Journal article

Viscoelasticity of liquid water investigated using molecular dynamics simulations

Timothy J O'Sullivan, Sridhar K Kannam, Debadi Chakraborty, Billy D Todd, John E Sader

PHYSICAL REVIEW FLUIDS | AMER PHYSICAL SOC | Published : 2019

Abstract

Real liquids exhibit a viscoelastic response when excited mechanically to deform at sufficiently high frequency. We use classical nonequilibrium molecular dynamics simulations to calculate the linear viscoelastic response of extended simple point charge (SPC/E) water under both shear and elongation, for frequencies between 50 GHz and 10 THz and temperatures spanning the liquid phase of water at atmospheric pressure. These simulations are validated using equilibrium simulations that make use of Green-Kubo relations. Data up to and including 2 THz is fit to a single relaxation time linear Maxwell model, to facilitate comparison with reported experiments. We find that the resulting elastic modu..

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University of Melbourne Researchers

Grants

Awarded by ARC Centre of Excellence in Exciton Science


Funding Acknowledgements

We thank Dr. Pieter in 't Veld for his help in understanding the implementation of the SLLOD equations of motion in LAMMPS. This work was supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Research Council grants scheme, the ARC Centre of Excellence in Exciton Science (Grant No. CE170100026), and the Government of Western Australia.