相关论文: Integral equation models for solvent in macromolec…
With rheology applications in mind, we present a fast solver for the time-dependent effective viscosity of an infinite lattice containing one or more neutrally buoyant smooth rigid particles per unit cell, in a two-dimensional Stokes fluid…
We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…
Superlevel partitioning is combined with a simple relaxation procedure to construct an iterative technique for solving equations of statistical equilibrium. In treating an $N$-level model atom, the technique avoids the $N^{3}$ scaling in…
Diffusion magnetic resonance imaging (dMRI) enables non-invasive investigation of tissue microstructure. The Standard Model (SM) of white matter aims to disentangle dMRI signal contributions from intra- and extra-axonal water compartments.…
This paper enhances the Diffuse Interface Method (DIM) for simulating compressible multiphase flows across all Mach numbers by addressing the accuracy challenges posed at low Mach regimes. A correction to the Riemann solver is introduced,…
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this are challenging. Here, we present…
Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
When dealing with shallow water simulations, the velocity profile is often assumed to be constant along the vertical axis. However, since in many applications this is not the case, modeling errors can be significant. Hence, in this work, we…
Two-fluid plasma flow equations describe the flow of ions and electrons with different densities, velocities, and pressures. We consider the ideal plasma flow i.e. we ignore viscous, resistive, and collision effects. The resulting system of…
We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used…
In numerical time-integration with implicit-explicit (IMEX) methods, a within-step adaptable decomposition called residual balanced decomposition is introduced. With this decomposition, the requirement of a small enough residual in the…
The Serre-Green-Naghdi (SGN) equations provide a valuable framework for modelling fully nonlinear and weakly dispersive shallow-water flows. However, their elliptic formulation can considerably increase the computational cost compared to…
In this paper, we present a splitting algorithm to solve multicomponent transport models. These models are related to plasma simulations, in which we consider the local thermodynamic equilibrium and weakly ionised plasma-mixture models that…
We propose a novel method for fast and scalable evaluation of periodic solutions of systems of ordinary differential equations for a given set of parameter values and initial conditions. The equations governing the system dynamics are…
We present a collection of well-conditioned integral equation methods for the solution of electrostatic, acoustic or electromagnetic scattering problems involving anisotropic, inhomogeneous media. In the electromagnetic case, our approach…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
The Half-Space Matching (HSM) method has recently been developed as a new method for the solution of 2D scattering problems with complex backgrounds, providing an alternative to Perfectly Matched Layers (PML) or other artificial boundary…
The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…