CH EN 535

Elementary Reactions and Ideal Reactors

Describe principles of chemical reactions, including elementary reactions and stoichiometry.  Identify and utilize general properties of rate laws associated with elementary reactions.  Derive material and energy balances for ideal reactors from first principles, including transient plug flow reactors and gas expansion.  Derive the pressure drop equation and estimate pressure drop parameters for packed bed reactors.  Apply principles of rate laws, material and energy balances, pressure drop, extent of reaction, and conversion for solving steady state and unsteady state ideal reactor design problems.  Incorporate computational tools, including Python, to solve the design problems.    

Theory of Chemical Kinetics

Demonstrate an in-depth theoretical understanding of collision theory (CT) and transition-state theory (TST) associated with bimolecular reactions. Calculate partition functions for TST.  Estimate pre-exponential factors from CT and TST for homogeneous bimolecular reactions.  Recognize constraints of CT and TST.  Utilize databases to assess accuracy of predictions and to estimate steric factors. 

Rate Laws

Derive rate laws from a sequence of elementary steps for a homogeneous chain reaction or a heterogeneous catalytic reaction.  Utilize principles of steady state approximation (SSA), rate limiting step (RLS), most abundant species intermediate (MASI), and Langmuir-Hinshelwood mechanisms in deriving rate laws.  Recognize constraints and limitations of these methods.  Identify principles and guidelines for measuring rate data.  Fit rate data to obtain rate law parameters and associated statistical confidence levels of these parameters. 

Catalysis

Understand molecular processes involved in adsorption/desorption of molecules on a solid surface. Derive rate laws for heterogeneous catalysis.  Calculate catalyst properties based on BET analysis and mercury porosimetry.  Estimate Knudsen diffusion coefficients and predict effective diffusion coefficients. Calculate concentration and temperature gradients in various catalyst geometries and estimate isothermal and non-isothermal effectiveness factors associated with internal and external transport resistances.  Utilize the above principles to predict the operation of catalytic reactors.

Non-ideal Reactors

Identify factors that lead to non-ideal reactors.  Utilize residence time distribution (RTD) tools to characterize non-ideal reactors.  Utilize methods to predict RTDs for reactors in series, reactors in parallel, and reactors with dead space or channeling.  Apply zero-parameter models (segregation and maximum mixedness) and one-parameter models (tank-in-series and dispersion) to predict outputs of non-ideal reactors for single and multiple reactions.  For the one-parameter models, demonstrate methods for determining the parameter used in the models.