Effects of equivalence ratio on species and soot concentrations in premixed n-heptane flames

The micro-structure of laminar premixed, atmospheric-pressure, fuel-rich flames of n-heptane/oxygen/argon has been studied at two equivalence ratios (C/O = 0.63 and C/O = 0.67). A heated quartz microprobe coupled to an online gas chromatography/mass spectrometry (HP 5890 Series II/HP 5972) has been used to establish the identities and absolute concentrations of stable major, minor, and trace species by the direct analysis of samples withdrawn from the flames. Benzene was the most abundant aromatic compound identified. The largest PAH detected were the family of C18H10 (molecular weight of 226) that include cyclopenta[cd]pyrene and benzo[ghi]fluoranthene, with peak concentrations reaching 8 ppm and 6 ppm, respectively. Soot particle diameters, number densities, and volume fractions were determined using classical light scattering and extinction measurements. The largest soot particle diameter measured was about 18 nm and the soot volume fraction reached the amount of 4.9 × 10-7

Effects of oxygenate additives on polycyclic aromatic hydrocarbons (PAHs) and soot formation

Effects of three oxygenate additives (methanol, ethanol, and MTBE) on the formation of polycyclic aromatic hydrocarbons (PAHs) and soot in laminar, premixed, atmospheric pressure, fuel-rich flames of n-heptane were studied at an equivalence ratio of 2.10. A heated quartz microprobe coupled to online gas chromatography/mass spectrometry was used to establish the identities and absolute concentrations of major, minor, and trace species by the direct analysis of samples withdrawn from the flames. Benzene was the most abundant aromatic compound identified. The largest PAH detected was the family of C18H10 (molecular weight of 226) that includes cyclopenta[cd]pyrene and benzo[ghi]fluoranthene. Soot particle diameters, number densities, and volume fractions were determined using classical light scattering and extinction measurements. All the oxygenate additives studied reduced the mole fractions of aromatic and PAH species, as well as soot formation. However, the reduction in soot formation was comparable for different oxygenates under the experimental conditions investigated

Investigation of ruthenium-copper bimetallic catalysts for direct epoxidation of propylene: A DFT study

Propylene epoxidation reactions are carried out on Ru-Cu(1 1 1) and Cu(1 1 1) surfaces with periodic density functional theory (DFT) calculations. Ru-Cu(1 1 1) surface is modeled as Cu(1 1 1) monolayer totally covering the Ru(0 0 0 1) surface underneath, in accordance with the literature. It is shown that the Ru-Cu(1 1 1) surface is ineffective for propylene oxide formation since it has a lower energy barrier (0.48 eV) for the stripping of the allylic hydrogen of propylene and a higher energy barrier (0.92 eV) towards oxametallacycle formation compared to Cu(1 1 1) surface which has a barrier of 0.83 eV for hydrogen stripping and 0.75 eV for oxametallacycle formation. The reason behind this ineffectiveness is shown to be the higher basicity of the atomic oxygen adsorbed on Ru-Cu(111) compared to Cu(1 11), evaluated by the adsorption of sulfur dioxide onto the systems. The results are consistent both with recent publications about propylene epoxidation and previous studies performed about the structure of Ru-Cu catalysts