Water as a Levy rotor
Abstract
A probability density function describing the angular evolution of a fixed-length atom-atom vector as a L\'{e}vy rotor is derived containing just two dynamical parameters: the L\'{e}vy parameter and a rotational time constant . A L\'{e}vy parameter signals anomalous (non-Brownian) motion. A molecular dynamics simulation of water at 298\,K validates the probability density function for the intra-molecular H--H dynamics of water. The rotational dynamics of water is found to be approximately Brownian at sub-picosecond time intervals but becomes increasingly anomalous at longer times due to hydrogen-bond breaking and reforming. The rotational time constant lies in the range \,ps. The L\'{e}vy rotor model is used to estimate the intra-molecular contribution to the longitudinal nuclear-magnetic-resonance relaxation rate due to dipolar H--H interactions. It is found that contributes \% to the overall relaxation rate of water at room temperature.
Cite
@article{arxiv.2104.12897,
title = {Water as a Levy rotor},
author = {David A. Faux and Arifah A. Rahaman and Peter J. McDonald},
journal= {arXiv preprint arXiv:2104.12897},
year = {2022}
}
Comments
4 pages, 3 figures, for the main paper. Supplementary material included and in the right place