Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions

Detalhes bibliográficos
Autor(a) principal: Dias, Rafael F.
Data de Publicação: 2019
Outros Autores: Costa, Cleidineia C. da, Manhabosco, Taise M., Oliveira, Alan B. de, Matos, Matheus J. S., Soares, Jaqueline S., Batista, Ronaldo J. C.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: LOCUS Repositório Institucional da UFV
Texto Completo: https://doi.org/10.1016/j.cplett.2018.10.085
http://www.locus.ufv.br/handle/123456789/23403
Resumo: We employed PBE and BLYP semi-local functionals and the van der Waals density functional of Dion et al. (2004) (vdW-DF) to investigate structural properties of liquid acetonitrile and methanol. Among those functionals the vdW-DF is the only one that correctly predicts energy minima in inter-molecular interactions between acetonitrile molecules. We found that van der Waals interactions have a negligible effect on H-bonds in methanol chains. However, it significantly increases chain packing resulting in a more dense liquid in comparison to the other two functionals. The overall trend is that the vdW-DF tends to overestimate density and bulk modulus, meanwhile the semi-local functionals tend to underestimate density. Thus, van der Waals interactions play an important role in the properties of liquids in which much stronger dipole-dipole interactions are present.
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spelling Dias, Rafael F.Costa, Cleidineia C. daManhabosco, Taise M.Oliveira, Alan B. deMatos, Matheus J. S.Soares, Jaqueline S.Batista, Ronaldo J. C.2019-02-08T10:36:20Z2019-02-08T10:36:20Z2019-01-1600092614https://doi.org/10.1016/j.cplett.2018.10.085http://www.locus.ufv.br/handle/123456789/23403We employed PBE and BLYP semi-local functionals and the van der Waals density functional of Dion et al. (2004) (vdW-DF) to investigate structural properties of liquid acetonitrile and methanol. Among those functionals the vdW-DF is the only one that correctly predicts energy minima in inter-molecular interactions between acetonitrile molecules. We found that van der Waals interactions have a negligible effect on H-bonds in methanol chains. However, it significantly increases chain packing resulting in a more dense liquid in comparison to the other two functionals. The overall trend is that the vdW-DF tends to overestimate density and bulk modulus, meanwhile the semi-local functionals tend to underestimate density. Thus, van der Waals interactions play an important role in the properties of liquids in which much stronger dipole-dipole interactions are present.engChemical Physics LettersVolume 714, Pages 172- 177, January 20192018 Elsevier B.V. All rights reserved.info:eu-repo/semantics/openAccessMethanolAcetonitrileDynamics simulationAb initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactionsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfreponame:LOCUS Repositório Institucional da UFVinstname:Universidade Federal de Viçosa (UFV)instacron:UFVORIGINALartigo.pdfartigo.pdftexto