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On the recombination of hydronium and hydroxide ions in water.
Hassanali, Ali; Prakash, Meher K; Eshet, Hagai; Parrinello, Michele.
  • Hassanali A; Department of Chemistry and Applied Biosciences, Eidgenössiche Technische Hochschule Zurich and Università della Svizzera Italiana, via G. Buffi 13, CH6900 Lugano, Switzerland.
Proc Natl Acad Sci U S A ; 108(51): 20410-5, 2011 Dec 20.
Artigo em Inglês | MEDLINE | ID: mdl-22143756
The recombination of hydronium and hydroxide ions following water ionization is one of the most fundamental processes determining the pH of water. The neutralization step once the solvated ions are in close proximity is phenomenologically understood to be fast, but the molecular mechanism has not been directly probed by experiments. We elucidate the mechanism of recombination in liquid water with ab initio molecular dynamics simulations, and it emerges as quite different from the conventional view of the Grotthuss mechanism. The neutralization event involves a collective compression of the water-wire bridging the ions, which occurs in approximately 0.5 ps, triggering a concerted triple jump of the protons. This process leaves the neutralized hydroxide in a hypercoordinated state, with the implications that enhanced collective compressions of several water molecules around similarly hypercoordinated states are likely to serve as nucleation events for the autoionization of liquid water.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Oniocompostos / Água / Hidróxidos Idioma: Inglês Revista: Proc Natl Acad Sci U S A Ano de publicação: 2011 Tipo de documento: Artigo País de afiliação: Suíça