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首页> 外文期刊>Journal of Molecular Liquids >Generalization of the model of Debye-Hiickel according to a matrix approach. Application to the calculation of the potential of mean force in the case of electrolytes, polyelectrolytes and colloids
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Generalization of the model of Debye-Hiickel according to a matrix approach. Application to the calculation of the potential of mean force in the case of electrolytes, polyelectrolytes and colloids

机译：根据矩阵方法对Debye-Hiickel模型进行泛化。在电解质，聚电解质和胶体情况下的平均力势计算中的应用

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In this paper we have generalized on the basis of the superposition principle, the Debye-Huckel model in the case of a spatial distribution of "n" fixed ions surrounded by an ionic atmosphere. According to this approach, the mean electrostatic potential at a position M is written as a sum of individual screened Coulomb potentials: Sigma(n)i(Z(i)e/epsilon)A(i)exp(-chi r(i))/r(i). The electro-neutrality condition allows the obtaining of the exact expression of the superposition coefficients {A(i)} in terms of the elements {D-i) of an explicit n-n matrix [D] which depend on the effective radii RI of the ions and on their distances of separation d(ij). As applications: a) we have improved the expression of the PMF's approximation of Debye; b) we have simplified and resolved in the limits of this model, the BBGKY hierarchy, in order to obtain the PMF potential W-ij(d(ij)) and hence the screen parameter chi from the second Stillinger-Lovett restriction; c) we have also proposed an explicit expression for the electrostatic part of the DLVO potential; and finally, d) we have justified and improved the potentials of interaction of Yukawa between chain groups in the case of polyelectrolyte solutions. (C) 2015 Elsevier B.V. All rights reserved.
机译：在本文中，我们基于叠加原理，即在被离子气氛包围的“ n”个固定离子的空间分布情况下，推广了Debye-Huckel模型。根据这种方法，将位置M处的平均静电势写为单个筛选的库仑电势之和：Sigma（n）i（Z（i）e / epsilon）A（i）exp（-chi r（i） ）/ r（i）。电中性条件允许根据显式nn矩阵[D]的元素{Di）获得叠加系数{A（i）}的精确表达式，该矩阵取决于离子的有效半径RI和它们的分离距离d（ij）。作为应用：a）我们改进了PMF近似Debye的表达式; b）我们已经简化并解决了该模型的限制，即BBGKY层次结构，以便从第二个Stillinger-Lovett约束中获得PMF势W-ij（d（ij）），从而获得屏幕参数chi; c）我们还为DLVO电位的静电部分提出了一个明确的表达式;最后，d）在聚电解质溶液的情况下，我们证明并改善了Yukawa在链基之间相互作用的潜力。 （C）2015 Elsevier B.V.保留所有权利。

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