Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions
dc.contributor.author | Dias, Rafael F. | |
dc.contributor.author | Costa, Cleidineia C. da | |
dc.contributor.author | Manhabosco, Taise M. | |
dc.contributor.author | Oliveira, Alan B. de | |
dc.contributor.author | Matos, Matheus J. S. | |
dc.contributor.author | Soares, Jaqueline S. | |
dc.contributor.author | Batista, Ronaldo J. C. | |
dc.date.accessioned | 2019-02-08T10:36:20Z | |
dc.date.available | 2019-02-08T10:36:20Z | |
dc.date.issued | 2019-01-16 | |
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. | en |
dc.format | pt-BR | |
dc.identifier.issn | 00092614 | |
dc.identifier.uri | https://doi.org/10.1016/j.cplett.2018.10.085 | |
dc.identifier.uri | http://www.locus.ufv.br/handle/123456789/23403 | |
dc.language.iso | eng | pt-BR |
dc.publisher | Chemical Physics Letters | pt-BR |
dc.relation.ispartofseries | Volume 714, Pages 172- 177, January 2019 | pt-BR |
dc.rights | 2018 Elsevier B.V. All rights reserved. | pt-BR |
dc.subject | Methanol | pt-BR |
dc.subject | Acetonitrile | pt-BR |
dc.subject | Dynamics simulation | pt-BR |
dc.title | Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions | en |
dc.type | Artigo | pt-BR |
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