Related papers: Surface reaction-diffusion kinetics on lattice at …
We introduce a simplified technique for incorporating diffusive phenomena into lattice-gas molecular dynamics models. In this method, spatial interactions take place one dimension at a time, with a separate fractional timestep devoted to…
We present results on tagged particle diffusion in a meso-scale lattice model for sheared amorphous material in athermal quasi-static conditions. We find a short time diffusive regime and a long time diffusive regime whose diffusion…
We present and analyse a model for cell signalling processes in biological tissues. The model includes diffusion and nonlinear reactions on the cell surfaces, and both inter- and intracellular signalling. Using techniques from the theory of…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…
The convergent reaction-diffusion master equation (CRDME) was recently developed to provide a lattice particle-based stochastic reaction-diffusion model that is a convergent approximation in the lattice spacing to an underlying…
We present a mathematical study for the development of Multiple Sclerosis in which a spatio-temporal kinetic { theory} model describes, at the mesoscopic level, the dynamics of a high number of interacting agents. We consider both…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
Surfaces serve as highly efficient catalysts for a vast variety of chemical reactions. Typically, such surface reactions involve billions of molecules which diffuse and react over macroscopic areas. Therefore, stochastic fluctuations are…
A upscaled lattice Boltzmann method (LBM) for flow simulations in heterogeneous porous media, at both pore and Darcy scales, is proposed in this paper. In the micro-scale simulations, we model flows using LBM with the modified Guo et al.…
This work presents a general thermodynamic approach to describe particle diffusion on a lattice, a model used to study transport processes in solids and on surfaces. By treating each lattice site as an open thermodynamic system, the effects…
In this paper, we address the modeling issues of cell movement and division with a special focus on the phenomenon of volume exclusion in a lattice-based, exact stochastic simulation framework. We propose a new exact method, called Reduced…
The interactions between diffusing molecules and membrane-bound receptors drive numerous cellular processes. In this work, we develop a spatial model of molecular interactions with membrane receptors by homogenizing the cell membrane and…
Mathematical models are important tools to study the excluded volume effects on reaction-diffusion systems, which are known to play an important role inside living cells. Detailed microscopic simulations with off-lattice Brownian dynamics…
A three-dimensional Multiphysics Lattice Discrete Particle Model (M-LDPM) framework is formulated to investigate the fracture permeability behavior of shale. The framework features a dual lattice system mimicking the mesostructure of the…
We present an exact calculation of the mean first-passage time to a small target on the surface of a 2D or 3D spherical domain, for a molecule performing surface-mediated diffusion. This minimal model of interfacial reactions, which…
The lattice Boltzmann method (LBM) is a popular numerical framework to investigate single and multiphase flow though porous media. For estimation of absolute permeability based on micro-tomographic images of the porous medium, the…
Many mathematical models for biological phenomena, such as the spread of diseases, are based on reaction-diffusion equations for densities of interacting cell populations. We present a consistent derivation of reaction-diffusion equations…
The rate-limiting step of some enzymatic reactions is a physical step, i.e. diffusion. The efficiency of such reactions can be improved through an increase in the arrival rate of the substrate molecules, e.g. by a directed passage of…
While lateral interaction models for reactions at surfaces have steadily gained popularity and grown in terms of complexity, their use in chemical kinetics has been impeded by the low performance of current KMC algorithms. The origins of…
In this paper, we develop a three-dimensional multiple-relaxation-time lattice Boltzmann method (MRT-LBM) based on a set of non-orthogonal basis vectors. Compared with the classical MRT-LBM based on a set of orthogonal basis vectors, the…