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Proton Mobility in Aqueous Systems: Combining ab-initio Accuracy with Millisecond Timescales

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.

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Publication details

The article was received on 17 Aug 2017, accepted on 10 Oct 2017 and first published on 10 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05632J
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Proton Mobility in Aqueous Systems: Combining ab-initio Accuracy with Millisecond Timescales

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

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