Use este identificador para citar ou linkar para este item:
http://www.repositorio.ufop.br/jspui/handle/123456789/11476
Registro completo de metadados
Campo Dublin Core | Valor | Idioma |
---|---|---|
dc.contributor.author | Resende, Rafael Fanni Dias | - |
dc.contributor.author | Costa, Cleidinéia Cavalcante da | - |
dc.contributor.author | Manhabosco, Taíse Matte | - |
dc.contributor.author | Oliveira, Alan Barros de | - |
dc.contributor.author | Matos, Matheus Josué de Souza | - |
dc.contributor.author | Soares, Jaqueline dos Santos | - |
dc.contributor.author | Batista, Ronaldo Junio Campos | - |
dc.date.accessioned | 2019-06-07T14:37:48Z | - |
dc.date.available | 2019-06-07T14:37:48Z | - |
dc.date.issued | 2019 | - |
dc.identifier.citation | RESENDE, R. F. D. et al. Ab initio molecular dynamics simulation of methanol and acetonitrile : the effect of van der Waals interactions. Chemical Physics Letters, v. 714, p. 172-177, jan. 2018. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0009261418309096>. Acesso em: 19 mar. 2019. | pt_BR |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://www.repositorio.ufop.br/handle/123456789/11476 | - |
dc.description.abstract | 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. | pt_BR |
dc.language.iso | en_US | pt_BR |
dc.rights | restrito | pt_BR |
dc.title | Ab initio molecular dynamics simulation of methanol and acetonitrile : the effect of van der Waals interactions. | pt_BR |
dc.type | Artigo publicado em periodico | pt_BR |
dc.identifier.uri2 | https://www.sciencedirect.com/science/article/pii/S0009261418309096 | pt_BR |
dc.identifier.doi | https://doi.org/10.1016/j.cplett.2018.10.085 | pt_BR |
Aparece nas coleções: | DEFIS - Artigos publicados em periódicos |
Arquivos associados a este item:
Arquivo | Descrição | Tamanho | Formato | |
---|---|---|---|---|
ARTIGO_AbInitioMolecular.pdf Restricted Access | 1,67 MB | Adobe PDF | Visualizar/Abrir |
Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.