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Application of fundamental kinetic modeling to industrial chlorination and partial oxidation processes
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The Fundamental Kinetic Modeling (FKM) method is able to use a growing amount of elementary kinetic rate constant data to simulate industrial reactions and therefore gain insight and predictive capabilities beyond those of traditional empirical kinetic models. Because traditional empirical kinetic models often simplify the underlying kinetics into a single overall reaction, these recently determined values cannot be used directly. In addition to simulating irreducible chemical events as opposed to an overall reaction, the FKM does not make assumptions about microscopic reversibility. To obtain the reverse rate constants, the thermophysical properties for the species are required. Advances in computing technology have made ab initio quantum chemical calculations feasible for oxygenated and chlorinated hydrocarbons. Thermophysical properties for species that cannot be obtained experimentally are now available with greater accuracy than using prior estimating techniques. The FKM method is able to use these values to obtain information about temperature and concentration profiles as well as product distributions and selectivities for a variety of reactor configurations. The application of the FKM method to industrial reactions could be used to optimize existing operating conditions or to predict novel processes. One such chemistry is the oxychlorination of ethane to vinyl chloride. The problem is most easily solved in three steps: the development of a thermal chlorination model, the development of a partial oxidation model, and the combination of the two models with the necessary additional species and reactions. This work focuses on the first two steps. A thermal chlorination model is verified against two sources of experimental data with good quantitative agreement. In addition, differences in product distributions are explained by examining the kinetic pathways. Also, an existing partial oxidation model is combined with newly calculated thermophysical properties. The agreement with two experimental data sources is not as good quantitatively; however, qualitative agreement is observed. Areas for improvement to obtain quantitative agreement are determined.
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Includes bibliographical references (leaves 31-33).
Issued also on microfiche from Lange Micrographics.
Han, Joseph Hsiao-Tien (2000). Application of fundamental kinetic modeling to industrial chlorination and partial oxidation processes. Master's thesis, Texas A&M University. Available electronically from
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