纳米水流控制器的分子动力学模拟  

Molecular Dynamics Simulation of Nano Water Flow Controller

作　　者：陆思瀛 刘亮[1] 刘韵佳[1] LU Si-ying;LIU Liang;LIU Yun-jia(School of Mechanical Engineering and Automation,Shanghai University,Shanghai 200444;Shanghai Electric Wind Power Group Co.,Ltd.,Shanghai 200233)

机构地区：[1]上海大学机械工程与自动化学院,上海200444 [2]上海电气风电集团有限公司,上海200233

出　　处：《软件》2020年第5期100-104,共5页Software

摘　　要：纳米水流控制器可用于调整生物膜两侧的渗透压,同时在生物大分子以及纳米颗粒的输送方面也有着重要的应用价值。本文中所提出的纳米控制器由石墨烯和两节不同直径的单壁碳纳米管(SWCNT)形成的组合结构,并将由不同管径组合成的碳纳米管作为生物大分子以及纳米颗粒的通道。通过改变非均匀电场的场强实现对纳米尺度下受限空间水流的控制,利用水流的水分子偶极方向的变化驱动碳纳米管内的输送颗粒。本文通过构造垂直于碳纳米管轴径方向的非均匀电场作用于纳米水流控制器,并利用分子动力学模拟的方法对不同斜率梯度电场下的纳米水流控制器进行研究分析。The nano water flow controller can be used to adjust the osmotic pressure on both sides of the biofilm,and also has important application value in the transportation of biological macromolecules and nanoparticles.In this paper,we propose a nano-controller composed of a combination of graphene and two single-walled carbon nanotubes(SWCNTs)of different diameters,and combine carbon nanotubes composed of different diameters as biomacromolecules and nanoparticles aisle.The flow intensity of the confined space at the nanometer scale is controlled by changing the field strength of the non-uniform electric field.The transporting particles in the carbon nanotube are driven by the change of the dipole direction of the water molecule.In this paper,a non-uniform electric field perpendicular to the axial direction of carbon nanotubes is applied to the nano water flow controller,and the nano water flow controller under different slope gradient electric fields is studied and analyzed by molecular dynamics simulation.

关 键 词：水溶液 纳米水流控制器 梯度电场 分子动力学 

分 类 号：TP271.3[自动化与计算机技术—检测技术与自动化装置]