Simulations of Molecular Motion in Matlab

• Main Authors: Lieh-Lieh Cheng, 鄭烈烈
• Other Authors: Ciann-Dong Yang
• Format: Others
• Language: zh-TW
• Published: 2006
• Online Access: http://ndltd.ncl.edu.tw/handle/25817276425249702954

碩士 === 國立成功大學 === 航空太空工程學系碩博士班 === 94 === There has been a great deal of effort made on the control of molecular systems in recent years. However, their applications are greatly restricted because the models are all too simple. Owing to the convenience of applications of Matlab to control, the thesis is to establish a realistic simulation environment for the motion of molecules in Matlab which we can connect with molecular control in the future. In this thesis, we model molecular systems using molecular dynamics. To verify the designed program, we calculate the radial distribution function of argon first. Next, we discuss liquid argon droplets and calculate the values of surface tension under different system parameters. Finally, the results of calculation are compared with those in the literature to verify the model further.