کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5469006 | 1519053 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory of electrolyte solutions in slit-like nanopores I. The RFD/WCA approach extended to non-restricted primitive model
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
علوم زمین و سیارات
ژئوشیمی و پترولوژی
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چکیده انگلیسی
An extended reference fluid density approach/weighted correlation approximation (RFD/WCA) of density functional theory (DFT) is tested for the description of the non-restricted primitive model of electrolyte solutions in slit-like nanopores. The RFD/WCA approach of modeling size-asymmetric ions is validated by reproducing the density and electrostatic potential profiles of planar electrical double layer systems in the presence of mixtures of mono- and multivalent ions. The results from the DFT agree quite well with Monte Carlo simulations and satisfy the contact density sum rules of ionic fluid under a wide range of conditions. These findings suggest that a generic RFD/WCA approach can be formulated within the framework of the restricted and non-restricted primitive model to further investigate the swelling and ion exchange of clay minerals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Clay Science - Volume 135, January 2017, Pages 526-531
Journal: Applied Clay Science - Volume 135, January 2017, Pages 526-531
نویسندگان
Guomin Yang, Ivars Neretnieks, Luis Moreno, Susanna Wold,