completoapplication/pdf1710952https://locus.ufv.br//bitstream/123456789/23403/1/artigo.pdf10e7ca8fac9335fc143b52ffe013bbb0MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://locus.ufv.br//bitstream/123456789/23403/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52123456789/234032019-02-08 09:25:15.669oai:locus.ufv.br:123456789/23403Tk9URTogUExBQ0UgWU9VUiBPV04gTElDRU5TRSBIRVJFClRoaXMgc2FtcGxlIGxpY2Vuc2UgaXMgcHJvdmlkZWQgZm9yIGluZm9ybWF0aW9uYWwgcHVycG9zZXMgb25seS4KCk5PTi1FWENMVVNJVkUgRElTVFJJQlVUSU9OIExJQ0VOU0UKCkJ5IHNpZ25pbmcgYW5kIHN1Ym1pdHRpbmcgdGhpcyBsaWNlbnNlLCB5b3UgKHRoZSBhdXRob3Iocykgb3IgY29weXJpZ2h0Cm93bmVyKSBncmFudHMgdG8gRFNwYWNlIFVuaXZlcnNpdHkgKERTVSkgdGhlIG5vbi1leGNsdXNpdmUgcmlnaHQgdG8gcmVwcm9kdWNlLAp0cmFuc2xhdGUgKGFzIGRlZmluZWQgYmVsb3cpLCBhbmQvb3IgZGlzdHJpYnV0ZSB5b3VyIHN1Ym1pc3Npb24gKGluY2x1ZGluZwp0aGUgYWJzdHJhY3QpIHdvcmxkd2lkZSBpbiBwcmludCBhbmQgZWxlY3Ryb25pYyBmb3JtYXQgYW5kIGluIGFueSBtZWRpdW0sCmluY2x1ZGluZyBidXQgbm90IGxpbWl0ZWQgdG8gYXVkaW8gb3IgdmlkZW8uCgpZb3UgYWdyZWUgdGhhdCBEU1UgbWF5LCB3aXRob3V0IGNoYW5naW5nIHRoZSBjb250ZW50LCB0cmFuc2xhdGUgdGhlCnN1Ym1pc3Npb24gdG8gYW55IG1lZGl1bSBvciBmb3JtYXQgZm9yIHRoZSBwdXJwb3NlIG9mIHByZXNlcnZhdGlvbi4KCllvdSBhbHNvIGFncmVlIHRoYXQgRFNVIG1heSBrZWVwIG1vcmUgdGhhbiBvbmUgY29weSBvZiB0aGlzIHN1Ym1pc3Npb24gZm9yCnB1cnBvc2VzIG9mIHNlY3VyaXR5LCBiYWNrLXVwIGFuZCBwcmVzZXJ2YXRpb24uCgpZb3UgcmVwcmVzZW50IHRoYXQgdGhlIHN1Ym1pc3Npb24gaXMgeW91ciBvcmlnaW5hbCB3b3JrLCBhbmQgdGhhdCB5b3UgaGF2ZQp0aGUgcmlnaHQgdG8gZ3JhbnQgdGhlIHJpZ2h0cyBjb250YWluZWQgaW4gdGhpcyBsaWNlbnNlLiBZb3UgYWxzbyByZXByZXNlbnQKdGhhdCB5b3VyIHN1Ym1pc3Npb24gZG9lcyBub3QsIHRvIHRoZSBiZXN0IG9mIHlvdXIga25vd2xlZGdlLCBpbmZyaW5nZSB1cG9uCmFueW9uZSdzIGNvcHlyaWdodC4KCklmIHRoZSBzdWJtaXNzaW9uIGNvbnRhaW5zIG1hdGVyaWFsIGZvciB3aGljaCB5b3UgZG8gbm90IGhvbGQgY29weXJpZ2h0LAp5b3UgcmVwcmVzZW50IHRoYXQgeW91IGhhdmUgb2J0YWluZWQgdGhlIHVucmVzdHJpY3RlZCBwZXJtaXNzaW9uIG9mIHRoZQpjb3B5cmlnaHQgb3duZXIgdG8gZ3JhbnQgRFNVIHRoZSByaWdodHMgcmVxdWlyZWQgYnkgdGhpcyBsaWNlbnNlLCBhbmQgdGhhdApzdWNoIHRoaXJkLXBhcnR5IG93bmVkIG1hdGVyaWFsIGlzIGNsZWFybHkgaWRlbnRpZmllZCBhbmQgYWNrbm93bGVkZ2VkCndpdGhpbiB0aGUgdGV4dCBvciBjb250ZW50IG9mIHRoZSBzdWJtaXNzaW9uLgoKSUYgVEhFIFNVQk1JU1NJT04gSVMgQkFTRUQgVVBPTiBXT1JLIFRIQVQgSEFTIEJFRU4gU1BPTlNPUkVEIE9SIFNVUFBPUlRFRApCWSBBTiBBR0VOQ1kgT1IgT1JHQU5JWkFUSU9OIE9USEVSIFRIQU4gRFNVLCBZT1UgUkVQUkVTRU5UIFRIQVQgWU9VIEhBVkUKRlVMRklMTEVEIEFOWSBSSUdIVCBPRiBSRVZJRVcgT1IgT1RIRVIgT0JMSUdBVElPTlMgUkVRVUlSRUQgQlkgU1VDSApDT05UUkFDVCBPUiBBR1JFRU1FTlQuCgpEU1Ugd2lsbCBjbGVhcmx5IGlkZW50aWZ5IHlvdXIgbmFtZShzKSBhcyB0aGUgYXV0aG9yKHMpIG9yIG93bmVyKHMpIG9mIHRoZQpzdWJtaXNzaW9uLCBhbmQgd2lsbCBub3QgbWFrZSBhbnkgYWx0ZXJhdGlvbiwgb3RoZXIgdGhhbiBhcyBhbGxvd2VkIGJ5IHRoaXMKbGljZW5zZSwgdG8geW91ciBzdWJtaXNzaW9uLgo=Repositório InstitucionalPUBhttps://www.locus.ufv.br/oai/requestfabiojreis@ufv.bropendoar:21452019-02-08T12:25:15LOCUS Repositório Institucional da UFV - Universidade Federal de Viçosa (UFV)false
dc.title.en.fl_str_mv Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
title Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
spellingShingle Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
Dias, Rafael F.
