The Leung-Griffiths model as modified by Moldover and Rainwater is used to correlate high-pressure vapor-liquid equilibria of mixtures of carbon dioxide with n-butane and isobutane. Model correlations are compared against 10 independent experimental sources for these mixtures. Agreement is generally very good and comparable to mutual experimental discrepancies. The utility of the model as a dat...

The cycling of carbon between Earth's surface and interior governs the long-term habitability of the planet. But how carbon migrates in the deep Earth is not well understood. In particular, the potential role of hydrocarbon fluids in the deep carbon cycle has long been controversial. Here we show that immiscible isobutane forms in situ from partial transformation of aqueous sodium acetate at 30...

Kinetic isotopic effects (KIEs) for oxidative dehydrogenation of propane were measured on 10 wt% V2O5/ZrO2. Normal KIEs were obtained using CH3CH2CH3 and CD3CD2CD3 as reactants for primary dehydrogenation (2.8) and combustion (1.9) of propane and for secondary combustion of propene (2.6), suggesting that in all cases C–H bond dissociation is a kinetically relevant step. CH3CH2CH3 and CH3CD2CH3 ...

The process of sulfuric alkylation isobutane with olefins is considered. model 
 the was simulated using Aspen HYSYS package

Processes that use mechanical positioning of reactive species to control chemical reactions by either providing activation energy or selecting between alternative reaction pathways will allow us to construct a wide range of complex molecular structures. An example of such a process is the abstraction of hydrogen from diamond surfaces by a radical species attached to a mechanical positioning dev...

3-Methylindole (3 MI) is a selective pulmonary toxicant, and cytochrome P450 (P450) bioactivation of 3 MI, through hydroxylation, epoxidation, or dehydrogenation pathways, is a prerequisite for toxicity. CYP2F1 and CYP2F3 exclusively catalyze the dehydrogenation of 3 MI to 3-methyleneindolenine, without detectable formation of the hydroxylation or epoxidation products. It was not known whether ...

Self-consistent periodic slab calculations based on gradient-corrected density functional theory (DFT-GGA) have been conducted to examine the reaction network of propane dehydrogenation over close-packed Pt(111) and stepped Pt(211) surfaces. Selective C-H or C-C bond cleaving is investigated to gain a better understanding of the catalyst site requirements for propane dehydrogenation. The energy...

A significant improvement in the dehydrogenation kinetics of the (LiNH(2) + LiH) system was obtained upon doping with elemental Si. Whilst, complete dehydrogenation of the (LiNH(2) + LiH) system requires more than 2 h, the time required for full dehydrogenation was reduced to less than 30 min by doping with elemental Si. It is observed that Si thermodynamically destabilises the system through t...

The dehydrogenation of cyclohexanones affords cyclohexenones or phenols via removal of 1 or 2 equiv of H2, respectively. We recently reported several Pd(II) catalyst systems that effect aerobic dehydrogenation of cyclohexanones with different product selectivities. Pd(DMSO)2(TFA)2 is unique in its high chemoselectivity for the conversion of cyclohexanones to cyclohexenones, without promoting su...