Molecular dynamics simulation study used in systems with supercritical water

Abstract

Abstract Supercritical water (SCW) is a green solvent. The supercritical fluids have been increasingly concerned and studied in many areas such as SCW gasification, biofuel production, SCW hydrothermal conversion, organic wastes treatment and utilization, nanotechnology, etc. Because of the severe circumstances and rapid reactions in supercritical water, it is difficult for experimental researchers to disentangle various fundamental reaction steps from the intermediate and product distributions. From this perspective, molecular dynamics (MD) simulation based on quantum chemistry is an efficient tool for studying and exploring complex molecular systems. In recent years, molecular simulations and quantum chemical calculations have become powerful for illustrating the possible internal mechanism of a complex system. However, now there is no literature about the overview of MD simulation study of the system with SCW. Therefore, in this paper, an overview of MD simulation investigation applied in various systems with SCW is presented. In the current review we explore diverse research areas. Namely, the applications of MD simulation on investigating the properties of SCW, pyrolysis/gasification systems with SCW, dissolution systems and oxidation systems with SCW were summarized. And the corresponding problems in diverse systems were discussed. Furthermore, the advances and problems in MD simulation study were also discussed. Finally, possible directions for future research were outlined. This work is expected to be one reference for the further theoretical and molecular simulation investigations of systems involving SCW.