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http://www.repositorio.ufop.br/jspui/handle/123456789/11476
Title: | Ab initio molecular dynamics simulation of methanol and acetonitrile : the effect of van der Waals interactions. |
Authors: | Resende, Rafael Fanni Dias Costa, Cleidinéia Cavalcante da Manhabosco, Taíse Matte Oliveira, Alan Barros de Matos, Matheus Josué de Souza Soares, Jaqueline dos Santos Batista, Ronaldo Junio Campos |
Issue Date: | 2019 |
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. |
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. |
URI: | http://www.repositorio.ufop.br/handle/123456789/11476 |
metadata.dc.identifier.uri2: | https://www.sciencedirect.com/science/article/pii/S0009261418309096 |
metadata.dc.identifier.doi: | https://doi.org/10.1016/j.cplett.2018.10.085 |
ISSN: | 0009-2614 |
Appears in Collections: | DEFIS - Artigos publicados em periódicos |
Files in This Item:
File | Description | Size | Format | |
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ARTIGO_AbInitioMolecular.pdf Restricted Access | 1,67 MB | Adobe PDF | View/Open |
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