Phase Equilibria and Thermodynamics

Supercritical fluids occupy a state of matter beyond a substance's critical temperature and pressure, where the boundary between liquid and gas disappears and physical properties become unusually tunable—making them powerful solvents for extracting bioactive compounds, synthesizing polymers, and generating nanoparticles with precise size distributions. Accurately predicting how these fluids behave requires thermodynamic frameworks such as the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) equation of state, which models molecular interactions well enough to anticipate phase equilibria without exhaustive experimentation. Researchers are actively refining these models using Monte Carlo simulations and validating them against experimental data to improve reliability for complex, multicomponent pharmaceutical and food systems. A central open challenge is extending predictive accuracy to mixtures involving large biomolecules and polymers, where current equations of state still struggle to capture the full range of intermolecular forces at play.

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Keywords

Supercritical FluidsExtractionEquation of StateThermodynamic PropertiesMonte Carlo SimulationPerturbed-Chain SAFT