Article | REF: J1110 V1

General chemical kinetics - Mechanistic modeling

Author: Guy-Marie CÔME

Publication date: September 10, 1995

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1. Chemical thermodynamics

Chemical thermodynamics has four main applications in kinetics.

  • It provides expressions for chemical potentials and equilibrium constants, enabling equilibrium composition to be calculated, either by minimizing the total free enthalpy of the reaction mixture, or by applying the law of mass action to each reaction. In this way, we can determine the influence of operating conditions (temperature, pressure, dilution) on equilibrium composition, as well as the optimum operating conditions for a reactor in which an equilibrium reaction is taking place.

  • It can be used to calculate the heat released or absorbed by the reaction, and thus to calculate the energy balance of a reactor.

  • The rate constant k" of an elementary reaction proceeding...

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Chemical thermodynamics