| Title | MOLECULAR-SOLVENT MODEL FOR AN ELECTRICAL DOUBLE-LAYER - ASYMMETRIC SOLVENT EFFECTS |
| Publication Type | Journal Article |
| Year of Publication | 1993 |
| Authors | Torrie, GM, Patey, GN |
| Journal | Journal of Physical Chemistry |
| Volume | 97 |
| Pagination | 12909-12918 |
| Date Published | Dec |
| Type of Article | Article |
| ISBN Number | 0022-3654 |
| Keywords | APPROXIMATION, AQUEOUS-ELECTROLYTE SOLUTIONS, CHARGED SURFACES, HARD-SPHERES, LIQUID VAPOR INTERFACE, MIXTURES, ORIENTATIONAL STRUCTURE, PROPERTIES, SIMULATION, THERMODYNAMIC, WATER |
| Abstract | Previous reference hypernetted-chain theoretical results for electrical double layers using a multipolar solvent with tetrahedral geometry are extended here to a more accurate water model having only C2v symmetry. This model exhibits a net polarization at a flat uncharged surface with the positive end of the dipoles inclined into the fluid; the resulting surface potential is compared with both computer simulation and experimental results for the free surface of liquid water. This model also responds differently to positively and negatively charged surfaces, both with and without electrolyte. This leads to an asymmetry in the differential capacitance of the electrical double layer. |
| URL | <Go to ISI>://A1993ML66700045 |
