Sensitivity To Guest-host Force Fields In Adsorption Equilibrium Of Cyclic Hydrocarbons In One-dimensional Molecular Sieve

We have investigated the effect of different guest-host force fields (united atom, UA; all-atom, AA; and anisotropic united atom, AUA) on the adsorption of cyclic hydrocarbon molecules in AlPO4-5 molecular sieve. Grand canonical Monte Carlo (GCMC) simulations of benzene, xylene and cyclohexane adsorption and positioning are carried out. The results suggest that the force field choice affects considerably the positioning of benzene and cyclohexane molecules while xylenes presented a smaller sensibility. The force fields difference of sensibilities among cyclical molecules seems to be associated with the critical geometric condition identified by Yashonath and Santikary denominated levitation effect. In this condition, the net forces on the guest due to the host is at a minimum, the levitation ratio () is close to unity and we have a weakly bound guest that can be easily moved from its balance position. 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REMOVAL OF COPPER ELECTROLYTE CONTAMINANTS BY ADSORPTION

Abstract - Selective adsorbents have become frequently used in industrial processes. Recent studies have shown the possibility of using adsorption to separate copper refinery electrolyte contaminants, with better results than those obtained with conventional techniques. During copper electrorefinning, many impurities may be found as dissolved metals present in the anode slime which forms on the electrode surface, accumulated in the electrolyte or incorporated into the refined copper on the cathode by deposition. In this study, synthetic zeolites, chelating resins and activated carbons were tested as adsorbents to select the best adsorbent performance, as well as the best operating temperature for the process. The experimental method applied was the finite bath, which consists in bringing the adsorbent into contact with a finite volume of electrolyte while controlling the temperature. The concentration of metals in the liquid phase was continuously monitored by atomic absorption spectrophotometry (AAS

Single - and multi-component liquid phase adsorption measurements by headspace chromatography

This short communication presents a new technique for evaluation of adsorption equilibrium in the liquid phase using headspace chromatography. The technique may be used in two different modes: single-component equilibrium (the "finite bath" mode) and the multicomponent selectivity mode. Illustrative experimental results are presented for xylenes adsorption on Y zeolite pellets

Synthesis of cubic Y zeolite using a pulsed microwave heating system

Cubic Y zeolite were successfully synthesized using microwave heating for 18 - 25 min, whereas 10 - 50 h are required by hydrothermal heating technique depending upon the lattice Si/Al ratio. To this end, we used a commercial microwave oven modified in order to provide pulsed microwave pumping on the synthesis mixtures. The obtained samples were analyzed by X-ray diffraction, BET surface area and infrared spectroscopy measurements. As a result, we verify that Y zeolite samples obtained from hydrogels containing low aluminum contents, present a good degree of crystallinity and then can be suitable for using in adsorption and catalysis experiments

Synthesis of cubic Y zeolite using a pulsed microwave heating system

Cubic Y zeolite were successfully synthesized using microwave heating for 18 - 25 min, whereas 10 - 50 h are required by hydrothermal heating technique depending upon the lattice Si/Al ratio. To this end, we used a commercial microwave oven modified in order to provide pulsed microwave pumping on the synthesis mixtures. The obtained samples were analyzed by X-ray diffraction, BET surface area and infrared spectroscopy measurements. As a result, we verify that Y zeolite samples obtained from hydrogels containing low aluminum contents, present a good degree of crystallinity and then can be suitable for using in adsorption and catalysis experiments