What question did this study set out to answer?

To calculate and compare the shear viscosity of n-butane across dense liquid and supercritical fluid states using equilibrium and non-equilibrium molecular dynamics.

May 1, 1987Molecular Physics

The shear viscosity of n-butane by equilibrium and non-equilibrium molecular dynamics

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Authors

GMGeorges MaréchalUniversity of Messina JRJ-P. RyckaertUniversité Libre de Bruxelles ABA. BellemansVrije Universiteit Brussel

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Implication

Molecular dynamics simulation demonstrates agreement between equilibrium and non-equilibrium shear viscosity calculations in n-butane, indicating the validity of fictitious field methods.

Key Points

To calculate and compare the shear viscosity of n-butane across dense liquid and supercritical fluid states using equilibrium and non-equilibrium molecular dynamics.
Simulated n-butane systems under periodic boundary conditions using equilibrium molecular dynamics and a non-equilibrium approach applying a weak fictitious external field.
Computed stress autocorrelation functions via the Green-Kubo formula and an averaged non-equilibrium segment subtraction technique over 0.76 ps intervals.
Stress autocorrelation functions from both methods agreed closely over 0.76 ps, with the non-equilibrium subtraction method showing higher statistical precision at times under 0.5 ps.
Stress autocorrelation functions displayed persistent positive tails extending to 3.0 ps in the dense liquid and 1.5 ps in the supercritical fluid, contributing non-negligibly to total viscosity.
The equilibrium Green-Kubo method provided greater computational efficiency for capturing long correlation times than the non-equilibrium subtraction technique.

Cite This Study

Maréchal et al. (1987) studied this question.

synapsesocial.com/papers/6a8d11e71ce7d2d7789066d1 https://doi.org/10.1080/00268978700100971

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Implication

Molecular dynamics simulation demonstrates agreement between equilibrium and non-equilibrium shear viscosity calculations in n-butane, indicating the validity of fictitious field methods.

The shear viscosity of n-butane by equilibrium and non-equilibrium molecular dynamics

Discussion

Member takes

Implication

Key Points

Cite This Study

The shear viscosity of n-butane by equilibrium and non-equilibrium molecular dynamics

Discussion

Member takes

Implication

Key Points

Cite This Study

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Also Consider