Table 1 The binding energy (kCal/mol) between different pair-particle in the OCs-(NH₄)₂SO₄-H₂O system.

From: Heterogeneous Nucleation of Trichloroethylene Ozonation Products in the Formation of New Fine Particles

		(N)-(N)	(N)-SO₄²⁻	(N)-NH₄⁺	(N)-SO₄²⁻	SO₄²⁻-NH₄⁺	SO₄²⁻-H₂O	NH₄⁺-H₂O
N = POZ	Coul	−1.95	0.12	−0.821	−322.25	−6638.72	−4780.76	−1430.39
	LJ	−257.54	−0.74	−1.021	−33.27	504.51	308.55	259.05
	Total	−259.49	−0.61	−1.85	−355.52	−6134.21	−4472.21	−1171.34
N = SOZ1	Coul	−12.09	0.02	−0.32	−287.54	−7429.56	−4251.53	−1134.95
	LJ	−306.11	−0.54	−0.53	−30.44	564.58	269.04	216.81
	Total	−318.20	−0.52	−0.85	−317.97	−6864.98	−3982.50	−918.15
N = IM6	Coul	6.98	−0.76	−4.49	−366.94	−6764.85	−4694.14	−1401.29
	LJ	−223.38	−3.01	−2.21	−34.31	517.36	302.64	250.92
	Total	−216.41	−3.77	−6.70	−401.25	−6247.50	−4391.50	−1150.36
N = IM11	Coul	−229.33	−561.45	59.48	−268.54	−7529.78	−3598.82	−1235.42
	LJ	−26.02	30.07	−17.69	−29.55	581.41	212.04	218.16
	Total	−255.35	−531.38	41.80	−298.09	−6948.36	−3386.78	−1017.25
N = P2	Coul	−0.32	1.52	−7.51	−228.49	−6976.61	−4568.74	−1329.28
	LJ	−13.82	−2.91	−2.11	−326.75	531.24	296.48	245.05
	Total	−14.14	−1.39	−9.62	−555.24	−6445.37	−4272.26	−1084.23
N = P3	Coul	−6.037	−6.92	−1.67	−368.16	−7394.28	−4200.27	−1207.29
	LJ	−139.74	−3.58	−2.88	−31.38	558.69	272.55	222.94
	Total	−145.78	−10.49	−4.54	−399.54	−6835.59	−3927.71	−984.35
N = P6	Coul	−41.06	−155.41	7.22	−541.53	−6701.71	−4603.05	−1416.98
	LJ	−162.66	5.54	−8.03	−320.49	515.50	293.80	257.93
	Total	−203.72	−149.86	−0.81	−862.02	−6186.22	−4309.25	−1159.06
N = P7	Coul	40.056	−180.96	14.84	−328.14	−6842.47	−4506.65	−1427.18
	LJ	−189.13	8.74	−6.21	−33.71	520.11	286.34	253.76
	Total	−149.07	−172.23	8.63	−361.85	−6322.37	−4220.31	−1173.42
N = P10	Coul	1.89	0.19	−0.65	−23.31	−6416.25	−4995.53	−1501.96
	LJ	−254.31	−1.13	−1.09	−252.82	497.22	319.19	268.40
	Total	−252.42	−0.94	−1.74	−276.14	−5919.04	−4676.34	−1233.56

Back to article page

Table 1 The binding energy (kCal/mol) between different pair-particle in the OCs-(NH₄)₂SO₄-H₂O system.

Search

Quick links