Molecular Simulation on Adsorption Difference of Water and Methane on Long-Flame Coal

Table 2

Energy changes of the long-flame coal molecule before and after adsorption of different numbers of CH₄.

Number of CH4	Total energy difference (kcal/mol)	Valence electron energy difference (kcal/mol)				Nonbonding energy difference (kcal/mol)
		Bond	Angle	Torsion	Inversion	H-bond	van der Waals	Electrostatic
1	-4.200	0	0	0	0	0	-4.299	0.099
2	-5.533	0	0	0	0	0	-6.242	0.709
3	-5.335	0	0	0	0	0	-2.667	-2.668
4	-2.596	0	0	0	0	0	-1.517	-1.079
5	-1.510	0	0	0	0	0	-0.851	-0.659
6	-0.403	0	0	0	0	0	-0.312	-0.091