Monte Carlo Simulation of Carbon Gasification Using Molecular Orbital Theory

Takashi Kyotani, Ken Ichi Ito, Akira Tomita, Ljubisa R. Radovic

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

An attempt was made to simulate carbon gasification with the aid of molecular orbital theory. A simple Hückel method was applied to calculate molecular orbitals of a large polynuclear aromatic molecule, which was employed as a model crystallite for carbon. A free valence at each carbon atom in model crystallites of varying size and shape was determined, and this value was taken as a measure of reaction probability for the Monte Carlo simulation. Simulation of carbon gasification was performed by removing the carbon atoms from the model crystallites according to their corresponding reaction probabilities. This simulation made it possible to visualize how the shape of carbon crystallite is changed during gasification. It was found that the specific gasification rate depends on molecular size, but is essentially independent of the geometry of the starting model crystallite.

Original languageEnglish (US)
Pages (from-to)2303-2307
Number of pages5
JournalAICHE Journal
Volume42
Issue number8
DOIs
StatePublished - Jan 1 1996

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Molecular orbitals
Gasification
Carbon
Crystallites
Atoms
Monte Carlo simulation
Molecules
Geometry

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

Cite this

Kyotani, Takashi ; Ito, Ken Ichi ; Tomita, Akira ; Radovic, Ljubisa R. / Monte Carlo Simulation of Carbon Gasification Using Molecular Orbital Theory. In: AICHE Journal. 1996 ; Vol. 42, No. 8. pp. 2303-2307.
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Monte Carlo Simulation of Carbon Gasification Using Molecular Orbital Theory. / Kyotani, Takashi; Ito, Ken Ichi; Tomita, Akira; Radovic, Ljubisa R.

In: AICHE Journal, Vol. 42, No. 8, 01.01.1996, p. 2303-2307.

Research output: Contribution to journalArticle

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