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Updated: Jul 11, 2026

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
Published on: April 28, 2022
Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population
Amalendu Chandra1, Mark E Tuckerman, Dominik Marx
1Department of Chemistry, Indian Institute of Technology, Kanpur, India.
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 ab initio 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.
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