水分子在不同碳纳米管中的结构和扩散研究.docx

Research on the Structure and Diffusion of Water Molecules inDifferent Carbon Nanotubes(CNT) Abstract Computer simulation technology is a kind of new science and technology involving a great many subjects, which has been developed into the third largest scientific research technology while the other two are the theoretical research and experimental discovery. Molecular dynamics simulation is formed just based on the rapid development of computer simulation technology. It can provide a large number of reliable data for experimental and theoretical study and makes up the deficiency of the experiment and theory to make scientific research personnel master the world!s advanced research techniques. On base of the molecular dynamics simulation technology and the characteristic of carbon nanotube, mainly, this paper studied the structure and diffusion of water molecules in different carbon nanotubes at different temperatures, such as 150K, 300K and 450K? Through changing the diameter and temperature, we have simulated the structure of water molecules in carbon nanotubes with different diameters at different temperatures and calculated its related diffusion coefficient. In this article, wc have adopted the armchair carbon nanotube and the rigid SPC potential energy model of water molecular. In our simulation, we found that the water molecules in (8, 8) carbon nanotubes will form regular quadrangles at the temperature of 300K. When the temperature is 150 K, water molecules arc not regularly structured and the arrayed order is lower. However, at the temperature of 150 K and 300 K, the structures of water molecules in (9, 9), (10, 10), (11. 11) carbon nanotubes arc not regular, and with the increase of temperature, their arrayed order will also reduce. With the increase of carbon nanotubes diameter, corresponding peak value of radial distribution function increases gradually, but its position of wave peak is almost same? Therefore, when the diameter of carbon nanotubes increa