Year: 2024
Type: article
Abstract: In this study, the molecular structure models of four ionic liquids were created, the reverse nonequilibrium molecular dynamics simulation (RNEMD) approach was used to predict their densities and viscosities, and their thermal conductivity was simulated using the non-equilibrium molecular dynamic simulation method (NEMD). The calculated results of ionic liquid densities were compared with the data in the literature; most of the variances are around 2.5%, and the maximum relative deviation was less than 6.27%; viscosity values were compared with the experimental data, with a maximum relative deviation of -8.96% and a minimum relative deviation of -2.72%. The simulated thermal conductivity has a good linear relationship with respect to temperature and pressure, which is in good agreement. This study provides a reference for molecular dynamics simulation to measure the physical properties of ionic liquids, which is important for the development of ionic liquids.
Authors: Jing Fan, Yuting Pan, Zhiqiang Gao, Hongwei Qu
Institution: Northeast Electric Power University
Language: English
Subfield: Catalysis
Field: Chemical Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,296
Award: G559689434
OpenAlex ID: W4403545640