相关论文: Robust chemical solver for fully-implicit simulati…

Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…

We describe an exact and highly efficient numerical algorithm for solving a special but important class of convection-diffusion equations. These equations occur in many problems in physics, chemistry, or biology, and they are usually hard…

We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of…

An existing phase-field model of two immiscible fluids with a single soluble surfactant present is discussed in detail. We analyze the well-posedness of the model and provide strong evidence that it is mathematically ill-posed for a large…

A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…

In this work, we consider fluid-structure interaction simulation with nonlinear hyperelastic models in the solid part. We use a partitioned approach to deal with the coupled nonlinear fluid-structure interaction problems. We focus on…

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…

Soft solids in fluids find wide range of applications in science and engineering, especially in the study of biological tissues and membranes. In this study, an Eulerian finite volume approach has been developed to simulate fully resolved…

A second-order-accurate finite volume method, hybridized by blending an extended double-flux algorithm and a traditionally conservative scheme, is developed. In this scheme, hybrid convective fluxes as well as hybrid interpolation…

Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…

An iterative scheme is presented to solve analytically the relativistic fluid dynamics equations. The scheme is applied to longitudinal expansion, transversal symmetric and transversal asymmetric (triaxial) expansion as well. Within this…

For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open…

Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…

We consider a sharp-interface approach for the inviscid isothermal dynamics of compressible two-phase flow, that accounts for phase transition and surface tension effects. To fix the mass exchange and entropy dissipation rate across the…

Flows in rivers can be strongly affected by obstacles to flow or artificial structures such as bridges, weirs and dams. This is especially true during floods, where significant backwater effects or diversion of flow out of bank can result.…

We develop and harness a phase field simulation method to study liquid filling on grooved surfaces. We consider both short-range and long-range liquid-solid interactions, with the latter including purely attractive and repulsive…

Chemical modelling serves two purposes in dynamical models: accounting for the effect of microphysics on the dynamics and providing observable signatures. Ideally, the former must be done as part of the hydrodynamic simulation but this…

Continuum equations are ubiquitous in physical modelling of elastic, viscous, and viscoelastic systems. The equations of continuum mechanics take nontrivial forms on curved surfaces. Although the curved surface formulation of the continuum…

We discuss an effective Polyakov loop model for QCD thermodynamics with a chemical potential. Using high temperature expansion techniques the partition sum is mapped exactly onto the partition sum of a flux model. In the flux representation…

This work explores the capability of simulating complex fluid flows by directly solving the Boltzmann equation. Due to the high-dimensionality of the governing equation, the substantial computational cost of solving the Boltzmann equation…