期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 327, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molliq.2020.114788
关键词
Water; External electric fields; Self-diffusivity; Dynamical properties
资金
- Science Foundation Ireland [17/NSFC/5229]
- Science Foundation Ireland (SFI) [17/NSFC/5229] Funding Source: Science Foundation Ireland (SFI)
In non-equilibrium molecular-dynamics simulations of liquid water, it was found that static electric fields reduce self-diffusion while oscillating fields enhance it, especially at high frequencies and outside the supercooled region.
Non-equilibrium molecular-dynamics simulations of liquid water have been performed in the canonical ensemble in the presence of both external static and oscillating electric fields of (r.m.s.) intensities 0.05V/A and 0.10V/A, with oscillating-field frequencies 50, 100 and 200 GHz. The rigid potential model TIP4P/2005 was used, and NEMD simulations were performed, including in the supercooled region, at temperatures ranging from 200 to 310 K. Significant alterations in the percentage dipole alignment and self-diffusion constant were found vis-avis zero-field conditions, as well as shifting of the probability distribution of individual molecular selfdiffusivities. For instance, the application of static fields was typically found to reduce the self-diffusion of liquid water, effectively due to some extent of `dipole-locking', or suppression of rotational motion, whilst diffusivity was found to be enhanced in oscillating fields, especially at high frequencies and outside the supercooled region. (C) 2020 Published by Elsevier B.V.
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