Hybrid Density Functional Theory for Homopolymer Mixtures Confined in a Selective Nanoslit

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• 作者：Houyang Chen ; Zhencheng Ye ; Jun Cai ; Honglai Liu ; Ying Hu ; Jianwen Jiang
• 刊名：Journal of Physical Chemistry B
• 出版年：2007
• 出版时间：May 31, 2007
• 年：2007
• 卷：111
• 期：21
• 页码：5927 - 5933
• 全文大小：142K
• 年卷期：v.111,no.21(May 31, 2007)
• ISSN：1520-5207

文摘

By integrating polymer density function theory (DFT) and single-chain molecular simulation, a hybrid DFTis developed for homopolymer mixtures confined in a selective nanoslit. Two weighting functions are adoptedseparately in the polymer DFT for repulsive and attractive contributions to the excess free energy functional.The theoretical results agree well with simulation data for the density profiles, configurations (tail, loop andtrain), adsorption amounts, layer thicknesses, and partition coefficients. The polymer-slit interaction is foundto have a large effect on the density profiles and partition coefficients but is found to have a small effect onthe average sizes and percentages of the configurations. Nearly half of the polymer segments form tails, andthe other half form trains. In addition, bridges are observed to form for sufficiently long polymer chains. Asthe length difference between two polymers increases, the effect of chain connectivity becomes increasinglyimportant.