Molecular-level insights into chemical reactions in high-temperature water

摘要

We conducted molecular modeling and simulation studies of several model systems to elucidate the role of water in elementary reactions in high-temperature water (HTW). These computational studies, which were motivated by intriguing experimental observations, revealed that water could influence the reaction kinetics and equilibrium in different ways. Water can catalyze a reaction by stabilizing its transition state and facilitating the formation and cleavage of bonds. Water can affect the reaction kinetics and equilibrium through differential solvation of reactants, products, and transition states. Besides these molecular-level interactions, the bulk properties of water also play a role in the density dependence of reaction rate.