A computational chemical study of penetration and displacement of water films near mineral surfaces

Table 3 Morse potential parameters used for the mineral phases^a

Atom-atom pair	R_o/Å	D_o/kcal mol^-1	γ
N	3.6480	0.17	13.0
O^sp2	3.3224	0.21	13.00
O^sp3	3.3674	0.17	13.00
C^sp3	3.8160	0.109	13.00
C^sp2	3.816	0.086	13.00
H	2.8740	0.016	13.75
O^water	3.5360	0.152	13.75
H^water	3.2428	0	10.15
CH₂ united atom^b	4.3830	0.1200	13.00
Si^c	3.4103	0.2956	11.71
Si–O_mineral^c	1.6148	46.0	8.80
Si–H_mineral	3.2428	0.0655	10.90
O_mineral^c	3.7835	0.5363	10.41
O_mineral–H_mineral	0.9400	56.0	12.82
H_mineral	3.0752	0.0145	10.15
Ca	3.7104	0.3556	11.71
Ca–C_mineral	3.7013	0.1370	10.98
Ca–O_mineral	3.7070	0.3321	9.04
C_mineral	3.6922	0.0528	10.30
C_mineral–O_mineral	1.280	56.0	18.80

^aFor organic–inorganic and organic–organic interactions combination rules (D_o(ij) = [D_o(i) × D_o(j)]^½; γ(ij) = [γ (i) × γ(j)]^½; R_o(ij) = 1/2 × [R_o(i) + R_o(j)]) were used to determine Morse interaction parameters. ^bCH₂ united atom as used in cyclohexane. ^cParameters taken from Demiralp et al.[16]

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