What is it about?

Ab initio Molecular Dynamics are a quite demanding kind of computer simulations that use quantum mechanics to model the forces on the atoms, which are very exact but also very expensive computationally. In this work, I have performed extensive such simulations to obtain very accurate estimations of the diffusion rates of proton and hydroxide ions in water.

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Why is it important?

Proton and hydroxide ions in water are everywhere in chemistry, biology and many industrial processes, as they are what make water acidic or basic, thus driving the chemistry occurring in it. However, so far we had not been capable of reproducing the experimental diffusion rates of these ions via computer simulations, which meant that our understanding of many of the processes where these ions are important may be not complete. Here, I have not only reached a very good reproduction of such experimental data, but also defined the minimal requirements of a computer simulation to produce trustworthy data for the diffusion of these chemical species.


I hope that this work will allow my peers to produce much more exact and reliable predictions of any chemical process in water involving the diffusion of proton or hydroxide ions. This can be crucial for many scientific and technological problems, from the understanding of fundamental biochemistry processes to industrial uses such as the design of better and more efficient catalysts or ion exchange membranes for use in fuel cells.

Daniel Muñoz-Santiburcio
Universidad Politecnica de Madrid

Read the Original

This page is a summary of: Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes, The Journal of Chemical Physics, July 2022, American Institute of Physics,
DOI: 10.1063/5.0093958.
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