Chemistry Publications
Document Type
Article
Publication Date
6-14-2022
Journal
Journal of Chemical Theory and Computation
Volume
18
Issue
6
First Page
3781
Last Page
3794
URL with Digital Object Identifier
https://doi.org/10.1021/acs.jctc.2c00001
Abstract
Excess protons in water exhibit unique transport properties because they can rapidly hop along H-bonded water wires. Considerable progress has been made in unraveling this Grotthuss diffusion mechanism using quantum mechanical-based computational techniques. Unfortunately, high computational cost tends to restrict those techniques to small systems and short times. Molecular dynamics (MD) simulations can be applied to much larger systems and longer time windows. However, standard MD methods do not permit the dissociation/formation of covalent bonds, such that Grotthuss diffusion cannot be captured. Here, we bridge this gap by combining atomistic MD simulations (using Gromacs and TIP4P/2005 water) with proton hopping. Excess protons are modeled as hydronium ions that undergo H
