Related papers: Surface reaction-diffusion kinetics on lattice at …
The Cellular Potts Model (CPM) is a robust, cell-level methodology for simulation of biological tissues and morphogenesis. Both tissue physiology and morphogenesis depend on diffusion of chemical morphogens in the extra-cellular fluid or…
Computation of vorticity in conjunction with the strain rate tensor, plays an important role in fluid mechanics in vortical structure identification and in the modeling of various complex fluids. For the simulation of flows accompanied by…
The change from the diffusion-limited to the reaction-limited cooperative behaviour in reaction-diffusion systems is analysed by comparing the universal long-time behaviour of the coagulation-diffusion process on a chain and on the Bethe…
Over the past few decades, tremendous progress has been made in the development of particle-based discrete simulation methods versus the conventional continuum-based methods. In particular, the lattice Boltzmann (LB) method has evolved from…
Subdiffusion has been proposed as an explanation of various kinetic phenomena inside living cells. In order to fascilitate large-scale computational studies of subdiffusive chemical processes, we extend a recently suggested mesoscopic model…
Mathematical models describing the spatial spreading and invasion of populations of biological cells are often developed in a continuum modelling framework using reaction-diffusion equations. While continuum models based on linear diffusion…
The behavior of a Lattice Monte Carlo algorithm (if it is designed correctly) must approach that of the continuum system that it is designed to simulate as the time step and the mesh step tend to zero. However, we show for an algorithm for…
Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the…
We present models of surfaces of crystals in an environment where molecular beam epitaxy (MBE) and related methods of crystal growth like atomic layer epitaxy (ALE) can be performed. Besides detailed models of reconstructed (001) surfaces…
Diffusion in a two-species 2D system has been simulated using a lattice approach. Rodlike particles were considered as linear $k$-mers of two mutually perpendicular orientations ($k_x$- and $k_y$-mers) on a square lattice. These $k_x$- and…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
We couple a free solute diffusion model to a model of crystal surface growth represented by, but not limited to, a (2 + 1)-dimensional solid-on-solid (SOS) model confined by a flat surface. We use kinetic Monte Carlo (KMC) with dissolution…
These are lecture notes of a course that I gave to people doing research for their Ph.D. thesis in theoretical chemistry or spectroscopy. The course was given on December 9-13, 2002, in Han-sur-Lesse, Belgium. The lecture notes start with…
The development of high-efficiency porous catalyst membranes critically depends on our understanding of where the majority of the chemical conversions occur within the porous structure. This requires mapping of chemical reactions and mass…
Developments in dynamical systems theory provides new support for the macroscale modelling of pdes and other microscale systems such as Lattice Boltzmann, Monte Carlo or Molecular Dynamics simulators. By systematically resolving subgrid…
The effective mixing behavior of solutes in porous media is fundamentally connected to the development of a local mixing interface between the two initial solutions, which is characterized by a complex lamellar structure. The deformation of…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
The first off-lattice Monte Carlo kinetics model of interstellar dust-grain surface chemistry is presented. The positions of all surface particles are determined explicitly, according to the local potential minima resulting from the…
In order to grasp the features arising from cellular discreteness and individuality, in large parts of cell tissue modelling agent-based models are favoured. The subclass of off-lattice models allows for a physical motivation of the…
By means of the multicomponent Shan-Chen lattice Boltzmann method (LBM), we investigate the multiphase flow through porous media. Despite the excellent accuracy of the LBM, large domains result in unaffordable computational expenses. The…