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Quantum diffusion in liquid water from ring polymer molecular dynamics.

Thomas F Miller¹, David E Manolopoulos

¹Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, United Kingdom.

The Journal of Chemical Physics

|October 29, 2005

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This summary is machine-generated.

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Quantum mechanical effects enhance water molecule movement, increasing self-diffusion and decreasing relaxation times. This suggests quantum fluctuations reduce liquid water viscosity, impacting molecular dynamics simulations.

Area of Science:

Physical Chemistry
Computational Chemistry
Materials Science

Background:

Understanding molecular motion in liquid water is crucial for various scientific disciplines.
Classical molecular dynamics simulations are widely used but may not fully capture quantum effects.
Accurate modeling of water dynamics is essential for simulating aqueous systems.

Purpose of the Study:

To investigate the translational and orientational motions in liquid water using advanced simulation methods.
To quantify the impact of quantum-mechanical effects on water molecule dynamics.
To analyze system-size scaling effects on the self-diffusion coefficient.

Main Methods:

Employed the ring polymer molecular-dynamics (RPMD) method.
Utilized an extended simple point charge (SPC) model for liquid water.

Related Experiment Videos

Simulated water under ambient conditions.

Main Results:

Quantum-mechanical effects increase the self-diffusion coefficient (D) by approximately 1.5 times.
Quantum effects decrease relaxation times around the principal axes of water molecules by a factor of 1.5.
Extrapolation to infinite system size further increases D by about 1.3 times compared to smaller simulations.
Quantum fluctuations reduce the viscosity of liquid water by approximately one-third.

Conclusions:

Quantum effects significantly influence the dynamics of liquid water, consistent with a Stokes-Einstein model.
The study highlights the importance of including quantum effects for accurate simulations of aqueous systems.
Findings suggest that classical molecular dynamics simulations of limited system size may underestimate water diffusion.