Catalysis

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Etomica Modules

Heterogeneous catalysis is a staple of the chemical and materials industries. Successful reaction engineering of catalytic systems requires a fundamental understanding of the following chemical/physical forces and mechanistic events:

• Adsorption

• Desorption

• Reaction

• Diffusion

In this molecular simulation module, users will have the ability to interact with the gas-solid heterogeneous catalytic reaction:

CO oxidation to CO2 is an important reaction in catalytic converter and fuel processing chemistries (as found in hybrid electric vehicles).

In every reaction engineering application, the chemical engineer is interested in understanding the Reactions and Mechanisms of the given chemical reaction, as well as determining the Rate Laws and associated kinetic and thermodynamic parameters to quantify the rate of reaction. Once this information is known, the chemical engineer can begin the task of sizing a suitable chemical reactor (using an appropriate mole balance), and/or determining the appropriate set of operating conditions [temperature, pressure, reactant concentration(s), time].

Module users will gain a molecular-level understanding of the fundamental events in catalytic chemistry, as well an understanding of how these fundamental events and process conditions affect the overall reaction mechanism, and the global, observed kinetics of the system.

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