液晶缺陷及纳米通道流的分子动力学模拟计算数学专业论文.docxVIP

AbstractWith Abstract With the rise of nano technology,modeling and calculation of the micro nano flow have become a hot issues in recent years．The related phenomena and problems of mi— cro nano flow are very rich，interesting and widely used．The proposed various models of macro micro models and the development of corresponding simulation methods promoted the knowledge and understanding in this area．However,the macro—scale model is lack of the consideration of micro·scale，e．g molecular detmls，and molecular dynamic simulation is micro-scale simulation．So molecular dynamic simulation is effective tools for studying micro nano flow． In this paper,two complicated fluid system were studied based molecular dynamic system simulation．The one was nano—channel flow system．We researched the influence of wettability of channel the property fluid flow and velocity slip．The other was rod liquid crystal system．We researched the changes of liquid crystal phase caused by temper- ature and liquid crystal defect caused by limited space．In nano channel system，Based on Lennard-Jones this paper simulated and summarized the velocity distribution and density distribution of the Couette fl ow and Poiseuille flow in flat plate channel，we investigated the effect of the potential between fluid and solid wall on slip．We concluded that the fluid velocity slip is small or slip in hydrophilic wall and the fluid velocity slip was obvious in hydrophobic wall．And The density distribution of fluid flow the solid wall Was fluc— tuant because of the effect of the wall．Then we change the flat channel tO cylindrical nano channel．Firstly we simulated liquid—gas flow in nano channel and research the diffusion locity，density distribution and velocity field of flow driven by for external force．Similarly, we found density distribution of fluid flow is fluctuant and the velocity slip of Poiseuille．In rod liquid crystal system，we simulated the liquid crystal phase with different temperature in periodic boundary c