ReaxFF molecular dynamics for pollution degradation and resourcization in the supercritical water system

Abstract

ReaxFF method has both reasonable accuracy and competitive computational efficiency, which is conducive to simulating complex reaction processes. Considering that supercritical water technology is effective in pollution degradation and resourcization, we have introduced ReaxFF method to pollutants treatment with SCW technology to identify the reaction mechanism, which makes up for the difficulty in experimental measurement under complex supercritical conditions. Based on this, significant efforts have been made to identify the reaction mechanism and dynamic process in various wastewater degradation and coal gasification. Supercritical water, coupled with added oxidants and catalysts play a vital role in promoting pollutant degradation and fuel gas production. The challenges for the development of theoretical methods and the revelation of accurate mechanisms are proposed, aiming to provide scientific support for optimizing the reaction process and reactor design.