Modeling of Reactive Flow Processes

Reactor models based on first principles have been proved to provide accurate results over a wide range of operating conditions, reactor types, charges and transport dynamics. Unfortunately though a complex kinetic network is most commonly needed that results in excessive computational expense even with the present increased computer power.

The challenging problem lies on the interaction of the various physical processes with complex reaction kinetics in turbulent reacting flows. The main limitation is the existence of a wide spectrum of time and length scales in turbulent flows that makes Direct Numerical Simulation (DNS) of Navier-Stokes equations infeasible in terms of computational requirements. Thus simplified mixing and reaction models are needed as tools for
the description of complex reaction systems.

In this work we are proposing first to decouple these two important issues by developing:

a. an efficient approach for reduction of kinetic models, and

b. a sufficiently detailed mixing model and

then investigate ways of taking into account mixing effects at the stage of reduction.

Moreover, uncertainty considerations are of great interest in this project. In kinetic modeling some of the potential sources of uncertainty include reaction rate parameters, thermodynamic parameters, such as species heat of formation and entropy, initial conditions and transport properties. The objective of this work is to investigate the effects of uncertainty in complex reaction networks. More specifically the questions that are addressed are the following. First, what is the range of validity where the kinetic model is valid, second, how uncertainty information can be incorporated in the mechanism generation so as to determine a kinetic model feasible for the whole range of uncertainty and finally how uncertainty propagates through the system. Particular emphasis is given to environmental and combustion systems.

marianthi@sol.rutgers.edu
04/23/02