Molecular Simulation and Modeling of Supercritical Water and Aqueous Solutions

Most biochemical and Industrial processes occur in solution, making It crucial to be able to understand solvatlon effects on solubility and chemical reactivity [1, 2]. Numerous recent developments have resulted In an Increased Interest in supercritical water (SCW) and aqueous solutions [3–5]. In particular, supercritical water Is generating Interest as an environmentally-benign solvent for a variety of chemical processes and technological applications Including selective -synthesis [6], coal conversion [7], deuteration of simple organic compounds [8], and conversion of organic waste to light feedstock [9], where water participates as a solvent, a catalyst, and a reactant. Perhaps the most promising application In this area Is the destructive oxidation of biochemical and pharmacological hazardous wastes, known as the supercritical water oxidation (SCWO) process [10-14].