Loading...
Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water
Piskulich, Zeke A. Mesele, Oluwaseun O. Thompson, Ward H.
Piskulich, Zeke A.
Mesele, Oluwaseun O.
Thompson, Ward H.
Citations
Altmetric:
Abstract
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.
Description
See also: The Journal of Chemical Physics 145 (13), 134107 (2016).
The following article appeared in Piskulich, Z. A., Mesele, O. O., & Thompson, W. H. (2017). Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water. The Journal of Chemical Physics, 147(13), 134103. and may be found at https://aip.scitation.org/doi/10.1063/1.4997723.
Date
2017-10-03
Journal Title
Journal ISSN
Volume Title
Publisher
AIP Publishing
Collections
Research Projects
Organizational Units
Journal Issue
Keywords
Citation
Piskulich, Z. A., Mesele, O. O., & Thompson, W. H. (2017). Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water. The Journal of Chemical Physics, 147(13), 134103.