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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (19): 2215-2220. 上一篇    下一篇

研究论文

Lennard-Jones流体中胶体粒子间耗尽势的密度泛函理论研究

顾芳1，王海军*,1,2,3，付东4   

  1. (1河北大学化学与环境科学学院 保定 071002)
    (2教育部药物化学与分子诊断重点实验室 保定 071002)
    (3中国科学院国际材料物理中心 沈阳 110016)
    (4华北电力大学环境科学与工程学院 保定 071003)
  • 投稿日期:2011-01-31 修回日期:2011-05-05 发布日期:2011-06-02
  • 通讯作者: 王海军 E-mail:whj@mail.hbu.cn
  • 基金资助:

    氢键流体中分子聚集态的密度泛函理论研究

Density Functional Theory Approach for Depletion Potential between Two Colloid Particles in a Lennard-Jones Fluid

Gu Fang1 Wang Haijun*,1,2,3 Fu Dong4   

  1. (1 College of Chemistry and Environmental Science, Hebei University, Baoding 071002)
    (2 Key Laboratory of Medical Chemistry and Molecular Diagnosis, Ministry of Education, Baoding 071002)
    (3 International Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016)
    (4 School of Environmental Science and Engineering, North China Electric Power University, Baoding 071003)
  • Received:2011-01-31 Revised:2011-05-05 Published:2011-06-02

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被引次数

5

基于Roth, Evans和Dietrich有关耗尽势的密度泛函理论研究了Lennard-Jones (L-J)流体中胶体粒子间的耗尽势. 通过计算胶体稀溶液中两个胶体粒子在不同条件下的耗尽势, 进一步分析了L-J流体的相关因素对耗尽势的影响. 结果表明, L-J流体分子的体积分数、胶体粒子与溶剂分子的尺寸比率、L-J流体分子间的相互作用以及胶体粒子与流体分子之间的弱相互作用等因素均可对胶体粒子间耗尽势产生显著影响. 研究结果可为实验上调控胶体粒子间的相互作用提供可能的线索.

关键词: Lennard-Jones流体, 耗尽势, 胶体, 密度泛函理论

The depletion potential between two colloid particles immersed in a Lennard-Jones fluid is investigated by the density functional theory for depletion potential proposed by Roth, Evans and Dietrich. An attempt is made to study the effects of several factors concerning colloid particles and solvent molecules on the depletion potential, which are the volume fraction of solvent, the size ratio of colloid particle to solvent, the interaction between solvent molecules, and the interaction between colloid particle and solvent. By means of the depletion potential presented under various conditions, it is shown that the effects of these factors on the depletion potential are significant, and this can provide some useful clues on regulating the interaction between colloid particles in the related experiments.

Key words: Lennard-Jones fluid, depletion potential, colloid particle, density functional theory