optimal estimation of PSD for MOF materials VIA LOOCV

Optimal estimation of pore size distribution (PSD) of any adsorbents plays main role in choosing a proper application for them. Metal-organic frameworks are a relatively new class of porous materials with regular and precise structure which it helps to specify their PSD via independent methods such as X-ray diffraction (XRD), Small-angle X-ray scattering (SAXS), Wide-angle X- ray scattering (WAXS), nuclear magnetic resonance (NMR) and Small angle neutrons scattering (SANS). Due to most of these methods are relatively expensive and in some situation impossible,in this article the application of two novel methods, named as SHN1 and SHN2, for PSD calculation of MOF materials is examined. These novel proposed methods by resorting to a robust mathematical modeling which are based on regularization technique coupled with leave one out cross validation criterion (LOOCV) provide good performances. This issue is proved in PSD recovery of four different MOF materials (i.e. HKUST-1, ZIF-8, MIL-101, MIL-100(Fe)).

کلیدواژه ها:

metal-organic frameworks ، pore size distribution ، LOOCV ، regularizaion tehcnique