Related papers: Electrochemical transport modelling and open-sourc…
The nonlinear electrokinetic response of ionic solutions is important in nanofluidics. However, quantitatively understanding the mechanisms is still a challenging problem because of a lack of analytic approaches. Here, a general framework…
In this paper, we consider flow and transport problems in thin domains. The mathematical model considered in the paper is described by a system of equations for velocity, pressure, and concentration, where the flow is described by the…
Accurately resolving the coupled momentum transfer between the liquid and solid phases of complex fluids is a fundamental problem in multiphase transport processes, such as hydraulic fracture operations. Specifically we need to characterize…
The dynamics of compressible liquid-vapor flow depends sensitively on the microscale behavior at the phase boundary. We consider a sharp-interface approach, and propose a multiscale model to describe liquid-vapor flow accurately, without…
Modeling effective transport properties of 3D porous media, such as permeability, at multiple scales is challenging as a result of the combined complexity of the pore structures and fluid physics - in particular, confinement effects which…
This paper presents a thermodynamically consistent model for multicomponent electrolyte solutions. The first part of this paper derives the general governing equations for nonequilibrium systems within the theory of nonequilibrium…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
This paper presents a novel methodology for the direct numerical modeling and simulation of turbulent flows. The kinetic model equation is firstly extended to turbulent flow with the account of coupled evolution of kinetic, thermal, and…
Multi-phase reactive transport processes are ubiquitous in igneous systems. A challenging aspect of modelling igneous phenomena is that they range from solid-dominated porous to liquid-dominated suspension flows and therefore entail a wide…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
In this paper, we study a model for the transport of an external component, e.g., a surfactant, in variably saturated porous media. We discretize the model in time and space by combining a backward Euler method with the linear Galerkin…
Reaction-diffusion processes are the foundational model for a diverse range of complex systems, ranging from biochemical reactions to social agent-based phenomena. The underlying dynamics of these systems occur at the individual…
Phase field models for two-phase flow with a surfactant soluble in possibly both fluids are derived from balance equations and an energy inequality so that thermodynamic consistency is guaranteed. Via a formal asymptotic analysis, they are…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
In this paper, a thermodynamically consistent phase-field model is proposed to describe the mass transport and reaction processes of multiple species in a fluid. A key feature of this model is that reactions between different species occur…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
This work presents a multidisciplinary mathematical model, as a set of coupled governing equations and auxiliary relations describing the fluid-flow, thermal, and electric fields of partially-ionized plasma with low magnetic Reynolds…