Supercritical Methanol and Ethanol Solubility Estimation by Using Molecular Dynamics Simulation

Abstract Solubility plays a crucial role in arranging extraction operations. Among solvents, supercritical methanol and ethanol have distinct extraction applications; thus, investigating their solubility parameters is crucial. This study investigates the solubility parameters of supercritical methanol and ethanol using molecular dynamics simulation at variable temperatures and pressures. The predicted solubility parameters for the solvents match the theoretical data. In this case, the root mean square error values for supercritical methanol and sub‐/supercritical ethanol were 0.6934 and 1.0643, respectively. To realize the electrostatic and van der Waals interactions, the Ewald and atom‐based summation methods were used, respectively. Also, this study shows that improving the density linearly enhances the solubility.