Density anomaly of water at negative pressures from first principles

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Andreas SingraberChristoph Dellago

Abstract

Using molecular dynamics simulations based on ab initio trained high-dimensional neural network potentials, we study the equation of state of liquid water at negative pressures. From density isobars computed for various pressures down to p  =  -230 MPa we determine the line of density maxima for two potentials based on the BLYP and the RPBE functionals, respectively. In both cases, dispersion corrections are included to account for non-local long-range correlations that give rise to van der Waals forces. We have followed the density maximum down to negative pressures close to the spinodal instability. For both functionals, the temperature of maximum density increases with decreasing pressure under moderate stretching, but changes slope at [Formula: see text] MPa and [Formula: see text] MPa for BLYP and RPBE, respectively. Our calculations confirm qualitatively the retracing shape of the line of density maxima found for empirical water models, indicating that the spinodal line maintains a positive slope even at strongly negative pressures.

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Citations

Feb 14, 2020·Physical Chemistry Chemical Physics : PCCP·Gang ZhaoDehua Wang
Aug 6, 2020·The Journal of Chemical Physics·Stephen WhitelamIsaac Tamblyn
Oct 4, 2020·Proceedings of the National Academy of Sciences of the United States of America·Thomas E GartnerPablo G Debenedetti
Oct 13, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Marcin MińkowskiChristoph Dellago
Mar 10, 2021·The Journal of Chemical Physics·Alberto ZaragozaChantal Valeriani
Mar 30, 2021·Chemical Reviews·Jörg Behler
Apr 18, 2019·Journal of Chemical Theory and Computation·Andreas SingraberChristoph Dellago
Jan 25, 2019·Journal of Chemical Theory and Computation·Andreas SingraberChristoph Dellago

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