流体在纳米通道中流动分子动力学研究进展

Study Progress of Liquid Flow in Nanochannel Using Molecular Dynamics

分子动力学方法及分子动力学和计算流体力学混合的模拟方法是研究纳米通道中流体流动的重要手段。简要分析了纳米通道中流体流动的各种新特性及其出现的原因;针对不同流体模型的建立、不同流动过程的实现、不同模拟方法的使用和相近模拟过程结果的比较四个方面,介绍了应用分子动力学方法或混合方法模拟流体在纳米管道中流动的研究现状;最后从作用势函数、计算简化和模拟软件角度展望了分子动力学模拟技术的发展趋势,并从模拟方法、流体模型、热边界和势函数角度总结了分子动力学方法在模拟纳米通道中流体流动方面的改进趋势。

Molecular dynamics （MD） method and the hybrid simulation method combined with molecular dynamics and computational fluid mechanics are important ways to research the liquid flow in the nanochannel. Various new theological features of the liquid flow in the nanochannel and the reasons of such new theological features are analyzed briefly. According to the modeling of different fluid models, implementation of different flow processes, using of different simula- tion methods and results comparisons of the similar simulations, the research status that the nanoscale liquid flow in the nanochannel are simulated by the MD method and the hybrid method are introduced. At last, the development tendencies of the MD simulation technology are pros- pected from perspectives of the potential function, calculation simplify and simulation software, and the improvement tendencies of the MD method in simulating liquid flow in the nanochannel are summarized from the perspectives of simulation method, fluid model, thermal boundary and potential function.