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.