Dehydration Pathways of Gypsum and the Rehydration …
where r ij and σ ij are the actual and reference distances between atoms i and j, respectively; ε o is the permittivity of free space (ε o = 8.8543 × 10 –12 C 2 J –1 m –1); ε ij is the potential well-depth; and q i and q j are the value of the charge on atoms i and j.The LJ interactions between unlike atoms are treated with the sixth-order mixing rule. 20 The atom-based summation ...
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