Ionization of Acids on the Quasi-Liquid Layer of Ice
作者： S. Riikonen , P. Parkkinen , L. Halonen , R. B. Gerber
DOI: 10.1021/JP505627N
关键词: Ab initio 、 Proton 、 Ionization 、 Analytical chemistry 、 Atmospheric chemistry 、 Reactivity (chemistry) 、 Chemistry 、 Hydrogen iodide 、 Solvation 、 Deuterium
摘要: The ice quasi-liquid layer (QLL) forms on surfaces below the bulk melting temperature. It is abundant in atmosphere, and its importance for atmospheric chemistry recognized. In present work, we have studied microscopic mechanisms of acid ionization QLL using ab initio molecular dynamics. model system established by nanosecond time scale simulations with empirical force fields, while reactivity Our reveal that reactive, exhibiting stable crystalline point defects, which contribute to efficient solvation, ionization, proton transfer. We study detail deuterated hydrogen iodide (DI) nitric (DNO3). Ionization both cases benefits from abundance weakly bonded hydrogen-bond single-acceptor double-donor water species available high relative concentration. Picosecond demonstrated species. results suggest transfer at temperature ranges appropriate upper troposphere lower stratosphere.
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