Model Discrimination in Chemical Kinetics

Adaptive Model Reduction for Chemical Kinetics

An adaptive model reduction algorithm is proposed for systems of ODEs from chemical kinetics. Its goal is to provide an accurate approximation to the solution of these systems faster than could be obtained through straightforward numerical integration. The algorithm approximates a system with a sequence of reduced models, each one appropriate to the dynamics of the system during a period of the...

SUPPLEMENTARY MATERIAL Thermodynamically Consistent Model Calibration in Chemical Kinetics

Thermodynamic Constraints Finite set of thermodynamic conditions We show that, if the Wegscheider conditions are satisfied forM2 = M0 −M1 basis vectors {b(i), i = 1, 2, . . . ,M2} of the null space of S0, whereM0 is the total number of (reversible) reactions in a closed biochemical reaction system with stoichiometry matrix S0 and M1 = rank(S0), then they will also be satisfied for all b ∈ null(...

An instance of a mathematical model in chemical kinetics

The paper presents how we can apply mathematics in teaching of chemistry and chemical kinetics in the classroom. We describe here how chemical reaction order depends on the concentration of the reactants, using differential and integral calculus. Subsequently, we look into solving the problem of determining the order of chemical reaction and the problem is solved by mathematical models, using p...

Comparison of Invariant Manifolds for Model Reduction in Chemical Kinetics

A modern approach to model reduction in chemical kinetics is often based on the notion of slow invariant manifold. The goal of this paper is to give a comparison of various methods of construction of slow invariant manifolds using a simple Michaelis-Menten catalytic reaction. We explore a recently introduced Method of Invariant Grids (MIG) for iteratively solving the invariance equation. Variou...

Chemical Kinetics in Cold Plasmas