Abstract: As an effective and complex chemical reaction field, cold atmospheric plasma (CAP) has been extensively studied and applied in biotechnology, medical science, environmental protection, materials science, and so on. Since aqueous solution is usually used as the reaction media among numerous applications of the CAPs, the understandings of the interaction mechanism between the CAP and aqueous solution is of great importance. However, due to the big complexity of CAP-solution interaction processes, the present experimental methods are still quite difficult to comprehensively reveal the action mechanisms. Numerical simulation has thus been employed widely in the CAP field and become one of important methods to investigate the interaction mechanisms of CAP with solution. In this review, we focus on the simulation methods used for exploring the interaction mechanisms between the CAP and aqueous solution, including fluid dynamics modelling and molecular dynamics simulation. For the fluid dynamics modelling, this review gives a detailed description of the features of the global, one- and two-dimensional models and their applications in analysis of the interactions of the dielectric barrier discharge (DBD) and plasmas jets with aqueous solution. On the other hand, the interaction process between reactive oxygen species (ROS) and biomolecules in aqueous solution by employing the molecular dynamics simulation method based on reactive force field is also reviewed. The advantages and disadvantages of fluid dynamics modelling and molecular dynamics simulation are then compared, and a brief discussion on the urgent problems as well as the perspectives of the future development in this field has been also described.

Key words: cold atmospheric pressure plasma, aqueous solution, fluid dynamics model, molecular dynamics simulation, mutation, cold atmospheric pressure plasma, aqueous solution, fluid dynamics model, molecular dynamics simulation, mutation

摘要： 作为一种新型高效多样的化学反应场,近年来大气压冷等离子体(cold atmospheric plasma,CAP)在生物、医学、环保、材料等领域的研究和应用日益广泛。由于这些领域的应用大多涉及以水溶液为介质的反应体系,因此,深入认识和理解CAP与水溶液的相互作用机制具有重要的理论意义和实用价值。然而CAP与水溶液的反应过程高度复杂,现有实验检测手段难以全面揭示其作用机制,而近年计算模拟在CAP领域的研究获得了长足发展,并成为研究CAP与溶液相互作用机制的重要手段之一。本文重点综述了近几年流体力学模拟和分子动力学模拟在CAP与水溶液相互作用机制研究中的应用。在流体力学模拟方面,本文详细介绍了近几年发展的二维模型、一维模型和Global模型的特点以及这些模型在介质阻挡放电(dielectric barrier discharge,DBD)和等离子体射流与水溶液相互作用研究中的应用,以揭示等离子体作用于水溶液后的反应过程;在分子动力学模拟方面,本文详细介绍了将基于反应性力场(reactive force field)的分子动力学模拟用于含氧活性粒子(reactive oxygen species,ROS)与水溶液中生物分子相互作用机制研究中的应用。在此基础上,本文进一步分析和比较了流体力学模型和分子动力学模拟的特点,并展望了在CAP与水溶液相互作用机制研究中亟待解决的问题和未来这一领域研究工作的发展方向。

关键词: 大气压冷等离子体, 水溶液, 流体力学模拟, 分子动力学模拟, 突变, 大气压冷等离子体, 水溶液, 流体力学模拟, 分子动力学模拟, 突变