title: Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field.
abstract: A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF(6)]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO(3)]) is developed in the framework of the GROMOS96 43A1(1) force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298-363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/spatial distributions, pi interaction, gauche/trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.
authors.affiliation: Instituto de Tecnologia Química e Biológica, Universidade Nova de Lisboa, Av. da República, Apartado 127, 2781-901 Oeiras, Portugal.
authors.forename: Nuno M
authors.initials: NM
authors.lastname: Micaelo
authors.forename: António M
authors.initials: AM
authors.lastname: Baptista
authors.forename: Claudio M
authors.initials: CM
authors.lastname: Soares
mesh_terms: D003198:Computer Simulation; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D013696:Temperature
chemical_list: C412621:1-butyl-3-methylimidazolium hexafluorophosphate; C522540:1-butyl-3-methylimidazolium nitrate; D007093:Imidazoles; D052578:Ionic Liquids