title: Systematic procedure to parametrize force fields for molecular fluids.
abstract: A new strategy to develop force fields for molecular fluids is presented. The intermolecular parameters are fitted to reproduce experimental values of target properties at ambient conditions and also the critical temperature. The partial charges are chosen to match the dielectric constant. The Lennard-Jones parameters, εii and σii, are fitted to reproduce the surface tension at the vapor-liquid interface and the liquid density, respectively. The choice of those properties allows obtaining systematically the final parameters using a small number of simulations. It is shown that the use of surface tension as a target property is better than the choice of heat of vaporization. The method is applied to molecules, from all atoms to a coarse-grained level, such as pyridine, dichloromethane, methanol, and 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF4) at different temperatures and pressures. The heat of vaporization, radial distribution functions, and self-diffusion coeficient are also calculated.
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa , Av. San Rafael Atlixco 186, Col. Vicentina, 09340, México Distrito Federal, México.
authors.forename: Frank José
authors.initials: FJ
authors.lastname: Salas
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa , Av. San Rafael Atlixco 186, Col. Vicentina, 09340, México Distrito Federal, México.
authors.forename: G Arlette
authors.initials: GA
authors.lastname: Méndez-Maldonado
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa , Av. San Rafael Atlixco 186, Col. Vicentina, 09340, México Distrito Federal, México.
authors.forename: Edgar
authors.initials: E
authors.lastname: Núñez-Rojas
authors.affiliation: Colegio de Ciencia y Tecnología, Universidad Autónoma de la Ciudad de México , Fray Servando Teresa de Mier 99, 06080, México Distrito Federal, México.
authors.forename: Gabriel Eloy
authors.initials: GE
authors.lastname: Aguilar-Pineda
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México , 04510, México Distrito Federal, México.
authors.forename: Hector
authors.initials: H
authors.lastname: Domínguez
authors.affiliation: Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa , Av. San Rafael Atlixco 186, Col. Vicentina, 09340, México Distrito Federal, México.
authors.forename: José
authors.initials: J
authors.lastname: Alejandre