物理化学学报2011，Vol.27Issue(2)：374-378,5.
疏水高分子单链在疏水表面上吸附和扩散过程的分子动力学模拟
Molecular Dynamics Simulation of the Adsorption and Diffusion of a Single Hydrophobic Polymer Chain on a Hydrophobic Surface
摘要
Abstract
The adsorption and diffusion of polyethylene (PE) with different degrees of polymerization (N) on a silicon (111) surface were studied by molecular dynamics simulations.The relative dielectric constant was selected to be 1 and 78 to mimic a vacuum and a solution environment, respectively.The chains were all present as two-dimensional (2D) adsorption conformation on the surface but different conformations and dynamic properties were found in the two absolutely different environments.This shows that the solvent plays an obvious role in the chain adsorption and diffusion processes on a hydrophobic surface.The relationship between the adsorption energy and the degree of polymerization follows a linear function and the average adsorption energy per segment is -0.38 kJ·mol-1.In addition, the diffusion coefficient (D) of these chains scales with the degree of polymerization as N-3/2.关键词
疏水高分子单链/疏水表面/二维吸附构象/标度分类
化学化工引用本文复制引用
牟丹,周奕含..疏水高分子单链在疏水表面上吸附和扩散过程的分子动力学模拟[J].物理化学学报,2011,27(2):374-378,5.基金项目
山东省优秀中青年科学家科研奖励基金计划(BS2010CL048)、山东省教育厅高等学校科技计划项目(J10LA61)、枣庄市科技攻关项目(200924-2)资助项目 （BS2010CL048）
