A Molecular Dynamics Simulation Probe of the Solubility Parameters of SupercriticalWater and Methanol

摘要

Solubility parameters of supercritical water and methanol were probed by using molecular dynamics simulation. The computed solubility parameters agree well with the theoretical values for different temperatures and pressures within the supercritical region. The results show that the solubility parameter decreases with increasing temperature and increases with increasing the pressure. The polarity of the system increases at higher temperatures; therefore, the degree of molecular aggregation increases. Raising the pressure of the system reduces the degree of aggregation between molecules and increases the solubility parameter of the system.