Molecular Structural Transformation of 2:1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method

Table 2

Parameters for the covalent Morse potential based on the MCY model.

Atom-Atom	𝐷1𝑖𝑗 (kcal/mol)	𝛽1𝑖𝑗 (Å^-1)	𝐷2𝑖𝑗 (kcal/mol)	𝛽2𝑖𝑗 (Å^-1)
H–H	666.33	2.7608	0	0
H–O	1455.4	2.9619	−273.59	2.2333
H–Na	2051.9	2.361	−884.2	1.9349
H–Si	577.23	2.1564	−2.137	1.22
H–Al	577.23	2.15646	−2.137	1.22
H–Mg	742.0	1.681	0	0
O–O	1088213	5.1527	0	0
O–Na	61888	4.0849	−25.948	0.7746
O–Si	13061	3.2037	−1345.8	2.2671
O–Al	13061	3.2037	−1345.8	2.2671
O–Mg	11767.2	2.393	6801.5	2.1037
Si–Na	2164.54	2.1209	−1505.4	1.8652
Si–Mg	6938.73	2.009	186446.6	4.827
Al–Na	2164.54	2.1209	−1505.4	1.8652