相关论文: Robust chemical solver for fully-implicit simulati…
In this paper, we present a methodology to achieve high-fidelity simulations of chemically reacting hypersonic flows and demonstrate our numerical solver's capabilities on a selection of configurations. The numerical tools are developed…
The modelling of electrokinetic flows is a critical aspect spanning many industrial applications and research fields. This has introduced great demand in flexible numerical solvers to describe these flows. The underlying phenomena are…
Vertical equilibrium models have proven to be well suited for simulating fluid flow in subsurface porous media such as saline aquifers with caprocks. However, in most cases the dimensionally reduced model lacks the accuracy to capture the…
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…
We present the advantages of a multiscale modelling strategy for the understanding of systems with charged interfaces. On the one hand, one can simulate a complex system at different levels, depending on the relevant length and time scales…
We present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The particle transport is described using the…
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…
We present the novel numerical model GeoChemFoam, a multiphase reactive transport solver for simulations on complex pore geometries, including microfluidic devices and micro-CT images. The geochemical model includes bulk and surface…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
An accurate modeling of reactive flows in fractured porous media is a key ingredient to obtain reliable numerical simulations of several industrial and environmental applications. For some values of the physical parameters we can observe…
A variety of problems in device and materials design require the rapid forward modeling of Maxwell's equations in complex micro-structured materials. By combining high-order accurate integral equation methods with classical multiple…
Reaction systems are a computational model inspired by the bio-chemical reactions that happen inside biological cells. They have been and currently are studied for their many nice theoretical properties. They are also a useful modeling tool…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
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 propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
Multiphysics incompressible fluid dynamics simulations play a crucial role in understanding intricate behaviors of many complex engineering systems that involve interactions between solids, fluids, and various phases like liquid and gas.…
This paper is concerned with the study of the main wave interactions in a system of conservation laws in geochemical modeling. We study the modeling of the chemical complexes on the rock surface. The presence of stable surface complexes…
We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit…
The capability to accurately predict flood flows via numerical simulations is a key component of contemporary flood risk management practice. However, modern flood models lack the capacity to accurately model flow interactions with linear…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…