ReaxFF Molecular Dynamics Study on the Microscopic Mechanism for Kerogen Pyrolysis

Molecular simulation of CO production and adsorption in a coal–kaolinite composite gangue slit model

“…E bond , E over , E under , E val , E pen , E tors , E conj , E vdWalls and E Coulombis represent bond energy, overcoordination term, undercoordination term, valence angle term, penalty energy term, torsion angle term, conjugation term, van der Waals energy and coulombic interaction energy respectively. 17 …”