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

Literature Information

Publication Date 2017-10-10
DOI 10.1039/C7CP05632J
Impact Factor 3.676
Authors

Gabriel Kabbe, Christian Dreßler, Daniel Sebastiani


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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