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

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Autor(es): dc.creatorResende, Rafael Fanni Dias-
Autor(es): dc.creatorCosta, Cleidinéia Cavalcante da-
Autor(es): dc.creatorManhabosco, Taíse Matte-
Autor(es): dc.creatorOliveira, Alan Barros de-
Autor(es): dc.creatorMatos, Matheus Josué de Souza-
Autor(es): dc.creatorSoares, Jaqueline dos Santos-
Autor(es): dc.creatorBatista, Ronaldo Junio Campos-
Data de aceite: dc.date.accessioned2025-08-21T15:25:21Z-
Data de disponibilização: dc.date.available2025-08-21T15:25:21Z-
Data de envio: dc.date.issued2019-06-07-
Data de envio: dc.date.issued2019-06-07-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttp://www.repositorio.ufop.br/handle/123456789/11476-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0009261418309096-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.cplett.2018.10.085-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1014136-
Descrição: dc.descriptionWe 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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Idioma: dc.languageen-
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Título: dc.titleAb initio molecular dynamics simulation of methanol and acetonitrile : the effect of van der Waals interactions.-
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