Woelki, Stefan and Kohler, Hans-Helmut and Krienke, Hartmut (2007) A Singlet-RISM theory for solid/liquid interfaces part I: Uncharged walls. JOURNAL OF PHYSICAL CHEMISTRY B, 111 (47). pp. 13386-13397. ISSN 1520-6106,
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We present a novel integral equation method for the calculation of fluid structure in the vicinity of a plane impenetrable wall. The theory is based on the well-known RISM equation and is capable of dealing with arbitrary interaction site model (ISM) fluids at a solid/liquid interface. In conjunction with several closure approximations, the equations are solved numerically and wall-fluid site density distributions as well as charge density, field, and potential profiles are calculated for pure water and aqueous electrolyte solutions with varying, concentrations adjacent to an uncharged soft wall. The results show reasonable agreement with corresponding computer simulation data.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRICAL DOUBLE-LAYER; INTERACTION SITE MODEL; INTEGRAL-EQUATION THEORY; MOLECULAR-DYNAMICS SIMULATIONS; ELECTROLYTE SOLUTION INTERFACE; ELECTROCHEMICAL DOUBLE-LAYER; DENSITY-FUNCTIONAL THEORY; NONUNIFORM POLYATOMIC SYSTEMS; ORNSTEIN-ZERNIKE EQUATION; AMBIENT AQUEOUS-SOLUTION; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Analytische Chemie, Chemo- und Biosensorik Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Werner Kunz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 Nov 2020 13:45 |
| Last Modified: | 25 Nov 2020 13:45 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31899 |
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