Investigation on volumetric properties of 1-butyl-3-methylimidazolium hexafluorophosphate ionic liquid, acetonitrile, and their mixture using molecular dynamics simulation

Abstract

Molecular dynamics simulation is an appropriate method for microscpoic modeling of materials and is widely used in several fields of science and technology. Experimental measurement of thermodynamic properties of many materials is not economic due to time consuming and high cost of instruments. Using simulation methods such as molecular dynamics, thermodynamic properties of these materials can be computed and compared with experimental data. One of the important arguments in molecular dynamics simulation is application of appropriate combination ruls for dissimilar pair interactions. In this study, volumetric properties of 1-butyl-3-methylimidazolium hexafluorophosphate inonic liquid, acetonitrile, and their mixture are studied by molecular dynamics simulation and using three different combination rules for dissimilar pair interactions. Then the results are compared with experimental data inorder to evaluate validity of the applied combination rules.

Keywords

• ionic liquid
• 1-butyl-3-methylimidazolium hexafluorophosphate
• acetonitrile
• combination rules
• molecular dynamics