相关论文: The calculation of the diffusion coefficients in t…
This paper presents a diffusion experimental study for ternary lysozyme-Na$_2$SO$_4$-water system, from moderate precipitant concentrations into the supersaturated region and provides a complete set of four diffusion coefficients. These…
The problem of diffusion in a porous medium with a spatially varying porosity is considered. The particular microstructure analyzed comprises a collection of impenetrable spheres, though the methods developed are general. Two different…
We study the interface dynamics of a binary particle mixture in a rotating cylinder numerically. By considering only the particle motion in axial direction, it is shown that the initial dynamics can be well described by a one-dimensional…
The estimation of (n-1)2 interdiffusion coefficients in an n component system requires (n-1) diffusion paths to intersect or pass closely in the (n-1) dimensional space according to the body diagonal diffusion couple method. These…
Diffusion is a fundamental physical phenomenon with critical applications in fields such as metallurgy, cell biology, and population dynamics. While standard diffusion is well-understood, anomalous diffusion often requires complex non-local…
Molecular dynamics simulation of Al/Ni multilayered foils reveals a range of different reaction pathways depending on the temperature of the reaction. At the highest temperatures Fickian interdiffusion dominates the intermixing process. At…
In this article, we study the mixing properties of metastable diffusion processes which possess a Gibbs invariant distribution. For systems with multiple stable equilibria, so-called metastable transitions between these equilibria are…
The diffusion coefficients of Ni DNi and Zr DZr, and also the critical temperature Tc of the system, as results of data analysis from Molecular Dynamics (MD) Simulation, are presented. An NpT-Ensemble of 648 atoms is simulated in a Box with…
We use a diffusion Monte Carlo method to solve the many-body Schr\"odinger equation describing fully-heavy tetraquark systems. This approach allows to reduce the uncertainty of the numerical calculation at the percent level, accounts for…
Diffusion effect on chirality selection in a two-dimensional reaction-diffusion model is studied by the Monte Carlo simulation. The model consists of achiral reactants A which turn into either of the chiral products, R or S, in a solvent of…
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…
Application of diffusion Monte Carlo algorithm in three-body systems is studied. We develop a program and use it to calculate the property of various three-body systems. Regular Coulomb systems such as atoms, molecules and ions are…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
In the present work, we use Mach-Zehnder interferometry to thoroughly investigate the drying dynamics of a 2D confined drop of a charged colloidal dispersion. This technique makes it possible to measure the colloid concentration field…
A moving mesh finite difference method based on the moving mesh partial differential equation is proposed for the numerical solution of the 2T model for multi-material, non-equilibrium radiation diffusion equations. The model involves…
We are interested in the numerical solution of nonsymmetric linear systems arising from the discretization of convection-diffusion partial differential equations with separable coefficients and dominant convection. Preconditioners based on…
We present a novel hybrid computational method to simulate accurately dendritic solidification in the low undercooling limit where the dendrite tip radius is one or more orders of magnitude smaller than the characteristic spatial scale of…
Largely motivated by a number of applications, the van der Waals dispersion coefficients ($C_3$s) of the alkali ions (Li$^+$, Na$^+$, K$^+$ and Rb$^+$), the alkaline-earth ions (Ca$^+$, Sr$^+$, Ba$^+$ and Ra$^+$) and the inert gas atoms…
We describe and discuss the properties of three numerical methods for solving the diffusion equation for the transport of the chemical species and of the angular momentum in stellar interiors. We study through numerical experiments both…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…