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.
出处
《高校化学工程学报》
EI
CAS
CSCD
北大核心
1997年第1期1-7,共7页
Journal of Chemical Engineering of Chinese Universities
基金
国家教委博士点专项科研基金
关键词
表面吸附
链状分子
格子模型
蒙特卡罗模拟
Computer simulation, Surface adsorption, Chain molecule, Lattice model
