相关论文: Modeling Chemical Reactors I: Quiescent Reactors

Reactive and elastic cross-sections, and rate coefficients, have been calculated for the S(1D)+ D2 (v=0, j=0) reaction using a modified hyperspherical quantum reactive scattering method. The considered collision energy ranges from the…

The diffusion of a reactant to a binding target plays a key role in many biological processes. The reaction-radius at which the reactant and target may interact is often a small parameter relative to the diameter of the domain in which the…

We investigate a nonlinear parabolic partial differential equation whose boundary conditions contain a single control input. This model describes a chemical reaction of the type ``$A \to $ product'', occurring in a dispersed flow tubular…

A novel second order family of explicit stabilized Runge-Kutta-Chebyshev methods for advection-diffusion-reaction equations is introduced. The new methods outperform existing schemes for relatively high Peclet number due to their favorable…

We investigate the nonequilibrium stationary states of systems consisting of chemical reactions among molecules of several chemical species. To this end we introduce and develop a stochastic formulation of nonequilibrium thermodynamics of…

We derive a model for the non-isothermal reaction-diffusion equation. Combining ideas from non-equilibrium thermodynamics with the energetic variational approach we obtain a general system modeling the evolution of a non-isothermal chemical…

Mathematical analysis of mass action models of large complex chemical systems is typically only possible if the models are reduced. The most common reduction technique is based on quasi-steady state assumptions. To increase the accuracy of…

Reaction diffusion systems describe the behaviour of dynamic, interacting, particulate systems. Quantum stochastic processes generalise Brownian motion and Poisson processes, having operator valued It\^{o} calculus machinery. Here it is…

We focus on an efficient approach for quantification of uncertainty in complex chemical reaction networks with a large number of uncertain parameters. Parameter dimension reduction is accomplished by computing an active subspace that…

In networks of nonlinear oscillators, symmetries place hard constraints on the system that can be exploited to predict universal dynamical features and steady-states, providing a rare generic organizing principle for far-from-equilibrium…

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…

We study one-dimensional reaction-diffusion models described by master equations and their associated two-state quantum Hamiltonians. By choosing appropriate rates, the equations of motion decouple into certain subsets. We solve the first…

The time-global existence of unique smooth positive solutions to the reaction diffusion equations of the Keener-Tyson model for the Belousov-Zhabotinsky reaction in the whole space is established with bounded non-negative initial data.…

This paper analyses of a stochastic model of a chemical reaction network with three types of chemical species ${\cal R}$, ${\cal M}$ and ${\cal U}$ that interact to transform a flow of external resources, the chemical species ${\cal Q}$, to…

We study the long-time behavior of the solutions of a two-component reaction-diffusion system on the real line, which describes the basic chemical reaction $A <=> 2 B$. Assuming that the initial densities of the species $A, B$ are bounded…

A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…

The long-time behavior of a reaction-diffusion front between one static (e.g. porous solid) reactant A and one initially separated diffusing reactant B is analyzed for the mean-field reaction-rate density R(\rho_A,\rho_B) =…

We consider the quantum reaction-diffusion dynamics in $d$ spatial dimensions of a Fermi gas subject to binary annihilation reactions $A+A \to \emptyset$. These systems display collective nonequilibrium long-time behavior, which is…

We obtain bounds on the Kullback--Leibler divergence to equilibrium for mass-action chemical reaction networks (CRNs) with equilibrium. The associated decay rates are characterized in terms of the singular values of the stoichiometric…

In this paper we study the local instability to the boundary equilibria and the local stability to the positive equilibria for some chemical reaction-diffusion systems. We first analyze a three-species system with boundary equilibria in…