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dc.contributor.authorResende, Rafael Fanni Dias-
dc.contributor.authorCosta, Cleidinéia Cavalcante da-
dc.contributor.authorManhabosco, Taíse Matte-
dc.contributor.authorOliveira, Alan Barros de-
dc.contributor.authorMatos, Matheus Josué de Souza-
dc.contributor.authorSoares, Jaqueline dos Santos-
dc.contributor.authorBatista, Ronaldo Junio Campos-
dc.identifier.citationRESENDE, 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: <>. Acesso em: 19 mar. 2019.pt_BR
dc.description.abstractWe 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.titleAb initio molecular dynamics simulation of methanol and acetonitrile : the effect of van der Waals interactions.pt_BR
dc.typeArtigo publicado em periodicopt_BR
Appears in Collections:DEFIS - Artigos publicados em periódicos

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