Related papers: Quantized Method Solution for Various Fluid-Solid …
In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical consequences in the common cases that the packing contribution…
We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct…
A singularly perturbed linear system of second order ordinary differential equations of reaction-diffusion type with given boundary conditions is considered. The leading term of each equation is multiplied by a small positive parameter.…
In this study, the multiple solutions of Nonlinear Coupled Constitutive Relation (NCCR) model are firstly observed and a way for identifying the physical solution is proposed. The NCCR model proposed by Myong is constructed from the…
Colloidal model systems allow studying crystallization kinetics under fairly ideal conditions with rather well characterized pair interactions and minimized external influences. In complementary approaches therefore experiment, analytic…
We propose a model based on quantum molecular dynamics (QMD) incorporated with statistical decay model (SDM) to describe various nuclear reactions in an unified way. In this first part of the work, the basic ingredients of the model are…
State-of-the-art models for aerosol particle nucleation and growth from a cooling vapor primarily use a nodal method to numerically solve particle growth kinetics. In this method, particles that are smaller than the critical size are…
We present theoretical approaches to high energy nuclear collisions in detail putting a special emphasis on technical aspects of numerical simulations. Models include relativistic hydrodynamics, Monte-Carlo implementation of…
Stochastic chemical systems with diffusion are modeled with a reaction-diffusion master equation. On a macroscopic level, the governing equation is a reaction-diffusion equation for the averages of the chemical species. On a mesoscopic…
It is shown that a hot relativistic fluid could be viewed as a collection of self-interacting quantum objects. They obey a nonlinear equation which is a modification of the quantum equation obeyed by elementary constituents of the fluid. A…
We study the numerical behaviour of a particle method for gradient flows involving linear and nonlinear diffusion. This method relies on the discretisation of the energy via non-overlapping balls centred at the particles. The resulting…
We study the weak solvability of a nonlinearly coupled system of parabolic and pseudo-parabolic equations describing the interplay between mechanics, chemical reactions, diffusion and flow in a mixture theory framework. Our approach relies…
Partial differential equations can be used to model many problems in several fields of application including, e.g., fluid mechanics, heat and mass transfer, and electromagnetism. Accurate discretization methods (e.g., finite element or…
Purpose - This paper continues the development of a comprehensive methodology for fully resolved numerical simulations of fusion deposition modeling. Design/methodology/approach - A front-tracking/finite volume method introduced in Part I…
Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…
Stochastic diffusion equations are crucial for modeling a range of physical phenomena influenced by uncertainties. We introduce the generalized finite difference method for solving these equations. Then, we examine its consistency,…
Open biochemical systems of interacting molecules are ubiquitous in life-related processes. However, established computational methodologies, like molecular dynamics, are still mostly constrained to closed systems and timescales too small…
The Virtual Element Method for diffusion-convection-reaction problems is considered. In order to design a quasi-robust scheme also in the convection-dominated regime, a Continuous Interior Penalty approach is employed. Due to the presence…
A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on…
This article investigates the non-stationary reaction-diffusion-advection equation, emphasizing solutions with internal layers and the associated inverse problems. We examine a nonlinear singularly perturbed partial differential equation…