Non-equilibrium molecular dynamics of steady-state fluid transport through a 2D membrane driven by a concentration gradient

We use a novel non-equilibrium algorithm to simulate steady-state fluid transport through a two-dimensional (2D) membrane due to a concentration gradient by molecular dynamics (MD) for the first time. We confirm that, as required by the Onsager reciprocal relations in the linear-response regime, the...

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Veröffentlicht in:	The Journal of chemical physics 2023-12, Vol.159 (21)
Hauptverfasser:	Rankin, Daniel J., Huang, David M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Concentration gradient Energy harvesting Equilibrium Membranes Molecular dynamics Simulation Steady state Thermal energy Two dimensional materials
Online-Zugang:	Volltext
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