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Issue 42, 2017
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Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales

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Abstract

We present a multiscale simulation of proton transport in liquid water, combining ab initio molecular dynamics simulations with force-field ensemble averaging and kinetic Monte-Carlo simulations. This unique Ansatz allows for ab initio accuracy incorporating the femtosecond dielectric relaxation dynamics of the aqueous hydrogen bonding network, and bridges the time-scale gap towards the explicit simulation of millisecond diffusion dynamics.

Graphical abstract: Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales

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Article information


Submitted
17 Aug 2017
Accepted
10 Oct 2017
First published
10 Oct 2017

Phys. Chem. Chem. Phys., 2017,19, 28604-28609
Article type
Paper

Proton mobility in aqueous systems: combining ab initio accuracy with millisecond timescales

G. Kabbe, C. Dreßler and D. Sebastiani, Phys. Chem. Chem. Phys., 2017, 19, 28604
DOI: 10.1039/C7CP05632J

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