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

Table 3

Parameters for the short-term repulsion potential with Born-Mayer-Higgins and van der Waals potentials.

Atom	a (Å)	b (Å)	c (kJ/mol)^0.5· Å^3
Al	1.015	0.08	0.0
Si	0.908	0.09	0.0
Na	1.318	0.12	37.683
Mg	1.161	0.08	0.0
O	1.841	0.124	57.288
H	0.036	0.058	0.0