Sensitivity of gas-grain chemical models to surface reaction barriers

Mathematical Modeling of Fluorination Reaction of Uranium Dioxide and Evaluation of Existing Gas-Solid Reaction Models

Gas Absorption with Chemical Reaction in Turbulent Flow

In order to increase the rate of gas absorption, chemical reaction in the liquid phase is considered. The purpose of this paper was to simulate gas absorption process by a liquid film over a spherical packing incorporating eddy viscosity and diffusivity. Second order chemical reaction for two different cases (fast and slow) were considered. The system partial differential equations obtained...

From atomistic lattice-gas models for surface reactions to hydrodynamic reaction-diffusion equations.

Atomistic lattice-gas models for surface reactions can accurately describe spatial correlations and ordering in chemisorbed layers due to adspecies interactions or due to limited mobility of some adspecies. The primary challenge in such modeling is to describe spatiotemporal behavior in the physically relevant "hydrodynamic" regime of rapid diffusion of (at least some) reactant adspecies. For s...

Sensitivity and Robustness in Chemical Reaction Networks

For a wide class of chemical reaction networks, including all those governed by detailed balanced mass-action kinetics, we examine the robustness of equilibrium species concentrations against fluctuations in the overall reactant supply. In particular, we present lower bounds on the individual species-concentration sensitivities that derive from reaction network structure alone, independent of k...

Sensitivity analysis for chemical models.

Chemists routinely create models of reaction systems to understand reaction mechanisms, kinetic properties, process yields under various operating conditions, or the impact of chemicals on man and the environment. As opposed to concise physical laws, these models are attempts to mimic the system by hypothesizing, extracting, and encoding system features (e.g. a potentially relevant reaction pat...