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

Table 3

Energy changes of the long-flame coal molecule before and after adsorption of different numbers of H₂O.

Number of H2O	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	-2.961	0	0	0	0	-2.892	2.957	-3.025
2	-7.675	0	0	0	0	-6.721	5.016	-5.971
3	-8.233	0	0	0	0	-7.223	4.402	-5.413
4	-9.766	0	0	0	0	-9.166	8.439	-9.039
5	-17.717	0	0	0	0	-14.913	8.589	-11.394
6	-13.009	0	0	0	0	-12.911	6.921	-7.018
7	-24.966	0	0	0	0	-20.405	13.445	-18.005
8	-29.811	0	0	0	0	-25.172	13.783	-18.422
9	-36.427	0	0	0	0	-31.018	14.410	-19.819
10	-38.580	0	0	0	0	-29.870	14.358	-23.068
11	-40.664	0	0	0	0	-32.199	18.802	-27.266
12	-52.794	0	0	0	0	-39.826	11.731	-24.699
13	-49.361	0	0	0	0	-37.960	21.300	-32.702
14	-48.987	0	0	0	0	-34.597	14.280	-28.670