Systematic procedure to parametrize force fields for molecular fluids.
作者： Frank José Salas , G. Arlette Méndez-Maldonado , Edgar Núñez-Rojas , Gabriel Eloy Aguilar-Pineda , Hector Domínguez
DOI: 10.1021/CT500853Q
关键词:
摘要: A new strategy to develop force fields for molecular fluids is presented. The intermolecular parameters are fitted reproduce experimental values of target properties at ambient conditions and also the critical temperature. partial charges chosen match dielectric constant. Lennard-Jones parameters, eii σii, surface tension vapor–liquid interface liquid density, respectively. choice those allows obtaining systematically final using a small number simulations. It shown that use as property better than heat vaporization. method applied molecules, from all atoms coarse-grained level, such pyridine, dichloromethane, methanol, 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF4) different temperatures pressures. vaporization, radial distribution functions, self-diffusion coeficient calculated.
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