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RESEARCH ARTICLE
Contents Vol 73(8)

Effects of Hydrogen Bonding on the Rotational Dynamics of Water-Like Molecules in Liquids: Insights from Molecular Dynamics Simulations

W. A. Monika Madhavi A B , Samantha Weerasinghe https://orcid.org/0000-0003-4807-5784 C and Konstantin I. Momot https://orcid.org/0000-0002-5695-153X A D
+ Author Affiliations
- Author Affiliations

A School of Chemistry and Physics, Queensland University of Technology (QUT), GPO Box 2434, Brisbane, Qld 4001, Australia.

B Department of Physics, University of Colombo, Colombo 03, Sri Lanka.

C Department of Chemistry, University of Colombo, Colombo 03, Sri Lanka.

D Corresponding author. Email: k.momot@qut.edu.au

Australian Journal of Chemistry 73(8) 734-742 https://doi.org/10.1071/CH19537
Submitted: 21 October 2019  Accepted: 27 April 2020   Published: 25 May 2020

Abstract

Rotational motion of molecules plays an important role in determining NMR spin relaxation properties of liquids. The textbook theory of NMR spin relaxation predominantly uses the assumption that the reorientational dynamics of molecules is described by a continuous time rotational diffusion random walk with a single rotational diffusion coefficient. Previously we and others have shown that reorientation of water molecules on the timescales of picoseconds is not consistent with the Debye rotational-diffusion model. In particular, multiple timescales of molecular reorientation were observed in liquid water. This was attributed to the hydrogen bonding network in water and the consequent presence of collective rearrangements of the molecular network. In order to better understand the origins of the complex reorientational behaviour of water molecules, we carried out molecular dynamics (MD) simulations of a liquid that has a similar molecular geometry to water but does not form hydrogen bonds: hydrogen sulfide. These simulations were carried out at T = 208 K and p = 1 atm (~5 K below the boiling point). Ensemble-averaged Legendre polynomial functions of hydrogen sulfide exhibited a Gaussian decay on the sub-picosecond timescale but, unlike water, did not exhibit oscillatory behaviour. We attribute these differences to hydrogen sulfide’s absence of hydrogen bonding.


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