Coal char reactivity and micro-structure influences in O2/CO2 combustion using simplified atomistic simulation

Chang An Wang, Hai Hui Xin, Justin K. Watson, De Fu Che, Jonathan P. Mathews

Research output: Contribution to journalArticlepeer-review


Here, a large-scale (~40000 atoms) atomistic coal char representation (with a measure of control over structural and physical properties) was constructed using in-house scripts Fringe3D and Vol3D. A simplified inexpensive simulation approach proposed in our earlier work was employed to compare the char combustion reactivity and char micro-structure evolution under O2/CO2 conditions. Simulation results indicate that compared with air combustion, char combustion in O2/CO2 atmosphere is obviously prolonged. The present simulation process captures the char reactivity disparities between different combustion conditions. As char is combusted, lower reactive carbon decreases while higher reactive carbon first increases than decreases. In addition, accessible surface area of char has a close relevance with its combustion reactivity.

Original languageEnglish (US)
Pages (from-to)1583-1588
Number of pages6
JournalKung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics
Issue number7
StatePublished - Jul 1 2016

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering


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