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

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Abstract To obtain the properties of nanopores solids, N2 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 N2 and Ar. Our results indicate that the quadrupole interaction between N2 molecules is relatively weak, and the N2 gives fairly good assessments as with Ar for porous carbons with low functional groups.