Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory.
Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory.
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DOI：
10.1088/0953-8984/28/41/414006
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发表时间：
2016-10-19
期刊：
影响因子：
--
通讯作者：
Pettitt BM
中科院分区：
文献类型：
--
作者：
Dyer KM;Perkyns JS;Pettitt BM
我们考虑盐水溶液模型的角度相关位点理论的介电响应。我们发现，我们可以使用具有正确长程行为的角度相关相关函数的相对低阶近似来获得三点水模型和简单 1-1 盐的介电常数的良好估计。我们发现，即使短程结构的细节尚未准确确定，通过柯克伍德 G 积分和过量化学势测量的这一理论水平的溶液热力学结果与模拟也具有良好的定量一致性。我们发现，与模拟和实验相比，纯流体和盐水混合物的介电常数预测具有相似的预测性。
We consider the dielectric response of angularly dependent site–site theories for models of aqueous saline solutions. We find that we can use relatively low order approximations of the angularly dependent correlation functions with correct long ranged behavior to obtain good estimates of the dielectric constant for three site water models and simple 1–1 salts. We find that the solution thermodynamics results for this level of theory, as measured by the Kirkwood G integrals and the excess chemical potentials, are in good quantitative agreement with simulation even when the details of the short ranged structure is not as accurately determined. We find that the dielectric constant predictions of both the pure fluid and the salt-water mixtures are similarly predictive, in comparison to both simulation and experiment.