An extensive mechanism for the OH-initiated oxidation of β-pinene up to the first-generation products was derived based on quantum chemical calculations, theoretical kinetics, and structure-activity relationships. The resulting mechanism deviates from earlier explicit mechanisms in several key areas, leading to a different product yield prediction. Under oxidative conditions, the inclusion of r...

A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene has been performed using ignition delay time (IDT) measurements both a high-pressure shock tube and rapid compression machine, at an equivalence ratio 1.0 in ‘air’, pressure 30 atm the temperature range 600–1300 K. At low temperatures (< 950 K), results show that 1-alkenes with longer carbon chains higher fuel reactivit...

On the basis of experimental data a kinetic model for the heterogeneous interaction between alkylperoxyradicals and organic compounds in Langmuir- Hinshelwood approach at room temperature has been offered.The effect of oxygen on the kinetics of process in the presence, [O2]o = 1 x 1011 – 1.6 x 1012 molecules.cm-2, and absence of oxygen has been analyzed. Over time the chain degenerate branching...

A possible source of chain-branching in low temperature combustion is thermal decomposition of alkyl hydroperoxides (R 0OOH). One way these species can be produced is via H atom abstraction reactions from alkanes (RH) by alkylperoxy radicals R0O 2 . An earlier study focussing on the abstraction from ethane by HO 2 , CH3O 2 and C2H5O 2 revealed that these reactions have a noticeable impact on ca...

As a starting channel, the H-intermigration reaction of alkylperoxy radicals (ROO radicals) that yields hydroperoxyl alkyl (QOOH determines low-temperature chemistry alkanes. In this work, type was investigated for typical cyclic alkanes, which are important fuel components and soot precursors, using theoretical ab initio methods. First, all molecular geometries vibrational frequencies were com...

Formation of the key general radical chain carriers, ˙OH and HO2˙, during pulsed-photolytic ˙Cl-initiated oxidation of tetrahydropyran and cyclohexane are measured with time-resolved infrared absorption in a temperature-controlled Herriott multipass cell in the temperature range of 500-750 K at 20 Torr. The experiments show two distinct timescales for HO2˙ and ˙OH formation in the oxidation of ...

The ring closure in unsaturated alkyl peroxy radicals can be a competitive process the atmospheric oxidation of biogenic organic compounds.

qct calculations were performed to study the behavior of energized nh2oh formed by association collision of nh2 radical with oh radical. a potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. h2o, hon, hno, nh3, o, h2no, cis or trans-honh, and h products and two vibrationally energized nh2oh and nh3o adducts were obs...

antioxidants are vital substances which possess the ability to protect the body from damage caused by free radical induced oxidative stress. a variety of free radical scavenging antioxidants exist within the body which many of them are derived from dietary sources like fruits, vegetables and teas. in this study the antioxidant activity and radical scavenging activity of methanolic extracts of s...