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Molecular Simulation for Adsorption of Chlorinated Hydrocarbon in Zeolites
Chihara, Kazuyuki,Mellot, Caroline F .,Cheetham, Anthony K .,Harms, Shani,Mangyo, Hirotaka,Omote, Masaki,Kamiyama, Ryuichi 한국화학공학회 2000 Korean Journal of Chemical Engineering Vol.17 No.6
Equilibrium and isosteric heat of adsorption for the system of chloroform and USY-type zeolite were studied. The USY-type zeolite (PQ Co., SiO₂/Al₂O₃=70) was used both as a pure crystalline powder and as granulated particles with binder. Chloroform was reagent grade. The adsorption equilibria were measured using a gravimetric method and were expressed as isotherms. A chromatographic method (i.e. pulse response of chloroform through the USY column with helium carrier) was used to get the initial slope of the isotherms. In the simulation, the GCMG method was used to calculate amounts adsorbed for various conditions. FF parameters were confidently applied. And modified structure model was effective for simulation.
Masatoshi Nishi,Masaki Oshita,Miran Ulbin,Matej Vesenjak,Zoran Ren,Kazuyuki Hokamoto 대한금속·재료학회 2018 METALS AND MATERIALS International Vol.24 No.5
The explosive compaction fabrication process of cylindrical uni-directional porous copper, consisting of an outer pipecompletely fi lled with smaller inner pipes, was investigated by experimental and computational simulations to analyzeand optimize the fabrication process conditions. The computational simulations were carried out using a two-dimensionalmodel, mimicking the transverse cross-section of fabricated specimens. The computational simulation results revealed thatthe velocity of the outer pipe, which cannot be experimentally measured, was insuffi cient for explosive welding and that thewalls of the inner pipes had the potential to fail depending on their initial positioning and thickness.