Related papers: Electrochemical transport modelling and open-sourc…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
A new computational method is presented for study suspensions of charged soft particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins and porous particles…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
The most common mathematical models for electrolyte flows are based on the dilute solution assumption, leading to a coupled system of the Nernst--Planck--Poisson drift-diffusion equations for ion transport and the Stokes resp.…
In this paper, we present the derivation of a multicontinuum model for the coupled flow and transport equations by applying multicontinuum homogenization. We perform the multicontinuum expansion for both flow and transport solutions and…
We consider the stochastic electrokinetic flow in a smooth bounded domain $\mathcal{D}$, modelled by a Nernst-Planck-Navier-Stokes system with a blocking boundary conditions for ionic species concentrations, perturbed by multiplicative…
Efficient discovery of electrocatalysts for electrochemical energy conversion reactions is of utmost importance to combat climate change. With the example of the oxygen reduction reaction we show that by utilising a data-driven discovery…
Modeling and direct numerical simulation of particle-laden flows have a tremendous variety of applications in science and engineering across a vast spectrum of scales from pollution dispersion in the atmosphere, to fluidization in the…
Electrokinetic in-situ recovery is an alternative to conventional mining, relying on the application of an electric potential to enhance the subsurface flow of ions. Understanding the pore-scale flow and ion transport under electric…
In this paper we present a mathematical model and a numerical workflow for the simulation of a thermal single-phase flow with reactive transport in porous media, in the presence of fractures. The latter are thin regions which might behave…
Systems biology and whole-cell modelling are demanding increasingly comprehensive mathematical models of cellular biochemistry. These models require the development of simplified models of specific processes which capture essential…
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
Electrochemistry is the underlying mechanism in a variety of energy conversion and storage systems, and it is well known that the composition, structure, and properties of electrochemical materials near active interfaces often deviates…
This chapter reviews the differential geometry-based solvation and electrolyte transport for biomolecular solvation that have been developed over the past decade. A key component of these methods is the differential geometry of surfaces…
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…
To describe complex flow systems accurately, it is in many cases important to account for the properties of fluid flows on a microscopic scale. In this work, we focus on the description of liquid-vapor flow with a sharp interface between…
We develop a comprehensive continuum model capable of treating both electrostatic and structural interactions in liquid dielectrics. Starting from a two-order parameter description in terms of charge density and polarization, we derive a…
This paper introduces Eilmer, a general-purpose open-source compressible flow solver developed at the University of Queensland, designed to support research calculations in hypersonics and high-speed aerothermodynamics. Eilmer has a broad…
We are interested in exploring interacting particle systems that can be seen as microscopic models for a particular structure of coupled transport flux arising when different populations are jointly evolving. The scenarios we have in mind…