Molecular Dynamics Simulation of Water in Contact with Platinum Surface

• Main Author: 溫俊智
• Other Authors: 洪哲文
• Format: Others
• Language: zh-TW
• Published: 2004
• Online Access: http://ndltd.ncl.edu.tw/handle/40850335314475073996

碩士 === 國立清華大學 === 動力機械工程學系 === 92 === Abstract This thesis utilizes the molecular dynamics method simulation water molecules in contact with platinum catalyst surface. Under microscale, the contact phenomenon between the liquid and solid, mainly cause of effort between the molecules. We use the molecular dynamics method to simulate the water droplet in contact with platinum catalyst surface in the micro fuel cell. We also observe the change situation of contact angle and water spreading velocity on the platinum catalyst surface. The simulation system have periodic boundary conditions and mirror reflection boundary condition, we use Lennard Jones potential for platinum catalyst molecules. The water molecules of simulation utilizes known SPC/E model, and we use S-H potential between water molecules and platinum molecules, it is calculated by E.Spohr and Huckel. We care about tentatively is the moist situation of water on the platinum surface , so we simulate water droplet on the platinum surface, and calculate the change situations of the reaction of contact angle and water spreading velocity on the platinum catalyst surface.