The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …

Completely automated mechanism generation of detailed kinetic models is within reach in
the coming decade. The recent developments in this field of chemical reaction engineering …

A general-purpose rate-based algorithm for the construction of chemical kinetic models for
systems with hundreds or thousands of reacting species is presented. The algorithm …

A new optimization-based approach to kinetic model reduction is presented. The reaction-
elimination problem is formulated as a linear integer program which can be solved to …

Existing algorithms use a single chemical kinetic model over the entire domain of a reacting
flow simulation. However, it is well known that the chemistry varies significantly in different …

We present a new framework for catalyst design that integrates computer-aided extraction of
knowledge with high-throughput experimentation (HTE) and expert knowledge to realize the …

Accurate quantitative chemical kinetic models are useful in many applications, ranging from
design of chemical processes to building a consensus for international treaties (eg the …

Abstract Models that capture the chemical kinetics of cellular regulatory networks can be
specified in terms of rules for biomolecular interactions. A rule defines a generalized …

The methodology for developing a detailed network for coke formation during thermal
cracking of hydrocarbons is described. Coke is represented as an aromatic structure. Coke …

The combustion, oxidation, and pyrolysis chemistry of even simple light hydrocarbons can
be extremely complex, involving hundreds or thousands of kinetically significant species …