Effect of Quadrupole of Nitrogen, as a Probe Molecule for Surface Area Estimation: XRD and HRMC Investigation

To obtain the properties of nanopores solids, N-2 is usually used as probe molecule, however recently, IUPAC recommends using Ar instead. This study used experimental X-ray diffraction (XRD) analysis, Monte Carlo (MC), and hybrid reverse MC (HRMC) simulations to obtain information on the intermolecular structures of adsorbed N-2 and Ar. Our results indicate that the quadrupole interaction between N-2 molecules is relatively weak, and the N-2 gives fairly good assessments as with Ar for porous carbons with low functional groups.