COMPUTER-SIMULATION OF POLYMER ADSORPTION AT INTERFACES USING THE PIVOT ALGORITHM

被引:21
作者
CLANCY, TC
WEBBER, SE
机构
[1] UNIV TEXAS,DEPT CHEM & BIOCHEM,AUSTIN,TX 78712
[2] UNIV TEXAS,CTR POLYMER RES,AUSTIN,TX 78712
关键词
D O I
10.1021/ma00056a012
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
Monte Carlo simulations of self-avoiding polymers using the pivot algorithm have been employed to determine monomer distribution profiles, surface excess, and conformational variables for homopolymers and copolymers at solid-liquid and liquid-liquid interfaces in the dilute limit. A modified version of the pivot algorithm is used which allows the equilibrium between bulk and adsorbed polymers to be simulated. The segmental distribution profile and surface excess are determined as a function of chi, the energy increase associated with a monomer in an unfavorable environment. For the model employed, a diblock copolymer adsorbs more readily than an alternating copolymer at a liquid-liquid interface, while an alternating copolymer adsorbs more readily than a diblock at a solid-liquid interface. Simulations have also been carried out for homopolymers grafted to a surface at one end and by assigning energetic parameters to segment-segment (phi = -epsilon(segment)/kT) and segment-surface (lambda = -epsilon(surface)/kT) interactions. The effect of these parameters on the shape of the polymers and the number of segment-segment and segment-surface contacts was studied.
引用
收藏
页码:628 / 636
页数:9
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