Atom types utilized in this study are illustrated in Fig. , with the MM parameters for each atom type detailed in Table . Given the presence of both metal and nonmetal atoms in MOFs, we selected the UFF parameters and the CHELPG method calculated charges as the initial point for setting characteristic energy and charges. To achieve charge neutrality across the framework, necessary adjustments were made to the CHELPGderived charges. Notably, carbon atoms (C1) were assigned a charge of 0.635 to balance the charge of metal nodes. Charges for carbon (C3) and hydrogen (H1) atoms in organic linkers were derived using DDEC, CBAC, and REPEAT, which consistently indicated comparable magnitudes for the C3 and H1 charges.