相关论文: Integral equation models for solvent in macromolec…

We treat the accurate simulation of the calcination reaction in particles, where the particles are large and, thus, the inner-particle processes must be resolved. Because these processes need to be described with coupled partial…

Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…

The discontinuous Galerkin finite element method (DGFEM) developed by Rhebergen et al. (2008) offers a robust method for solving systems of nonconservative hyperbolic partial differential equations but, as we show here, does not…

Despite the growing interest in parallel-in-time methods as an approach to accelerate numerical simulations in atmospheric modelling, improving their stability and convergence remains a substantial challenge for their application to…

We discuss in detail a recently proposed hybrid particle-continuum scheme for complex fluids and evaluate it at the example of a confined homopolymer solution in slit geometry. The hybrid scheme treats polymer chains near the impenetrable…

The aim of this work is to design implicit and semi-implicit high-order well-balanced finite-volume numerical methods for 1D systems of balance laws. The strategy introduced by two of the authors in a previous paper for explicit schemes…

Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…

Solvation free energy is an important quantity in Computational Chemistry with a variety of applications, especially in drug discovery and design. The accurate prediction of solvation free energies of small molecules in water is still a…

Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…

Hydrodynamic models with rain-on-the-grid capabilities are usually computationally expensive. This makes the use of automatic calibration algorithms hard to apply due to the large number of model runs. However, with the recent advances in…

In this work, a coarse-graining method previously proposed by the authors in a companion paper based on solving diffusion equations is applied to CFD-DEM simulations, where coarse graining is used to obtain solid volume fraction, particle…

We develop a computational method based on Dissipative Particle Dynamics (DPD) that introduces solvent hydrodynamic interactions to coarse-grained models of solutes, such as ions, molecules, or polymers. DPD-solvent (DPDS) is a fully…

Non-ideal MHD effects are thought to be a crucial component of the star-formation process. Numerically, several complications render the study of non-ideal MHD effects in 3D simulations extremely challenging and hinder our efforts of…

The present paper deals with the modelling of rapid transients at partially lifted sluice gates from both a mathematical and numerical perspective in the context of the Shallow water Equations (SWE). First, an improved exact solution of the…

Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become very expensive due to the large degree of freedom associated…

We present an efficient discontinuous Galerkin scheme for simulation of the incompressible Navier-Stokes equations including laminar and turbulent flow. We consider a semi-explicit high-order velocity-correction method for time integration…

Mathematical modelling of ionic electrodiffusion and water movement is emerging as a powerful avenue of investigation to provide new physiological insight into brain homeostasis. However, in order to provide solid answers and resolve…

Typical areas of application of explicit dynamics are impact, crash test, and most importantly, wave propagation simulations. Due to the numerically highly demanding nature of these problems, efficient automatic mesh generators and…

The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time…

Increasing spatial and temporal resolution of numerical models continues to propel progress in hydrological sciences, but, at the same time, it has strained the ability of modern automatic calibration methods to produce realistic model…