Nuno Micaêlo, PhD
Molecular dynamics simulations of biomolecular systems
 
 
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Home arrow Articles arrow Parameterization of 1-Butyl-3-Methylimidazolium Hexafluorophosphate/Nitrate Ionic Liquids
Parameterization of 1-Butyl-3-Methylimidazolium Hexafluorophosphate/Nitrate Ionic Liquids PDF Print E-mail
Micaelo, N.M., Baptista, A.M., Soares, C.M. (2007) "Parameterization of 1-Butyl-3-Methylimidazolium Hexafluorophosphate/Nitrate Ionic Liquid for the GROMOS force field", J.Phys.Chem.B, 110, 14444-14451

A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO3]) is developed in the framework of the GROMOS96 43A11 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, 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.

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