A large-scale molecular model of Fenghuangshan anthracite coal
Fuel(2021)
摘要
•A complex and largest scale anthracite coal representation (C115925H42127O892N764S919) constructed.•Coal model captures, organization (stacking and degree of orientation), molecule curvature, heteroatom functionality, and much of the micropore size distribution.•A wide variety of chemical and physical parameters were consistent with experimental data.
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关键词
Stacking,Curvature,Pore size distribution,Anthracite
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