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利用经典密度泛函理论将胶体力与悬浮液中与基底接触的颗粒沉积物的平衡厚度联系起来。

Connecting Colloidal Forces to the Equilibrium Thickness of Particulate Deposits on a Substrate in Contact with a Suspension Using Classical Density Functional Theory.

机构信息

Applied Mathematics Department, Technion - Israel Institute of Technology, Haifa 3200000, Israel.

Department of Chemical Engineering, Technion - Israel Institute of Technology, Haifa 3200000, Israel.

出版信息

Langmuir. 2023 Apr 25;39(16):5689-5696. doi: 10.1021/acs.langmuir.2c03374. Epub 2023 Apr 10.

Abstract

We study contributions of colloidal forces, i.e., hydrophobic, van der Waals, and electrical double layer interactions, to the thickness of a colloidal deposit in equilibrium with an aqueous suspension by using classical density functional theory, which we expand to obtain a Ginzburg-Landau type energy functional. We regard colloidal particles as clusters of molecular segments-a reminiscent of polymer statistical physics and of the classic Hamaker treatment of van der Waals interactions between particles. This approach appropriately accounts for the integral interaction energy between colloidal particles, which may take magnitudes of many times the characteristic molecular thermal energy (Boltzmann constant times temperature). The analysis highlights the well-known insight that entropy is mostly governed by the solvent molecules and gives physical values to the statistical coefficients in a Ginzburg-Landau type energy functional.

摘要

我们使用经典密度泛函理论研究胶体力(疏水性、范德华力和双电层相互作用)对与水悬浮液达到平衡的胶体沉积物厚度的贡献,我们将其扩展以获得吉布斯-朗道(Ginzburg-Landau)类型的能量泛函。我们将胶体粒子视为分子片段的簇-这让人想起聚合物统计物理学和经典的哈马克(Hamaker)处理粒子之间的范德华相互作用。这种方法适当地考虑了胶体粒子之间的整体相互作用能,其大小可能是特征分子热能(玻尔兹曼常数乘以温度)的许多倍。该分析突出了一个众所周知的观点,即熵主要由溶剂分子控制,并为吉布斯-朗道(Ginzburg-Landau)类型的能量泛函中的统计系数赋予物理值。

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