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    陈学谦, 孙蕾, 刘洪来. 固液界面高分子吸附的格点密度泛函[J]. 华东理工大学学报(自然科学版), 2007, (6): 746-749834.
    引用本文: 陈学谦, 孙蕾, 刘洪来. 固液界面高分子吸附的格点密度泛函[J]. 华东理工大学学报(自然科学版), 2007, (6): 746-749834.
    CHEN Xue-qian, SUN Lei, LIU Hong-lai. Lattice Density Functional Theory for Polymer Adsorption at Solid-Liquid Interface[J]. Journal of East China University of Science and Technology, 2007, (6): 746-749834.
    Citation: CHEN Xue-qian, SUN Lei, LIU Hong-lai. Lattice Density Functional Theory for Polymer Adsorption at Solid-Liquid Interface[J]. Journal of East China University of Science and Technology, 2007, (6): 746-749834.

    固液界面高分子吸附的格点密度泛函

    Lattice Density Functional Theory for Polymer Adsorption at Solid-Liquid Interface

    • 摘要: 提出一个固液界面高分子吸附的格点密度泛函理论。该理论解释了相邻格点的相互作用以及由高分子链连接导致的长程相关性。在均相混合Helmholtz自由能和简单加权方法的基础上,构建了一个包含局域和非局域贡献的Hemholtz自由能泛函。该理论所预测的密度分布与计算机模拟结果吻合很好,与Scheutjens-Fleer理论结果相比有明显的改进。

       

      Abstract: A lattice density functional theory for polymer adsorption at solid-liquid interface presented in this paper may account for the nearest-neighbour interactions and the long-range correlations due to chain connectivity.Based on a bulk Helmholtz free energy of mixing and a simple weighting procedure,a Helmholtz free energy function containing both local and nonlocal contribution are constructed.The theory predicts density distributions in excellent agreement with the simulation results,and shows prominent(improvement) over the classical Scheutjens-Fleer theory.

       

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