Rate Theory of Ion Pairing at the Water Liquid–Vapor Interface
| العنوان: | Rate Theory of Ion Pairing at the Water Liquid–Vapor Interface |
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| المؤلفون: | Collin D. Wick, Gregory K. Schenter, Liem X. Dang |
| المصدر: | The Journal of Physical Chemistry C. 121:10018-10026 |
| بيانات النشر: | American Chemical Society (ACS), 2017. |
| سنة النشر: | 2017 |
| مصطلحات موضوعية: | Flux method, Aqueous solution, 010304 chemical physics, Chemistry, Metal ions in aqueous solution, Kinetics, 02 engineering and technology, 021001 nanoscience & nanotechnology, Kinetic energy, Alkali metal, 01 natural sciences, Dissociation (chemistry), Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Ion, General Energy, Chemical physics, 0103 physical sciences, Physical and Theoretical Chemistry, Atomic physics, 0210 nano-technology |
| الوصف: | There is overwhelming evidence that certain ions are present near the liquid–vapor interface of aqueous salt solutions. Despite their importance in many chemical reactive phenomena, how ion–ion interactions are affected by interfaces and their influence on kinetic processes is not well understood. We carried out molecular simulations to examine the thermodynamics and kinetics of small alkali halide ions in the bulk and near the water liquid–vapor interface. We calculated dissociation rates using classical transition-state theory and corrected them with transmission coefficients determined by the reactive flux method and Grote–Hynes theory. Our results show that in addition to affecting the free energy of ions in solution, the interfacial environments significantly influence the kinetics of ion pairing. Results on the relaxation time obtained using the reactive flux method and Grote–Hynes theory present an unequivocal picture that the interface suppresses ion dissociation. |
| تدمد: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.7b02223 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::c88c7d0aca56d3267df23d82031942b1 https://doi.org/10.1021/acs.jpcc.7b02223 |
| رقم الانضمام: | edsair.doi...........c88c7d0aca56d3267df23d82031942b1 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19327455 19327447 |
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| DOI: | 10.1021/acs.jpcc.7b02223 |