_mv Universitat Politècnica de Catalunya
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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