題名: Molecular Dynamics Simulation of Polymers Adsorbed on Alumina Surface 作者: Cheng, C.-Y.;Lee, K.-J.;Li, Y;Wang, B.-C.
貢獻者: Department of Bioinformatics
關鍵詞: Molecular modelling;polymer;alumina;adsorption;adhesion 日期: 1998
上傳時間: 2010-03-19T08:25:39Z 出版者: Asia University
摘要: This work presents a relatively simple simulation procedure to demonstrate the effects of polymers on an alumina surface. The procedure employs molecular dynamics (MD) techniques to execute real-time simulations on the interactions of polyolefin, polyacrylate, polyoxide, polyol, and polyphenyl linkages with an idealized alumina surface. According to the technique, the adsorption energy is dependent on the geometrical structure of the monomers and decreases for polymer chains with alkyl side-groups in the backbone, but increases for those with functional groups. The results from this simulation procedure indicate that polymer chains with more -CH2- or functional groups in the framework can markedly increase the adsorption energy. In addition, polyphenyl linkages reveal a wide range of the low-energy region in the rotations of torsional angles. The result is a favorable deformation of the polymer chains with phenylenes in the backbone, thereby leading to a large adsorption energy.
