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Expanding the calculation of activation volumes: Self-diffusion in liquid water
Zeke A Piskulich1, Oluwaseun O Mesele1, Ward H Thompson1
1Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, USA.
Abstract:
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.
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