title: The general AMBER force field (GAFF) can accurately predict thermodynamic and transport properties of many ionic liquids.
abstract: We have applied molecular dynamics to calculate thermodynamic and transport properties of a set of 19 room-temperature ionic liquids. Since accurately simulating the thermophysical properties of solvents strongly depends upon the force field of choice, we tested the accuracy of the general AMBER force field, without refinement, for the case of ionic liquids. Electrostatic point charges were developed using ab initio calculations and a charge scaling factor of 0.8 to more accurately predict dynamic properties. The density, heat capacity, molar enthalpy of vaporization, self-diffusivity, and shear viscosity of the ionic liquids were computed and compared to experimentally available data, and good agreement across a wide range of cation and anion types was observed. Results show that, for a wide range of ionic liquids, the general AMBER force field, with no tuning of parameters, can reproduce a variety of thermodynamic and transport properties with similar accuracy to that of other published, often IL-specific, force fields.
authors: Department of Chemical Engineering, University of Washington, Seattle, Washington 98105, United States.
authors: K G
authors: KG
authors: Sprenger
authors: Department of Chemical Engineering, University of Washington, Seattle, Washington 98105, United States.
authors: Vance W
authors: VW
authors: Jaeger
authors: Department of Chemical Engineering, University of Washington, Seattle, Washington 98105, United States.
authors: Jim
authors: J
authors: Pfaendtner