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Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
The magnetic focusing of electrons has proven its utility in fundamental studies of electron transport. Here we report the direct imaging of magnetic focusing of electron waves, specifically in a two-dimensional electron gas (2DEG). We see…
We present two approaches for describing chemical reactions taking place in fluid phase. The first method mirrors the usual derivation of the hydrodynamic equations of motion by relating conserved---or to account for chemical reactions,…
Motivated by recent experiments, we present a theoretical investigation of how the electro-osmotic flow occurring in a capillary is modified when its charged surfaces are coated by charged polymers. The theoretical treatment is based on a…
We introduce a theoretical and numerical method to investigate the properties of electro-osmotic flows under conditions of extreme confinement. The present approach, aiming to provide a simple modeling of electrolyte solutions described as…
One challenge in developing the next generation of lithium-ion batteries is the replacement of organic electrolytes, which are flammable and most often contain toxic and thermally unstable lithium salts, with safer, environmentally friendly…
AC Electroosmosis (ACEO) has many advantages such as low power consumption, non-moving parts, and easy to integrate etc., so it is widely used for low concentration microfluid manipulation in low frequency range. Classical ACEO theory…
The paper presents an novel electric triple layer(ETL) model as an improved model of electrical double layer(EDL) to predict electroosmosis flow rate on the electrode surface at low frequency. The predicted slip velocity based on classical…
The paper presents an novel electric triple layer(ETL) model as an improved model of electrical double layer(EDL) to predict electroosmosis flow rate on the electrode surface at low frequency. The predicted slip velocity based on classical…
Flow matching is a recent state-of-the-art framework for generative modeling based on ordinary differential equations (ODEs). While closely related to diffusion models, it provides a more general perspective on generative modeling. Although…
Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential. Electrocatalysis can be applied to generate…
An open-source library called EOF which provides efficient two-way coupling between the finite element multi-physics simulation software Elmer and computational fluid dynamics software OpenFOAM is presented. Library controls interpolation…
We propose a model for the coupling of flow and transport equations with porous membrane-type conditions on part of the boundary. The governing equations consist of the incompressible Navier--Stokes equations coupled with an…
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…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
Under a thermodynamic gradient, for example, the concentration or temperature gradients, the colloidal particles immersed in the solvent can exhibit a directional migration along or against the gradient -- phoresis, a cross transport…
The first-order reversal curve (FORC) method for analysis of systems undergoing hysteresis is applied to dynamical models of electrochemical adsorption. In this setting, the method can not only differentiate between discontinuous and…
We apply dynamic mode decomposition (DMD) and proper orthogonal decomposition (POD) methods to flows in highly-heterogeneous porous media to extract the dominant coherent structures and derive reduced-order models via Galerkin projection.…
Senior dialkyl sulfoxides constitute interest in the context of biomedical sciences due to their abilities to penetrate phospholipid bilayers, dissolve drugs, and serve as cryoprotectants. Intermolecular interactions with water, a paramount…
Efficient water transport through nanostructure membranes is essential for advancing filtration and desalination technologies. In this study, we investigate the flow of water through molybdenum disulfide (MoS$_{2}$) nanopores of varying…