Browsing College of Science by Author "Sun, Yanjin"
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An ab initio/transition state theory study of the reactions of Ċ5H9 species of relevance to 1,3-Pentadiene, Part II: Pressure dependent rate constants and implications for combustion modeling
Sun, Yanjin; Zhou, Chong-Wen; Somers, Kieran P.; Curran, Henry J. (American Chemical Society, 2020-05-12)The temperature- and pressure-dependence of rate constants for several radicals and unsaturated hydrocarbons reactions (1,3-C5H8/1,4-C5H8/cyC(5)H(8) + (H)over dot, C2H4 + (C)over dot(3)H5-a, C3H6 + (C)over dot(2)H(3)) are ... -
Comparative chemical kinetic analysis and skeletal mechanism generation for syngas combustion with NOx chemistry
Wang, Quan-De; Sun, Yanjin; Curran, Henry J. (American Chemical Society, 2019-12-09)Emission of nitrogen oxides (NOx) are one of the major environmental concerns arising from the combustion of syngas. Strategies to reduce emission and improve the efficiency of syngas combustion can be developed using ... -
Hindered rotor benchmarks for the transition states of free radical additions to unsaturated hydrocarbons
Sun, Yanjin; Somers, Kieran P.; Wang, Quan-De; Farrell, Caoimhe; Curran, Henry J. (Royal Society of Chemistry, 2020-11-03)The hindered internal rotors of 32 transition states (TSs) formed through four free radicals, namely methyl, vinyl, ethyl, methoxy (CH3, C2H3, C2H5, CH3) additions to acetylene, ethylene, allene, propyne, and propene ...