Dias, Rafael F.Costa, Cleidineia C. daManhabosco, Taise M.Oliveira, Alan B. deMatos, Matheus J. S.Soares, Jaqueline S.Batista, Ronaldo J. C.2019-02-082019-02-082019-01-1600092614https://doi.org/10.1016/j.cplett.2018.10.085http://www.locus.ufv.br/handle/123456789/23403We 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.pdfeng2018 Elsevier B.V. All rights reserved.MethanolAcetonitrileDynamics simulationArtigo