A new method based on binary mixture concept for prediction of ionic liquids critical properties using molecular dynamics simulation.

ABSTRACT: All substances exhibit complex behavior near their critical points, where even slight variations in temperature and pressure can lead to significant changes in density, heat capacity, and compressibility. This rapid variation results in a loss of surface energy and maximizes the compressibility and heat capacity of fluids at the critical point. This study employed molecular dynamics (MD) simulations based on the binary mixture concept to predict the critical properties of ionic liquids (ILs) that are difficult to measure experimentally. Initially, to validate this method, we investigated the variations in heat capacity and density of pure water, pure ethanol, and their mixture across different temperatures and pressures, specifically at phase transition, critical, and supercritical points.

SUBMITTER: Mohebbi A 

PROVIDER: S-EPMC11880363 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature