Evaluation of Solubility Parameters Using MD

For water, octane, benzene, ethanol, and methanol, solubility parameters (SP values) were evaluated from Full-Atomistic Molecular Dynamics (FAMD) results. Cohesive energy was calculated from the potential energy difference between isolated molecules in pseudo-vacuum and bulk states, and SP values were estimated using J-OCTA’s DPD modeler function. Good agreement was obtained for both density and SP values.