English

Water as a Levy rotor

Chemical Physics 2022-01-05 v2 Other Condensed Matter

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 α\alpha and a rotational time constant τ\tau. A L\'{e}vy parameter α ⁣< ⁣2\alpha\!<\!2 signals anomalous (non-Brownian) motion. A molecular dynamics simulation of water at 298\,K validates the probability density function for the intra-molecular 1^1H--1^1H 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 8 ⁣< ⁣τ ⁣< ⁣118 \! < \! \tau \! < \! 11\,ps. The L\'{e}vy rotor model is used to estimate the intra-molecular contribution to the longitudinal nuclear-magnetic-resonance relaxation rate R1,intraR_{1,{\rm intra}} due to dipolar 1^1H--1^1H interactions. It is found that R1,intraR_{1,{\rm intra}} contributes 65±765\,\pm 7\% to the overall relaxation rate of water at room temperature.

Keywords

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

R2 v1 2026-06-24T01:32:40.482Z