Hongzhi R. Zhang

Emissions from Syngas Combustion

Gasification technology has matured to the point that previously-held hesitations regarding performance and availability have given way to acceptance of the technology for energy generation. Indeed, the past few years have seen a significant increase in the number of gasifiers installed for generation of power and heat, and the number of installations is expected to increase dramatically over the next several decades as demand for efficient and environmentally sound energy generation increases. It is valuable to consider the environmental impact of this new generation of energy production systems, specifically release of gaseous emissions from combustion of the synthesis gas produced by gasification. Emissions from syngas combustion in turbines, engines and boilers are discussed in this review. The types of emissions considered include the unburned fuel components and partially oxidized species, nitrogen and sulfur-containing gases, volatile organic compounds, and other trace elements. Combustion of synthesis gas, in general, produces lower emissions for heat and power generation than conventional liquid and solid fuels. The composition of the syngas strongly influences the level of emissions. Hydrogen and carbon monoxide in synthesis gases results in elevated combustion temperature that facilitates the thermal formation of NO and NO2. In contrast, higher temperatures promote complete combustion and reduce the emission of organic volatiles, which are formed mainly from minor fractions of hydrocarbons in synthesis gases. Particulate matter, metallic compounds and other undesired pollutants are usually removed before firing synthesis gases for heat and power production. Therefore, integrated gasification and combined cycle systems are more environmentally friendly than conventional power generation systems.

Kinetics of Enol Formation from Reaction of OH with Propene

Kinetics of enol generation from propene has been predicted in an effort to understand the presence of enols in flames. A potential energy surface for reaction of OH with propene was computed by CCSD(T)/cc-pVDZ//B3LYP/cc-pVTZ calculations. Rate constants of different product channels and branching ratios were then calculated using the Master Equation formulation (J. Phys. Chem. A 2006, 110, 10528). Of the two enol products, ethenol is dominant over propenol, and its pathway is also the dominant pathway for the OH + propene addition reactions to form bimolecular products. In the temperature range considered, hydrogen abstraction dominated propene + OH consumption by a branching ratio of more than 90%. Calculated rate constants of enol formation were included in the Utah Surrogate Mechanism to model the enol profile in a cyclohexane premixed flame. The extended model shows consistency with experimental data and gives 5% contribution of ethenol formation from OH + propene reaction, the rest coming from ethene + OH.

Combustion reactions of paraffin components in liquid transportation fuels using generic rates

The approach of mechanism generation is the accepted one of assigning generic rates to reactions in the same class. The procedure has been successfully applied to higher paraffins that include detailed sub-models of n-hexane, cyclohexane, n-heptane, n-decane, n-dodecane, and n-hexadecane and semi-detailed sub-models of iso-octane and methyl cyclohexane, in addition to reactions of aromatic formation and oxidation. Comparison between predictions and experimental data were found to be satisfactory for n-heptane, iso-octane, n-decane and gasoline premixed flames. The mechanism was also able to reproduce the measured concentrations for a n-hexadecane experiment in a jet stirred reactor. The numerical accuracy in predicting the flame structures of soot precursors, including acetylene and benzene, is one of the major foci of this study. The predicted maximum concentrations of acetylene and benzene are within 20% for most flames in this study.