Horinek, Dominik and Herz, Alexander and Vrbka, Lubos and Sedlmeier, Felix and Mamatkulov, Shavkat I. and Netz, Roland R. (2009) Specific ion adsorption at the air/water interface: The role of hydrophobic solvation. CHEMICAL PHYSICS LETTERS, 479 (4-6). pp. 173-183. ISSN 0009-2614,
Full text not available from this repository. (Request a copy)Abstract
Classical force fields for molecular simulations of aqueous electrolytes are still controversial. We study alkali and halide ions at the air/water interface using novel non-polarizable force fields that were optimized based on bulk thermodynamics. In qualitative agreement with polarizable force-field simulations, ion repulsion from the interface decreases with increasing ion size. Iodide is even enhanced at the interface, which is rationalized by hydrophobic solvation at the interface, but exhibits a smaller surface propensity than in previous polarizable simulations. Surprisingly, lithium is less repelled than other cations because of its tightly bound hydration shell. A generalized Poisson-Boltzmann approach that includes ionic potentials of mean force from simulation almost quantitatively matches experimental interfacial tension increments for 1 molar sodium halides and alkali chlorides. We conclude that properly optimized non-polarizable force fields are transferable to interfacial environments and hold the potential for unravelling non-specific effects even in biological situations involving peptidic surfaces. (c) 2009 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | LIQUID-VAPOR INTERFACE; MOLECULAR-DYNAMICS SIMULATIONS; SURFACE-TENSION; AQUEOUS-SOLUTIONS; WATER-INTERFACE; SALT-SOLUTIONS; ENERGY; DISTRIBUTIONS; ELECTROLYTES; POTENTIALS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Sep 2020 06:28 |
| Last Modified: | 07 Sep 2020 06:28 |
| URI: | https://pred.uni-regensburg.de/id/eprint/28394 |
Actions (login required)
 |
View Item |
