Affiliation:
1. CIC nanoGUNE BRTA, Tolosa Hiribidea 76, 20018 San Sebastián, Spain and Instituto de Fusión Nuclear “Guillermo Velarde,” Universidad Politécnica de Madrid, C/ José Gutiérrez Abascal 2, 28006 Madrid, Spain
Abstract
Despite its simple molecular formula, obtaining an accurate in silico description of water is far from straightforward. Many of its very peculiar properties are quite elusive, and in particular, obtaining good estimations of the diffusion coefficients of the solvated proton and hydroxide at a reasonable computational cost has been an unsolved challenge until now. Here, I present extensive results of several unusually long ab initio molecular dynamics (MD) simulations employing different combinations of the Born–Oppenheimer and second-generation Car–Parrinello MD propagation methods with different ensembles (NVE and NVT) and thermostats, which show that these methods together with the RPBE-D3 functional provide a very accurate estimation of the diffusion coefficients of the solvated H3O+ and OH− ions, together with an extremely accurate description of several properties of neutral water (such as the structure of the liquid and its diffusion and shear viscosity coefficients). In addition, I show that the estimations of [Formula: see text] and [Formula: see text] depend dramatically on the simulation length, being necessary to reach timescales in the order of hundreds of picoseconds to obtain reliable results.
Funder
Horizon 2020 Framework Program
Comunidad de Madrid
Partnership for Advanced Computing in Europe AISBL
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
2 articles.
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