Related papers: Numerical simulation of self-oscillating catalytic…
We have developed a simulation tool to model self-limited processes such as atomic layer deposition and atomic layer etching inside reactors of arbitrary geometry. In this work, we have applied this model to two standard types of cross-flow…
Dispersion curves to a oscillatory reaction-diffusion system with the self-consistent flow have obtained by means of numerical calculations. The flow modulates the shape of dispersion curves and characteristics of traveling waves. The point…
Autocatalytic reaction fronts between reacted and unreacted species may propagate as solitary waves, namely at a constant front velocity and with a stationary concentration profile, resulting from a balance between molecular diffusion and…
A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with…
Estimating the heat loads on re-entry vehicles is a crucial part of preparing for atmospheric re-entry manoeuvres. Re-entry flows at high altitudes are in the rarefied regime and are governed by high enthalpies and thermodynamic…
To capture the dynamic behaviors of reaction-subdiffusion in flow fields, in the present paper we analyze a simple monomolecular conversion A $\rightarrow$ B. We derive the corresponding master equations for the distribution of A and B…
The kinetic processes in nanoparticle-based catalysis are dominated by large fluctuations and spatiotemporal heterogeneities, in particular for diffusion-influenced reactions which are far from equilibrium. Here, we report results from…
We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two…
Every mathematical model describing physical phenomena is an approximation to model reality, hence has its limitations. Depending on characteristic values of the variables in the model, different aspects of the model and, e.g.,…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Multistep catalytic reactions use two different catalysts for the $A\to B$ and the subsequent $B\to C$ reaction, respectively. Often the employed catalysts are chemically incompatible, such as acid-base systems, which prohibits simple…
Palladium (Pd) catalysts have been extensively studied for the direct synthesis of H2O through the hydrogen oxidation reaction at ambient conditions. This heterogeneous catalytic reaction not only holds considerable practical significance…
A system formed by a crowded environment of catalytic obstacles and complex oscillatory chemical reactions is inquired. The obstacles are static spheres of equal radius, which are placed in a random way. The chemical reactions are carried…
The family of autonomous reaction-diffusion models on a one-dimensional lattice with boundaries is studied. By autonomous, it is meant that the evolution equation for n-point functions contain only n- or less- point functions. It is shown…
Plasma jets produced by direct-current (DC) non-transferred arc plasma torches, at the core of technologies ranging from spray coating to pyrolysis, present intricate dynamics due to the coupled interaction of fluid flow, thermal, and…
We study a system of self-propelled disks that perform run-and-tumble motion, where particles can adopt more than one internal state. One of those internal states can be transmitted to another particle if the particle carrying this state…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
Autocatalytic reaction system with a small number of molecules is studied numerically by stochastic particle simulations. A novel state due to fluctuation and discreteness in molecular numbers is found, characterized as extinction of…
We discuss stationary concentrations of reactants in an A + B -> 0 reaction under subdiffusion and show that they are described by stationary reaction-diffusion equations with a nonlinear diffusion term. We consider stationary profiles of…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…