tailieunhanh - Theoretical kinetics study of The HO2 and C2H5OH: Hydrogen abstraction reaction

C2H5OH has been using as an alternative fuel for decades; HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C2H5OH and HO2 radical have been investigated using the molecular parameters for the reactants, transition states and products predicted at the CCSD(T)//B3LYP/6-311++G(3df,2p) level of theory. | VNU Journal of Science Mathematics Physics Vol. 36 No. 1 2020 80-86 Original Article Theoretical Kinetics Study of The HO2 and C2H5OH Hydrogen Abstraction Reaction Nguyen Trong Nghia School of Chemical Engineering Hanoi University of Science and Technology 1 Dai Co Viet Hai Ba Trung Hanoi Vietnam Received 29 January 2020 Revised 19 February 2020 Accepted 24 February 2020 Abstract C2H5OH has been using as an alternative fuel for decades HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C 2H5OH and HO2 radical have been investigated using the molecular parameters for the reactants transition states and products predicted at the CCSD T B3LYP 6-311 G 3df 2p level of theory. There are ten pair products have been found including C2H5O H2O2 PR1 CH3CHOH H2O2 PR2 CH2CH2OH H2O2 PR3 CH3CH2OOOH H PR4 C2H5 HOOOH PR5 CH3CH2OOH OH PR6 CH3CH OH OOH H PR7 HOCH2CH2OH H PR8 HOOCH3 CH2OH PR9 and CH3 HOOCH2OH PR10 in which the second and third ones are the major channels. The rate constants and branching ratios for all H-abstraction reactions have been calculated using the conventional transition state theory with asymmetric Eckart tunneling corrections for the temperature ranging from 298 to 2000 K. Keywords DFT C2H5OH HO2 potential energy surface kinetics. 1. Introduction HO2 radical plays a pivotal role at intermediate temperatures in the combustion. 1 It has been detected in the experimental studies where the reaction between the O2 molecule and H atom was suggested as a source of HO2 radical O2 H HO2. 1-3 The reactions of HO2 radical with alcohols such as CH3OH n i s t-C4H9OH have been investigated by both experimental and theoretical techniques. 2-7 The theoretical studies only focused on hydrogen abstractions. Moreover the reaction ________ Corresponding author. Email address https 2588-1124 80 . Nghia VNU Journal of Science Mathematics Physics Vol. 36 No. 1 2020 .

• Toán học
• Potential energy surface
• Theoretical kinetics study
• Hydrogen abstraction reaction
• The reaction between
• Transition states
• Products predicted
• Journal of Chemistry
• Interaction second virial coefficients
• Dimer co co from new ab
• Initio potential energy surface
• The basis set superposition error
• Intermolecular interaction potentials
• Micro organisms
• Contact angle
• Surface free energy
• P–xylene adhesion
• Zeta potential
• Surface charg
• BMC Chemistry
• Chemical vapour deposition
• Cadmium chalcogenides
• Density functional theory
• Hydrogen bond
• Blue shift
• Hydrogen cyanide
• CHCl3 molecule
• Bài viết nghiên cứu khoa học
• Reaction mechanism
• Quantum chemical methods
• Reactions of trimethylaluminum