Reaction-diffusion systems are of considerable importance in many areas of physical sciences. For many reasons, an external manipulation of the dynamics of these processes is desirable. Here we show numerically how spatiotemporal behavior like pattern formation and wave propagation in a two component nonlinear reaction-diffusion model of bacterial chemotaxis can be externally controlled. We formulate the control goal as an objective functional and apply numerical optimization for the solution of the resulting control problem.

Articles you may be interested inVibrationally quantum-state-specific dynamics of the reactions of CN radicals with organic molecules in solution

We introduce a numerical complexity reduction method for the automatic identification and analysis of dynamic network decompositions in (bio)chemical kinetics based on error-controlled computation of a minimal model dimension represented by the number of (locally) active dynamical modes. Our algorithm exploits a generalized sensitivity analysis along state trajectories and subsequent singular value decomposition of sensitivity matrices for the identification of these dominant dynamical modes. It allows for a dynamic coupling analysis of (bio)chemical species in kinetic models that can be exploited for the piecewise computation of a minimal model on small time intervals and offers valuable functional insight into highly nonlinear reaction mechanisms and network dynamics. We present results for the identification of network decompositions in a simple oscillatory chemical reaction, time scale separation based model reduction in a Michaelis-Menten enzyme system and network decomposition of a detailed model for the oscillatory peroxidase-oxidase enzyme system.

Delayed differential equations, Delayed optimal control, Numerical optimization, C63, C61,

Specific catalyst design and external manipulation of surface reactions by controlling accessible physical or chemical parameters may be of great benefit for improving catalytic efficiencies and energetics, product yield, and selectivities in the field of heterogeneous catalysis. Studying a realistic spatiotemporal one-dimensional model for CO oxidation on Pt(110) we demonstrate the value and necessity of mathematical modeling and advanced numerical methods for directed external multiparameter control of surface reaction dynamics. At the model stage we show by means of optimal control techniques that species coverages can be adjusted to desired values, aperiodic oscillatory behavior for distinct coupled reaction sites can be synchronized, and overall reaction rates can be optimized by varying the surface temperature in space and time and the CO and O2 gas phase partial pressure with time. The control aims are formulated as objective functionals to be minimized which contain a suitable mathematical formulation for the deviation from the desired system behavior. The control functions pCO(t) (CO partial pressure), pO2(t) (O2 partial pressure), and T(x,t) (surface temperature distribution) are numerically computed by a specially tailored optimal control method based on a direct multiple shooting approach which is suitable to cope with the highly nonlinear unstable mode character of the CO oxidation model.