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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 119, 2021 - Issue 19-20: Special Issue in honour of Michael L. Klein FRS
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Klein Special Issue: New View

A new boundary driven NEMD scheme for heat and particle diffusion in binary mixtures

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Article: e1892849 | Received 24 Jan 2021, Accepted 11 Feb 2021, Published online: 15 Mar 2021
 

Abstract

A new method for Boundary Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) simulation is presented. It allows the simultaneous imposition of both a constant temperature and concentration gradient. By varying the strength of the imposed gradients and obtaining stationary values of the mass and energy flux, this new technique can be used to extract the Onsager transport coefficients directly. We demonstrate the setup and measure explicitly the Soret and Dufour effects for a binary mixture of Argon and Krypton. We compare the Soret coefficient computed using this new scheme against the experimentally inspired protocol where the system has no mass current. However, this method is limited to only an estimate of the Soret coefficient rendered inefficient due to the poor signal-to-noise ratio and cannot give the transport coefficients explicitly. The new technique allows for accurate measurements of non-zero flux values and, if run in the linear response domain, the full set of transport coefficients can be extracted directly. We also speculate about how this scheme could be applied to more complex systems with applications for polymer separations and biological activities.

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Acknowledgments

We are delighted to dedicate this small contribution in non-equilibrium molecular simulation to Mike Klein who has just achieved his 80 years. We wish he will continue to share with us his human and scientific wisdom for many years to come. This work is supported by grants from the Welch Foundation F-1896 and from the NIH GM059796.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work is supported by grants from the Welch Foundation F-1896 and from the Foundation for the National Institutes of Health (NIH) GM059796.

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