Adsorption of Copolymers in a Selective Nanoslit: A Hybrid Density Functional Theory

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• 作者：Houyang Chen ; Jun Cai ; Zhencheng Ye ; Changjun Peng ; Honglai Liu ; Ying Hu ; Jianwen Jiang
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：August 14, 2008
• 年：2008
• 卷：112
• 期：32
• 页码：9568-9573
• 全文大小：309K
• 年卷期：v.112,no.32(August 14, 2008)
• ISSN：1520-5207

文摘

A hybrid density functional theory (DFT) is developed for adsorption of copolymers in a selective nanoslit. The DFT incorporates a single-chain simulation for the ideal-gas free energy functional with two weighted density approximations for the residual free energy functional. The theory is found to be insensitive to the width parameter used in the weighted density. Theoretical predictions are in excellent agreement with simulation results in the segment density profiles and the adsorption configurations including tail, loop, and train for copolymers with various sequences over a wide range of surface affinity. The bridge conformation is also observed in multiblock copolymers. Ordered assembly is facilitated in copolymers with longer chain/block and at stronger attraction between segment B and the slit wall. While diblock copolymer shows the longest tail, alternating copolymer has the shortest. As the attraction between segment B and the slit wall increases, the average size and fraction decrease for tail, but increase for loop and train.