Chemical Kinetics
The course focuses on fundamental concepts of statistical mechanics, transport phenomena, and chemical kinetics. An objective of the course is to understand the connection between the microscopic properties of chemical systems and macroscopic phenomena using statistical mechanics. The bulk properties displayed by gases, including their pressures, heat capacities, and distribution of molecular speeds will be described through the appropriate physical relationships, and the concept and use of partition functions to describe the connection between bulk and molecular parameters will be developed. From the ratio of partition functions for reactants and products one can arrive at equilibrium constants for chemical reactions as a function of temperature and pressure. These concepts will be built upon to introduce and describe the kinetics of chemical reactions, including the derivation of rate laws, describing the concentration, temperature and other dependences of a chemical reaction, and the subsequent formulation of reaction mechanisms, will be explored in detail, from simple gas phase reactions to more complex cases. These concepts will be developed further to describe the kinetics of chemical reactions, in terms a set of elementary (bimolecular) reactions that together form the reaction mechanism. The temperature dependent rate constants of elementary reactions can be obtained from transition state theory, which can be formulated using suitable partition functions in close analogy to equilibrium constants. From the reaction mechanism, initial concentrations, and elementary rate constants it is in principle straightforward to describe concentration profiles as a function of reaction time. The derivation of approximate rate laws from the reaction mechanism leads to a fuller understanding of reaction kinetics, as will be explored in detail, from simple gas phase reactions to more complex biochemically-relevant enzyme kinetics. Significant numerical treatments will be included in the course, including the application of computer software tools to the description of theoretical models and the analysis of kinetic data.
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