Thermal Decomposition Kinetics of the Indenyl Radical: A Theoretical Study.

Quantum chemistry and statistical reaction rate theory calculations have been performed to investigate the products and kinetics of indenyl radical decomposition. Three competitive product sets are identified, including formation of a cyclopentadienyl radical (cCH) and diacetylene (CH), which has not been included in prior theoretical kinetics investigations. Rate coefficients for indenyl decomposition are determined from master equation simulations at 1800-2400 K and 0.

Thermal decomposition and isomerization of furfural and 2-pyrone: a theoretical kinetic study.

We have studied the decomposition and isomerization of furfural in the gas phase using quantum chemical and statistical reaction rate theory techniques. This work uncovers a variety of new reaction channels in furfural pyrolysis that lead to formation of the experimentally observed products, including CO2, which was previously unexplained. In addition to the known mechanism for furan + CO production, furfural is shown to isomerize directly to 2-pyrone, with a barrier height of 69 kcal mol-1, from where it can decompose to vinylketene + CO (highest barrier of 65 kcal mol-1) or to CO2 + 1,3-cyclobutadiene (highest barrier of 66 kcal mol-1).

Poly(trimesoyl chloride-melamine) grafted on palygorskite for simultaneous ultra-trace removal of methylene blue and toxic metals.

Poly(trimesoyl chloride-melamine) was grafted on palygorskite via in situ interfacial polymerization. The poly(trimesoyl chloride-melamine)-grafted palygorskite (PTMP) composite was characterized by Fourier transform infrared spectroscopy (FTIR), Energy Dispersive X-Ray Spectroscopy (EDX), N-physisorption, and scanning electron microscope (SEM). The performance of PTMP as an adsorbent was evaluated for the removal of methylene blue dye (MB) in batch and column systems.

Ultra-deep adsorptive desulfurization of fuels on cobalt and molybdenum nanoparticles loaded on activated carbon derived from waste rubber.

The role of cobalt and molybdenum nanoparticles loaded on activated carbon (AC) on the adsorptive desulfurization ability of sulfur-containing compounds was investigated under ambient conditions. The AC was first synthesized and activated, followed by incorporation of the cobalt (Co), molybdenum (Mo) and both Co and Mo nanoparticles. The adsorption activity parameters of the developed composites were determined using surface characterization and N physisorption techniques.