Grand canonical Monte Carlo (GCMC) simulations have been performed to investigate the localization and adsorption behavior of benzene and propylene, which are involved in the cumene synthesis process, in purely siliceous MWW zeolite (ITQ-1). From the mass clouds of GCMC simulations, it can be seen that the benzene and propylene molecules show different localization and adsorption behavior in th...

An improved model for the production of polypropylene in a gas phase fluidized bed reactor was developed. Comparative simulation studies were carried out using the well-mixed, constant bubble size and the improved models. The improved model showed different prediction characteristics of polymer production rate as well as heat and mass transfer behavior as compared to other published models. All...

Reaction of Cp*Ti{NC(Ar(F(2)))N(i)Pr(2)}Me(2) (1, Ar(F(2)) = 2,6-C(6)H(3)F(2)) with [Ph(3)C][B(C(6)F(5))(4)] gave the base-free structurally authenticated dication [Cp*(2)Ti(2){NC(Ar(F(2)))N(i)Pr(2)}(2)(mu-Me)(2)][B(C(6)F(5))(4)](2) (3-[BF(20)](2)) containing two doubly alpha-agostic bridging methyl groups. 3-[BF(20)](2) is a highly effective ethylene-propylene polymerization catalyst at 90 deg...

In the past few years, an increasing number of in situ-forming systems have been reported in the literature for various biomedical applications, including drug delivery, cell encapsulation, and tissue repair. There are several possible mechanisms that lead to in situ gel formation: solvent exchange, UV-irradiation, ionic cross-linkage, pH change, and temperature modulation. The thermosensitive ...

In the present study, three new biobased furanoate polyesters with potential use in food packaging applications, named poly(isosorbide furanoate) (PIsF), poly(methyl-propylene furanoate) (PMePF) and poly(1,4-cyclohexane-dimethylene 2,5-furanoate) (PCHDMF) were synthesized. As monomers for the preparation of the polyesters, 2,5-furandicarboxylic acid (FDCA) and diols with irregular or complicate...

Monolithic macroporous zirconia (ZrO2) derived from ionic precursors has been successfully fabricated via the epoxide-mediated sol-gel route accompanied by phase separation in the presence of propylene oxide (PO) and poly(ethylene oxide) (PEO). The addition of PO used as an acid scavenger mediates the gelation, whereas PEO enhances the polymerization-induced phase separation. The appropriate ch...

Half sandwich complexes of titanium bearing eta1 or eta2 bound nitroxide ligands are highly active catalysts for the polymerisation of propylene to high molecular weight atactic poly(propylene).