Large-Scale Atomistic Model Construction of Subbituminous and Bituminous Coals for Solvent Extraction Simulations with Reactive Molecular Dynamics

Pilsun Yoo,Gang Seob Jung,Matthew R. Ryder,Frederic Vautard,Ercan Cakmak,Sungsool Wi,Matthew C. Weisenberger,Edgar Lara-Curzio,Jonathan P. Mathews,Stephan Irle

Carbon（2024）

Cited 5|Views2

Key words

Bottom-up carbonaceous model construction,Atomistic coal model,Solvent extraction,Reactive molecular dynamics simulations of coal,Ensemble of macromolecules

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