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首页> 外文期刊>The Journal of Chemical Physics >Density functional theories of surface interactions in salt solutions
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Density functional theories of surface interactions in salt solutions

机译：盐溶液中表面相互作用的密度泛函理论

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摘要

Most current density functional theories rely upon the presence of hard cores, also between ions oflike charge. These hard cores should in principle reflect exchange repulsion. However, by the wayin which these theories are formulated, the hard cores effectively determine the range of ion-ioncorrelations. This is because the mutual repulsion between like-charged ions is truncated below thecorresponding hard sphere diameter. In most relevant applications, at least those related to ioncorrelations and surface forces in colloidal dispersions, exchange repulsion between like-chargedions is unimportant. This can easily be demonstrated by simulations. Unfortunately, the hard corescan in practice serve as fitting parameters in calculations with traditional density functional theory.In this work, we present alternative density functional theories to describe aqueous salt solutions. Inthese approaches, an approximation of the relevant "Coulomb hole" that results from correlationsbetween like-charged ions is calculated for the system under study. Hence, our theories arecompletely free from fitting parameters, and the results are appropriately insensitive to the exchangerepulsion acting between ions of like charge. The theories are evaluated by comparing predictionswith simulation data, with an emphasis on ion correlations and surface interactions.
机译：大多数电流密度泛函理论都依赖于硬核的存在，以及类似电荷的离子之间的存在。这些硬核原则上应反映出交换排斥。但是，通过形成这些理论的方式，硬核有效地确定了离子-离子相关性的范围。这是因为带电荷的离子之间的相互排斥在对应的硬球直径以下被截断。在最相关的应用中，至少与胶体分散体中的离子相关性和表面力有关的应用中，类似电荷之间的交换排斥并不重要。通过仿真可以轻松证明这一点。不幸的是，在实际中，硬核扫描无法用作传统密度泛函理论的计算参数。在这项工作中，我们提出了替代的密度泛函理论来描述盐水溶液。在这些方法中，对于所研究的系统，计算了由类似电荷的离子之间的相关性产生的相关“库伦洞”的近似值。因此，我们的理论完全没有拟合参数，并且结果对相同电荷的离子之间的交换排斥反应不敏感。通过将预测值与模拟数据进行比较来评估这些理论，重点是离子相关性和表面相互作用。

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