Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions

Amalendu Chandra, Mark Tuckerman, Dominik Marx

Research output: Contribution to journalArticle

Abstract

A theory based on population correlation functions is introduced for connecting solvation topologies and microscopic mechanisms to transport kinetics of charge defects in hydrogen-bonded networks. The theory is tested on the hydrated proton by extracting a comprehensive set of relaxation times, lifetimes, and rates from abinitio molecular dynamics simulations and comparing to recent femtosecond experiments. When applied to the controversial case of the hydrated hydroxide ion, the theory predicts that only one out of three proposed transport models is consistent with known experimental data.

Original languageEnglish (US)
Article number145901
JournalPhysical Review Letters
Volume99
Issue number14
DOIs
StatePublished - Oct 4 2007

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hydroxides
solvation
topology
relaxation time
molecular dynamics
life (durability)
protons
defects
kinetics
hydrogen
ions
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions. / Chandra, Amalendu; Tuckerman, Mark; Marx, Dominik.

In: Physical Review Letters, Vol. 99, No. 14, 145901, 04.10.2007.

Research output: Contribution to journalArticle

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