Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water Article Swipe

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Activation energy Arrhenius plot Diffusion Arrhenius equation Thermodynamics Decomposition Liquid water Effective diffusion coefficient Activation barrier Materials science Plot (graphics) Energy (signal processing) Chemistry Statistical physics Physical chemistry Physics Computational chemistry Mathematics Quantum mechanics Statistics Magnetic resonance imaging Organic chemistry Medicine Radiology Density functional theory

Zeke A. Piskulich , Oluwaseun O. Mesele , Ward H. Thompson ·

YOU? · · 2017 · Open Access · · DOI: https://doi.org/10.1063/1.4997723 · OA: W2763324728

General approaches for directly calculating the temperature dependence of dynamical quantities from simulations at a single temperature are presented. The method is demonstrated for self-diffusion and OH reorientation in liquid water. For quantities which possess an activation energy, e.g., the diffusion coefficient and the reorientation time, the results from the direct calculation are in excellent agreement with those obtained from an Arrhenius plot. However, additional information is obtained, including the decomposition of the contributions to the activation energy. These results are discussed along with prospects for additional applications of the direct approach.