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Monte Carlo模拟对称型三嵌段共聚高分子的吸附
引用本文:彭昌军, ,李健康, ,刘洪来, ,胡英. Monte Carlo模拟对称型三嵌段共聚高分子的吸附[J]. 中国化学工程学报, 2004, 12(3): 357-362
作者姓名:彭昌军     李健康     刘洪来     胡英
作者单位:DepartmentOfChemistry,StateKeyLaboratoryofChemicalEngineering,EastChinaUniversityofScienceandTechnology,Shanghai200237,China
基金项目:国家自然科学基金,Shanghai Municipal Education Commission of China Fund
摘    要:The adsorption behavior of symmetric triblock copolymers, Am/2BnAm/2, from a nonselective solvent at solid-liquid interface has been studied by Monte Carlo simulations on a simple lattice model. Either segment A or segment B is attractive, while the other is non-attractive to the surface. Influences of the adsorption energy,bulk concentration, chain composition and chain length on the microstructure of adsorbed layers are presented.The results show that the total surface coverage and the adsorption amount increases monotonically as the bulk concentration increases. The larger the adsorption energy and the higher the fraction of adsorbing segments, the higher the total surface coverage is exhibited. The product of surface coverage and the proportion of non-attractive segments are nearly independent of the chain length, and the logarithm of the adsorption amount is a linear function of the reciprocal of the reduced temperature. When the adsorption energy is larger, the adsorption amount exhibits a maximum as the fraction of adsorbing segment increases. The adsorption isotherms of copolymers with different length of non-attractive segments can be mapped onto a single curve under given adsorption energy. The adsorption layer thickness decreases as the adsorption energy and the fraction of adsorbing segments increases, but it increhses as the length of non-attractive segments increases. The tails mainly govern the adsorption layer thickness.

关 键 词:蒙特卡洛模拟技术 共聚物 高分子材料 网格模型 表面吸收能
修稿时间: 

Monte Carlo Simulation for the Adsorption of Symmetric Triblock Copolymers
PENG Changjun,LI Jiankang,LIU Honglai,HU Ying. Monte Carlo Simulation for the Adsorption of Symmetric Triblock Copolymers[J]. Chinese Journal of Chemical Engineering, 2004, 12(3): 357-362
Authors:PENG Changjun  LI Jiankang  LIU Honglai  HU Ying
Affiliation:Department of Chemistry,State Key Laboratory of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;Department of Chemistry,State Key Laboratory of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;Department of Chemistry,State Key Laboratory of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China;Department of Chemistry,State Key Laboratory of Chemical Engineering,East China University of Science and Technology,Shanghai 200237,China
Abstract:The adsorption behavior of symmetric triblock copolymers,Am/2BnAm/2,from a nonselective solvent at solid-liquid interface has been studied by Monte Carlo simulations on a simple lattice model.Either segment A or segment B is attractive,while the other is non-attractive to the surface.Influences of the adsorption energy,bulk concentration,chain composition and chain length on the microstructure of adsorbed layers are presented.The results show that the total surface coverage and the adsorption amount increases monotonically as the bulk concentration increases.The larger the adsorption energy and the higher the fraction of adsorbing segments,the higher the total surface coverage is exhibited.The product of surface coverage and the proportion of non-attractive segments are nearly independent of the chain length,and the logarithm of the adsorption amount is a linear function of the reciprocal of the reduced temperature.When the adsorption energy is larger,the adsorption amount exhibits a maximum as the fraction of adsorbing segment increases.The adsorption isotherms of copolymers with different length of non-attractive segments can be mapped onto a single curve under given adsorption energy.The adsorption layer thickness decreases as the adsorption energy and the fraction of adsorbing segments increases,but it increases as the length of non-attractive segments increases.The tails mainly govern the adsorption layer thickness.
Keywords:triblock copolymers  surface adsorption  Monte Carlo simulation  lattice model
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