Methanol
Acetonitrile
Dynamics simulation
title_short Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
title_full Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
title_fullStr Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
title_full_unstemmed Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
title_sort Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
author Dias, Rafael F.
author_facet Dias, Rafael F.
Costa, Cleidineia C. da
Manhabosco, Taise M.
Oliveira, Alan B. de
Matos, Matheus J. S.
Soares, Jaqueline S.
Batista, Ronaldo J. C.
author_role author
author2 Costa, Cleidineia C. da
Manhabosco, Taise M.
Oliveira, Alan B. de
Matos, Matheus J. S.
Soares, Jaqueline S.
Batista, Ronaldo J. C.
author2_role author
author
author
author
author
author
dc.contributor.author.fl_str_mv Dias, Rafael F.
Costa, Cleidineia C. da
Manhabosco, Taise M.
Oliveira, Alan B. de
Matos, Matheus J. S.
Soares, Jaqueline S.
Batista, Ronaldo J. C.
dc.subject.pt-BR.fl_str_mv Methanol
Acetonitrile
Dynamics simulation
topic Methanol
Acetonitrile
Dynamics simulation
description We employed PBE and BLYP semi-local functionals and the van der Waals density functional of Dion et al. (2004) (vdW-DF) to investigate structural properties of liquid acetonitrile and methanol. Among those functionals the vdW-DF is the only one that correctly predicts energy minima in inter-molecular interactions between acetonitrile molecules. We found that van der Waals interactions have a negligible effect on H-bonds in methanol chains. However, it significantly increases chain packing resulting in a more dense liquid in comparison to the other two functionals. The overall trend is that the vdW-DF tends to overestimate density and bulk modulus, meanwhile the semi-local functionals tend to underestimate density. Thus, van der Waals interactions play an important role in the properties of liquids in which much stronger dipole-dipole interactions are present.
publishDate 2019
dc.date.accessioned.fl_str_mv 2019-02-08T10:36:20Z
dc.date.available.fl_str_mv 2019-02-08T10:36:20Z
dc.date.issued.fl_str_mv 2019-01-16
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://doi.org/10.1016/j.cplett.2018.10.085
http://www.locus.ufv.br/handle/123456789/23403
dc.identifier.issn.none.fl_str_mv 00092614
identifier_str_mv 00092614
url https://doi.org/10.1016/j.cplett.2018.10.085
http://www.locus.ufv.br/handle/123456789/23403
dc.language.iso.fl_str_mv eng
language eng
dc.relation.ispartofseries.pt-BR.fl_str_mv Volume 714, Pages 172- 177, January 2019
dc.rights.driver.fl_str_mv 2018 Elsevier B.V. All rights reserved.
info:eu-repo/semantics/openAccess
rights_invalid_str_mv 2018 Elsevier B.V. All rights reserved.
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Chemical Physics Letters
publisher.none.fl_str_mv Chemical Physics Letters
dc.source.none.fl_str_mv reponame:LOCUS Repositório Institucional da UFV
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str LOCUS Repositório Institucional da UFV
collection LOCUS Repositório Institucional da UFV
bitstream.url.fl_str_mv https://locus.ufv.br//bitstream/123456789/23403/1/artigo.pdf
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repository.name.fl_str_mv LOCUS Repositório Institucional da UFV - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv fabiojreis@ufv.br
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