Molecular simulation for adsorption of chlorinated hydrocarbon in zeolites

Equilibrium and isosteric heat of adsorption for the system of chloroform a nd 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 m easured using a gravimetric method and were expressed as isotherms. A chrom atographic method (i.e. pulse response of chloroform through the USY column with helium carrier) was used to get the initial slope of the isotherms. I n the simulation, the GCMC method was used to calculate amounts adsorbed fo r various conditions. FF parameters were confidently applied. And modified structure model was effective for simulation.