Expanding the calculation of activation volumes: Self-diffusion in liquid water

ZA Piskulich and OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 148, 134105 (2018).

DOI: 10.1063/1.5023420

A general method for calculating the dependence of dynamical time scales on macroscopic thermodynamic variables from a single set of simulations is presented. The approach is applied to the pressure dependence of the self-diffusion coefficient of liquid water as a particularly useful illustration. It is shown how the activation volume associated with diffusion can be obtained directly from simulations at a single pressure, avoiding approximations that are typically invoked. Published by AIP Publishing.

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