Shap Change of Poly(methylMeth acrylate) in Benzene Solvent in Microscopic: A Molecular Dynamics Study

• Main Authors: Ming-Shi Song, 宋明熙
• Other Authors: Rong-Yeu Chang
• Format: Others
• Language: zh-TW
• Published: 2007
• Online Access: http://ndltd.ncl.edu.tw/handle/81282552426928526919

碩士 === 國立清華大學 === 化學工程學系 === 95 === In this research, molecular dynamics simulation is adopted to simulate the influence of different conformational of Poly(methylMeth acrylate). First, we simulate the glass transition temperature and radial distribution function with Poly(methylMeth acrylate) and compare with the literature. Then, we compute a series physical property of Poly(methylMeth acrylate) to see its behaviors in microsropc. Besides, behaviors of fluids of Poly(methylMeth acrylate) such as bond-length、bond-angle、space-time correlation function、chararcteristic ratio、and apparent activation energy will be check with the literature. After checking the material, we will analysis Mean square displacement with sydiotatic and isotatic PolymethylMeth acrylate in benzene .Wish we can use the molecular dynamics simulation to solve more engineering problems. Key Word：Molecular Dynamics Simulation、Radial Distribution Function、 PolymethylMeth acrylate、Mean square displacement