GCMC simulations of dynamic structural change of Cu–organic crystals with N2adsorption

N2 adsorption on Cu–organic crystals [Cu(bpy)2(BF4)2] (bpy = bipyridine) at 77 K begins suddenly at P/P 0 = 0.1. This unique adsorption is named gate adsorption. Gate adsorption is associated with the change of crystal structure from GCMC and dynamic GCMC simulations. An expansion of 10% opens internal pore spaces in the crystal, giving rise to gate adsorption. The complete filling of the internal spaces with N2 molecules induces an expansion of 30%.