2011/08/18 by Vitaly V. Chaban, Oleg V. Prezhdo, Chaban, Vitaly V. +1
Chemical Engineering · Chemistry · #Analytical Chemistry and Sensors #FOS: Physical sciences #Inorganic and Organometallic Chemistry #Ionic liquids properties and applications #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1108.3607
openalex publication_date 2011/08/18 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Recently, we introduced a new force field (FF) to simulate transport properties of imidazolium-based room-temperature ionic liquids (RTILs) using a solid physical background. In the present work, we apply this FF to derive thermodynamic, structure, and transport properties of the mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate, [BMIM][BF4], and acetonitrile (ACN) over the whole composition range. Three approaches to derive a force field are formulated based on different treatments of the ion-ion and ion-molecule Coulomb interactions using unit-charge, scaled-charge and floating-charge approaches. The simulation results are justified with the help of experimental data on specific density and shear viscosity for these mixtures. We find that a phenomenological account (particularly, simple scaled-charge model) of electronic polarization leads to the best-performing model. Remarkably, its validity does not depend on the molar fraction of [BMIM][BF4] in the mixture. The derived FF is so far the first molecular model which is able to simulate all transport properties of the mixtures, comprising RTIL and ACN, fully realistically.