Theoretical study on the kinetics of hydrogen cyanide and hydrogen isocyanide reactions with the methyl radical.

The detailed kinetic mechanisms for the reactions of hydrogen cyanide (HCN) and hydrogen isocyanide (HNC) with the methyl radical (CH) are discussed. These are important reactions in combustion and Titan's atmosphere chemistry and were investigated at the CCSD(T)/cc-pVQZ//M06-2X/6-311++G(2df,2p) level of theory. The multiwell and multichannel potential energy surface (PES) was constructed.

Kinetic Study and Rate Coefficient Calculations of the Reaction of 1-Hydroxyethyl Radical with Nitric Oxide.

The kinetic study of the reaction of 1-hydroxyethyl radicals (CHCHOH) with nitric oxide (NO) was performed over the temperature range of 200-1100 K and the pressure range of 1.0 × 10 to 10.0 bar.

Theoretical Study on the Reaction of Nitric Oxide with Propargyl Radical.

The reaction of nitric oxide (NO) with propargyl radical (CH) was investigated at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(df, pd) level of theory. The rate coefficients of the system were determined by using the RRKM-CVT method with Eckart tunneling correction over a temperature range of 200-800 K and a pressure range of 1.0 × 10 to 10.

Mechanistic Study of the Reactions of Methyl Peroxy Radical with Methanol or Hydroxyl Methyl Radical.

An ab initio and direct dynamic study of the reactions of CHO + CHOH and CHO + CHOH has been carried out over the temperature range of 300-1500 K. All stationary points were calculated at the MP2/aug-cc-pVTZ level of theory for CHO + CHOH or at the M06-2X/MG3S level of theory for CHO + CHOH and identified for the local minimum. The energetic parameters were refined at the QCISD(T)/cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory.

Carbonyl compound emissions from a heavy-duty diesel engine fueled with diesel fuel and ethanol-diesel blend.

This paper presents an investigation of the carbonyl emissions from a direct injection heavy-duty diesel engine fueled with pure diesel fuel (DF) and blended fuel containing 15% by volume of ethanol (E/DF). The tests have been conducted under steady-state operating conditions at 1200, 1800, 2600 rpm and idle speed. The experimental results show that acetaldehyde is the most predominant carbonyl, followed by formaldehyde, acrolein, acetone, propionaldehyde and crotonaldehyde, produced from both fuels.