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https://locus.ufv.br//handle/123456789/23403
Tipo: | Artigo |
Título: | Ab initio molecular dynamics simulation of methanol and acetonitrile: the effect of van der Waals interactions |
Autor(es): | 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. |
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. |
Palavras-chave: | Methanol Acetonitrile Dynamics simulation |
Editor: | Chemical Physics Letters |
Tipo de Acesso: | 2018 Elsevier B.V. All rights reserved. |
URI: | https://doi.org/10.1016/j.cplett.2018.10.085 http://www.locus.ufv.br/handle/123456789/23403 |
Data do documento: | 16-Jan-2019 |
Aparece nas coleções: | Artigos |
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Arquivo | Descrição | Tamanho | Formato | |
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artigo.pdf Until 2100-12-31 | texto completo | 1,67 MB | Adobe PDF | Visualizar/Abrir ACESSO RESTRITO |
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