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SYMTERM--program for modelling chemical processes in non-isothermal conditions

Wojciechowski1, Malecki

  • 1Institute of Inorganic Chemistry, Faculty of Materials Science and Ceramics, University of Mining and Metallurgy, Krakow, Poland. gcwojcie@cyf-kr.edu.pl

Computers & Chemistry
|May 18, 2000
PubMed
Summary

The SYMTERM program simulates chemical processes in thermal analysis, accounting for heat exchange and reaction kinetics. It determines activation energy and reaction order using simultaneous DTA/DSC and TG data.

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Area of Science:

  • Chemical kinetics
  • Thermal analysis
  • Numerical simulation

Background:

  • Thermal analysis techniques like DTA, TG, DTG, and DSC are crucial for studying chemical processes.
  • Understanding the interplay between heat exchange and reaction kinetics is vital for accurate thermal analysis simulations.
  • Existing methods may not fully integrate heat transfer and kinetic influences on reaction rates.

Purpose of the Study:

  • To introduce SYMTERM, a numerical simulation program for chemical processes in thermal analysis.
  • To account for heat exchange between sample and environment in simulations.
  • To investigate the influence of reaction-generated heat on chemical kinetics.

Main Methods:

  • Numerical simulations of chemical processes using the SYMTERM program.

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  • Incorporation of heat exchange dynamics between sample and environment.
  • Modeling the impact of exothermic or endothermic reactions on reaction kinetics.
  • Simultaneous analysis of Differential Thermal Analysis (DTA) or Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TG) data.

    • Main Results:

    • SYMTERM generates kinetic profiles (DTA, TG, DTG, DSC curves) at various heating rates.
    • The program enables the determination of activation energy (Eact).
    • Reaction order for single, rate-limited step reactions can be accurately determined.

    Conclusions:

    • SYMTERM provides a robust tool for simulating and analyzing chemical processes in thermal analysis.
    • The program's ability to integrate heat transfer and kinetic effects enhances simulation accuracy.
    • Simultaneous use of DTA/DSC and TG data allows for reliable determination of kinetic parameters.