Coal char reactivity and micro-structure influences in O 2 /CO 2 combustion using simplified atomistic simulation

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

Research output: Contribution to journalArticle

Abstract

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 O 2 /CO 2 conditions. Simulation results indicate that compared with air combustion, char combustion in O 2 /CO 2 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
Volume37
Issue number7
StatePublished - Jul 1 2016

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Coal
Carbon Monoxide
coal
reactivity
microstructure
Microstructure
simulation
Carbon
carbon
Structural properties
Physical properties
physical properties
atmospheres
Atoms
air
Air
atoms

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Coal char reactivity and micro-structure influences in O 2 /CO 2 combustion using simplified atomistic simulation",
abstract = "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 O 2 /CO 2 conditions. Simulation results indicate that compared with air combustion, char combustion in O 2 /CO 2 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.",
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T1 - Coal char reactivity and micro-structure influences in O 2 /CO 2 combustion using simplified atomistic simulation

AU - Wang, Chang An

AU - Xin, Hai Hui

AU - Watson, Justin Kyle

AU - Che, De Fu

AU - Mathews, Jonathan P.

PY - 2016/7/1

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