Related papers: Osmotic and diffusio-osmotic flow generation at hi…
Microparticles migrate in response to gradients in solute concentration through diffusiophoresis and diffusioosmosis. Merging streams of fluid with distinct solute concentrations is a common strategy for producing a steady concentration…
We introduce a model for ionic electrodiffusion and osmotic water flow through cells and tissues. The model consists of a system of partial differential equations for ionic concentration and fluid flow with interface conditions at deforming…
Physical parameters characterising electrokinetic transport in a confined electrolyte solution are reconstructed from the generic transport coefficients obtained within the classical non-equilibrium statistical thermodynamic framework. The…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
Oscillatory double-diffusive convection (ODDC) (also known as semi- convection) refers to a type of double diffusive instability that occurs in regions of planetary and stellar interiors which have a destabilizing thermal stratification and…
A liquid volume containing dissolved solutes moves through a charged nanofluidic channel under the influence of the concentration gradient of the solutes, non-trivially modulated by the electrostatic interaction between ionic liquid and…
We demonstrate that "moderate" departures from the no-slip hydrodynamic boundary condition (hydrodynamic slip lengths in the nanometer range) can result in a very large enhancement - up to two orders of magnitude- of most interfacially…
Coarse-grained, mesoscale simulations are invaluable for studying soft condensed matter because of their ability to model systems in which a background solvent plays a significant role but is not the primary interest. Such methods generally…
When the concentration of electrolyte solution varies along the channel the forces arise that drag the fluid toward the higher or lower concentration region inducing a flow termed diffusio-osmotic. This article investigates a flow that…
This article presents a multi-physics methodology for the numerical simulation of physical systems that involve the non-linear interaction of multi-phase reactive fluids and elastoplastic solids, inducing high strain-rates and high…
We use a one dimensional symmetric exclusion model to study pressure and osmosis driven flows through molecular-sized channels, such as biological membrane channels and zeolite pores. Analytic expressions are found for the steady-state flow…
Homogenization method is used to analyse the equivalent behavior of transient flow of a passive solute through highly heterogeneous porous media. The flow is governed by a coupled system which includes an elliptic equation and a linear…
We derive from kinetic theory, fluid mechanics, and thermodynamics the minimal continuum-level equations governing the flow of a binary, non-electrolytic mixture in an isotropic porous medium with osmotic effects. For dilute mixtures, these…
Mathematically modeling complex transport phenomena at the molecular level can be a powerful tool for identifying transport mechanisms and predicting macroscopic properties. We use two different stochastic time series models, parameterized…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
We present a thermodynamically consistent phase-field model for simulating fluid transport across semi-permeable membranes, with a particular focus on osmotic pressure effects. The model extends the classical Navier-Stokes-Cahn-Hilliard…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…