Stud y of Hyd rogen RD F on C۲۰, C۱۹B an d C۱۹Si F ullerene Nanocages at Different Tem peratures and Press ures

In this work, H۲ a dsorption on C۲۰ (cage) , C۱۹B (cage) and C۱۹Si (cage) fullere ne clusters have been i nvestigated at the diffe rent tempe ratures (۲۷۳, ۲۹۸, ۳۲۰, and ۴۰۰ k) for the pre ssure range between ۱ and ۳۰ MPa, using (N, V,T) Monte Carlo simulation by Le nnard -Jone s(LJ) potential. The effects of the temperatu re and pressure on the adsorption phenomena are examined. We co nsider a cub ic simulatio n box (۵۰.۰ Å, ۵۰.۰ Å, ۵۰.۰ Å) contains one fullerene cluster and H۲ molecules. For every calculation, ۱۰۷ c onfiguratio ns were gen erated. The initial configurations w ere discarded to guarantee equilibration, whereas the rema ining configurations were used to average the desired ense mble properties. The ai m of present work is pres entation and comparison of the Gr avimetric st orage capacity (absolute value adso rption per m ass of adsor bent, ȡw) an d Radial Distribution Function (RD F) parameter s for the clu sters at the different te mperatures and pressure s. The gravimetric stor age capacities on the basis of hydrogen adsorpti on are comparable for structures. T he maximum RDF at ۳Å and ۲۷۳ k, on ۲۵ MP a for C۲۰, ۲۰ MPa for C۱۹Si and ۳ ۰ MPa for C۱۹B are ۰. ۰۱۶۰۷, ۰.۰۱ ۹۰۶, and ۰.۰۲۰۱۸, respectively.

کلیدواژه ها:

Boron ، Silicon ، C ۲۰ Fullere ne ، Nanocage ، H۲ Adsorption ، Monte Carlo