Challenges in modelling diffusiophoretic transport

Abstract

The methodology to simulate transport phenomena in bulk systems is well-established. In contrast, there is no clear consensus about the choice of techniques to model cross-transport phenomena and phoretic transport, mainly because some of the hydrodynamic descriptions are incomplete from a thermodynamic point of view. In the present paper, we use a unified framework to describe diffusio-osmosis(phoresis), and we report non-equilibrium Molecular Dynamics (NEMD) on such systems. We explore different simulation methods to highlight some of the technical problems that arise in the calculations. For diffusiophoresis, we use two NEMD methods: boundary-driven and field-driven. Although the two methods should be equivalent in the limit of very weak gradients, we find that finite Peclet-number effects are much stronger in boundary-driven flows than in the case where we apply fictitious color forces.

References in corpus (12)

• Nanofluidics, from bulk to interfaces
• Giant amplification of interfacially driven transport by hydrodynamic slip: diffusio-osmosis and beyond
• What controls thermo-osmosis? Molecular simulations show the critical role of interfacial hydrodynamics
• Molecular Simulation of Thermo-osmotic slip
• Molecular dynamics simulation of electrokinetic flow of an aqueous electrolyte solution in nanochannels
• Labyrinthine water flow across multilayer graphene-based membranes: molecular dynamics versus continuum predictions
• Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations
• Better than counting: Density profiles from force sampling
• Pressure Gradients Fail to Predict Diffusio-Osmosis
• Microscopic Marangoni flows cannot be predicted on the basis of pressure gradients
• Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations
• Studying polymer diffusiophoresis with Non-Equilibrium Molecular Dynamics

Cited by in corpus (3)

• Staggered Scheme for the Compressible Fluctuating Hydrodynamics of Multispecies Fluid Mixtures
• Diffusiophoresis in a Near-critical Binary Fluid Mixture
• Isothermal transport of a near-critical binary fluid mixture through a capillary tube with the preferential adsorption