文献类型：期刊文献

中文题名：链状分子在固体表面吸附的Monte Carlo模拟

英文题名：Monte Carlo Simulations for Adsorption of Chain Molecules on Solid Surface

作者：姜建文[1];刘洪来[1];胡英[1]

机构：[1]华东理工大学化学系

年份：1997

卷号：11

期号：1

起止页码：1

中文期刊名：高校化学工程学报

外文期刊名：Journal of Chemical Engineering of Chinese Universities

收录：CSTPCD;;EI(收录号：1997123977537);Scopus;北大核心:【北大核心1996】；CSCD:【CSCD2011_2012】；

基金：国家教委博士点专项科研基金

语种：中文

中文关键词：表面吸附;链状分子;格子模型;蒙特卡罗模拟

外文关键词：Computer simulation, Surface adsorption, Chain molecule, Lattice model

摘要：用ＭｏｎｔｅＣａｒｌｏ方法模拟研究了链状分子在固体表面的吸附行为，考察了分子间相互作用能、体相浓度、吸附能及链长对链状分子在固体表面的吸附及构型分布的影响。结果表明：链状分子在差溶剂中比在良溶剂中更容易吸附于固体表面；长链分子的吸附量比短链分子大；吸附层厚度主要受分子链长影响，与拖尾形构型（ｔａｉｌ）伸展到体相中的长度相当；各类吸附构型均以短链为主，平伏形（ｔｒａｉｎ）和环形（ｌｏｏｐ）构型数目比拖尾形构型数目多得多。
The adsorption of chain molecules on solid surface based on lattice model has been simulated by Monte Carlo method. Segment profile and configuration distribution at various reduced exchange energies (), bulk concentration (Φ *), reduced adsorption energies ( a) and chain lengths (r) are obtained. It is found that the chain molecules can be easily adsorbed on surface in non solvent than in good solvents. Longer chains prefer to being adsorbed on surface than the shorter ones. The reduced adsorption energy and bulk concentration have strong effect on the segment profile. The layer thickness of adsorption is mainly coincided with the depth of tail configuration extending to solution which is mainly determined by chain length. The lengths of various adsorption configuration are overwhelming shorter ones, the amounts of train and loop configuration are much greater than that of tail configuration.