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限制在狭缝中的均聚物混合物的密度泛函理论。

Density functional theory of homopolymer mixtures confined in a slit.

作者信息

Ye Zhencheng, Chen Houyang, Cai Jun, Liu Honglai, Hu Ying

机构信息

State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China.

出版信息

J Chem Phys. 2006 Sep 28;125(12):124705. doi: 10.1063/1.2354087.

Abstract

A density functional theory (DFT) is developed for polymer mixtures with shorted-ranged attractive interparticle interactions confined in a slit. Different weighting functions are used separately for the repulsive part and the attractive part of the excess free energy functional by applying the weighted density approximation. The predicted results by DFT are in good agreement with the corresponding simulation data indicating the reliability of the theory. Furthermore, the center-of-mass profiles and the end-to-end distance distributions are obtained by the single chain simulation; the predictions also agree well with simulation data. The results reveal that both the attraction of the slit wall and the temperature has stronger effect on longer chains than on shorter ones because the intrasegment correlation of chains increases with increasing chain length.

摘要

针对受限在狭缝中的具有短程吸引粒子间相互作用的聚合物混合物,开发了一种密度泛函理论(DFT)。通过应用加权密度近似,对过量自由能泛函的排斥部分和吸引部分分别使用不同的加权函数。DFT的预测结果与相应的模拟数据吻合良好,表明该理论的可靠性。此外,通过单链模拟获得了质心分布和端到端距离分布;预测结果也与模拟数据吻合良好。结果表明,狭缝壁的吸引力和温度对较长链的影响比对较短链的影响更强,因为链的段内相关性随链长增加而增加。

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