Systematic Procedure To Parametrize Force Fields for Molecular Fluids

• Published in: Journal of chemical theory and computation 2015-02, Vol.11 (2), p.683-693
• Main Authors: Salas, Frank José, Méndez-Maldonado, G. Arlette, Núñez-Rojas, Edgar, Aguilar-Pineda, Gabriel Eloy, Domínguez, Hector, Alejandre, José
• Format: Article
• Language: English
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct500853q

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, ε ii and σ ii , 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.