Hamiltonian Transformation to Compute Thermo-osmotic Forces

Physical Review Letters
Raman GantiDaan Frenkel

Abstract

If a thermal gradient is applied along a fluid-solid interface, the fluid experiences a thermo-osmotic force. In the steady state, this force is balanced by the gradient of the shear stress. Surprisingly, there appears to be no unique microscopic expression that can be used for computing the magnitude of the thermo-osmotic force. Here we report how, by treating the mass M of the fluid particles as a tensor in the Hamiltonian, we can eliminate the balancing shear force in a nonequilibrium simulation and therefore compute the thermo-osmotic force at simple solid-fluid interfaces. We compare the nonequilibrium force measurement with estimates of the thermo-osmotic force based on computing gradients of the stress tensor. We find that the thermo-osmotic force as measured in our simulations cannot be derived from the most common microscopic definitions of the stress tensor.

References

Aug 5, 2017·Physical Review Letters·Raman GantiDaan Frenkel
Dec 30, 2017·Physical Review Letters·Yawei LiuDaan Frenkel
Jan 26, 2018·PLoS Biology·Dominique ChrétienMalgorzata Rak
Apr 12, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yawei LiuDaan Frenkel

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Citations

May 23, 2019·Chemical Society Reviews·Sophie Marbach, Lydéric Bocquet
May 3, 2020·The Journal of Chemical Physics·S Ramírez-HinestrosaD Frenkel
Oct 3, 2019·The Journal of Chemical Physics·Karel Proesmans, Daan Frenkel
Aug 7, 2019·Physical Review Letters·Pietro AnziniAlberto Parola
Jan 12, 2021·Nanoscale·Wei Qiang ChenAndrey P Jivkov
Jan 30, 2021·Journal of Chemical Theory and Computation·Mark Chaimovich, Aviel Chaimovich
Mar 10, 2021·The Journal of Chemical Physics·Maziar HeidariRobinson Cortes-Huerto
Jan 7, 2022·Nanoscale·Cecilia HerreroLaurent Joly

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