低温等离子体降解VOCs分子动力学模拟的研究进展

Research Progress in Molecular Dynamics Simulation of VOCs Degradation by Non-thermal Plasma

低温等离子体(Non-thermal Plasma,NTP)技术处理挥发性有机污染物具有结构简单、反应条件温和、处理费用少等优点,但是单纯的实验研究对反应机理、活性物质难以进行细节研究。随着计算机技术的发展,分子模拟已经成为一种高效、快速的研究手段,尤其是在直接测量成本高昂或难以实施的情况下,可以对实验研究进行不可或缺的补充。文章基于大量文献对分子模拟方法和模型进行了调查研究,综述了近三十年来分子模拟在NTP降解气体污染物中的研究进展,对反应机理和反应模型按时间顺序进行梳理,并希望模拟技术朝着多污染物、多维度、多技术结合的方向发展。

Non-Thermal Plasma(NTP)technology was proved to have the advantages of simple structure,mild reaction conditions,and low treatment costs for the treatment of volatile organic pollutants.However,experimental studies were difficult to conduct detailed investigations on reaction mechanism and active substance.Since the development of computer technology,molecular simulation had become an efficient and rapid research method,especially as an indispensable supplement to experimental research in cases where direct measurement is costly or difficult to implement.Based on literature review,this paper investigated methods and models of molecular simulation,and summarized the research progress of molecular simulation in the NTP degradation of gas pollutants over the past 30 years.The reaction mechanism and reaction model were sorted out in chronological order,and it is hoped that simulation technology will develop towards the direction of multi-pollutants,multi-dimensions,and multi-technology integration.