Resende, Rafael Fanni DiasCosta, Cleidinéia Cavalcante daManhabosco, Taíse MatteOliveira, Alan Barros deMatos, Matheus Josué de SouzaSoares, Jaqueline dos SantosBatista, Ronaldo Junio Campos2019-06-072019-06-072019RESENDE, 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. 2019.0009-2614http://www.repositorio.ufop.br/handle/123456789/11476We 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-USrestritoArtigo publicado em periodicohttps://www.sciencedirect.com/science/article/pii/S0009261418309096https://doi.org/10.1016/j.cplett.2018.10.085