Predicting the Solvent Properties of Supercritical Water by Integrating Solubility Parameter Theory and Molecular Force Fields (Advanced Chemical Engineering 1/2026)

Key Points

• This research aims to predict the solvent properties of supercritical water by combining solubility parameter theory and molecular force fields.
• Integration of solubility parameter theory with molecular force field simulations.
• Analysis of the tuneable solvent power in different states of supercritical water.
• Energy decomposition framework to understand interactions.
• Demonstrated distinct solvent behaviors in polar and nonpolar contexts.
• Identified key energy bands linking microscopic interactions to application potentials.
• Provided insights into optimizing chemical processes with supercritical water.

Abstract