GCMC simulations of dynamic structural change of Cu–organic crystals with N2 adsorption

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%.