Structural Evolution of High-Rank Coals during Coalification and Graphitization: X-ray Diffraction, Raman Spectroscopy, High-Resolution Transmission Electron Microscopy, and Reactive Force Field Molecular Dynamics Simulation Study
- 27 January 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in Energy & Fuels
- Vol. 35 (3), 2087-2097
- https://doi.org/10.1021/acs.energyfuels.0c03649
Abstract
No abstract availableKeywords
Funding Information
- Ministry of Education of the People's Republic of China (2020XJDC04)
- State Key Laboratory of Coal Resources and Safe Mining (SKLCRSM20KFA01)
- China Postdoctoral Science Foundation (2017M620956)
- National Natural Science Foundation of China (41672150, 41802189, 42002187)
- Beijing Training Program of Innovation and Entrepreneurship for Undergraduates (202011413086)
This publication has 70 references indexed in Scilit:
- Development and Application of a ReaxFF Reactive Force Field for Hydrogen CombustionThe Journal of Physical Chemistry A, 2011
- Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization ToolModelling and Simulation in Materials Science and Engineering, 2009
- Optical Parameters as a Tool To Study the Microstructural Evolution of Carbonized Anthracites during High-Temperature TreatmentEnergy & Fuels, 2007
- Further development of Raman Microprobe spectroscopy for characterization of char reactivityProceedings of the Combustion Institute, 2007
- Graphite, semi-graphite, natural coke, and natural char classification—ICCP systemInternational Journal of Coal Geology, 2004
- Interpretation of Raman spectra of disordered and amorphous carbonPhysical Review B, 2000
- Fundamentals, overtones, and combinations in the Raman spectrum of graphitePhysical Review B, 1995
- Comparison and interpretation of graphitization in contact and regional metamorphic rocksIsland Arc, 1995
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- Carbonaceous material in pelitic schists of the Sanbagawa metamorphic belt in central Shikoku, JapanLithos, 1981