Thermodynamic, structural and dynamic properties of ionic liquids [C₄mim][CF₃COO], [C₄mim][Br] in the condensed phase, using molecular simulations.

ABSTRACT: In this work a series of thermodynamic, structural, and dynamical properties for the 1-butyl-3-methylimidazolium trifluoroacetate ([C₄mim][CF₃COO]) and 1-butyl-3-methylimidazolium bromide, ([C₄mim][Br]) ionic liquids (ILs) were calculated using Non-polarizable Force Fields (FF), parameterized using a methodology developed previously within the research group, for condensed phase applications. Properties such as the Vapor-Liquid Equilibrium (VLE) curve, critical points (ρ _c, T _c), Radial, Spatial and Combined Distribution Functions and self-diffusion coefficients were calculated using Equilibrium Molecular Dynamics simulations (EMD); other properties such as shear viscosities and thermal conductivities were calculated usin

SUBMITTER: Sanchez-Badillo J 

PROVIDER: S-EPMC9063925 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature