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.

中文翻译：

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超临界水系统中的分子动力学模拟研究

超临界水（SCW）是绿色溶剂。超临界流体已在SCW气化，生物燃料生产，SCW水热转化，有机废物处理和利用，纳米技术等许多领域中得到越来越多的关注和研究。由于严峻的环境和在超临界水中的快速反应，因此很难实验研究人员将各种基本反应步骤从中间体和产物分布中分离出来。从这个角度来看，基于量子化学的分子动力学（MD）模拟是研究和探索复杂分子系统的有效工具。近年来，分子模拟和量子化学计算已变得强大起来，可以说明复杂系统的可能内部机制。然而，现在，没有关于SCW系统的MD仿真研究概述的文献。因此，本文概述了SCW在各种系统中应用的MD仿真研究。在当前的审查中，我们探索了不同的研究领域。即，总结了MD模拟在研究SCW，SCW的热解/气化系统，SCW的溶解系统和氧化系统的性质方面的应用。并讨论了不同系统中的相应问题。此外，还讨论了MD仿真研究的进展和存在的问题。最后，概述了未来研究的可能方向。预期这项工作将为涉及SCW的系统的进一步理论和分子模拟研究提供参考。