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Computer simulation of carbonization and graphitization of coal.

C Ugwumadu1, R Olson Iii2, N L Smith2

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Computer simulations reveal how impurities like nitrogen affect carbonization and graphite formation. A new method, Simulation of Thermal Emission of Atoms and Molecules (STEAM), tracks material changes during this process.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Engineering

Background:

  • Carbonization and graphitization are crucial processes in materials science.
  • Understanding the influence of impurities on these transformations is vital for material property control.
  • Existing simulation methods may not fully capture the complexities of volatile outgassing and intermediate material changes.

Purpose of the Study:

  • To simulate carbonization and graphite formation, including the effects of common impurities (H, N, O, S).
  • To introduce and utilize a novel simulation technique, Simulation of Thermal Emission of Atoms and Molecules (STEAM), for detailed analysis.
  • To investigate the impact of impurities, particularly nitrogen, on the physical, vibrational, and electronic properties of graphitic materials.

Main Methods:

  • Development and application of the 'Simulation of Thermal Emission of Atoms and Molecules (STEAM)' technique.
  • Computer simulations of carbonization and graphitization processes under varying impurity conditions.
  • Analysis of functional group stability during high-temperature carbonization.
  • Characterization of the physical, vibrational, and electronic attributes of impure amorphous graphite.

Main Results:

  • The study elucidates volatile outgassing and density variations during carbonization using the STEAM method.
  • Identification of functional groups that persist through high-temperature carbonization.
  • Analysis of graphitization in carbon-rich materials with non-carbon impurities.
  • Detailed examination of the physical, vibrational, and electronic properties of impure amorphous graphite, including nitrogen's effect on electronic conduction.

Conclusions:

  • The novel STEAM technique provides valuable insights into the intermediate stages of carbonization.
  • Impurities significantly influence the graphitization process and the resulting material properties.
  • Nitrogen, in particular, has a notable impact on the electronic conductivity of amorphous graphite, suggesting potential for tailored material design.