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Accessibility information
Author(s):   Panteleev, S.V.; Masunov, A.E.; Vasu, S.S.
Title:   Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 2: Boxed MD Study of CO plus OH -> CO2 + H Reaction Kinetics
Journal:   J. Phys. Chem. A
Volume:   122
Page(s):   897 - 908
Year:   2018
Reference type:   Journal article
Squib:   2018PAN/MAS897-908

Reaction:   CO + H2CO2 +
Reaction order:   2
Temperature:   400 - 1600 K
Pressure:  1.01 bar
Rate expression:   8.42x10-10 [±1.23x10-11 cm3/molecule s] (T/298 K)(-0.84±0.01) e-207317 [±4351 J/mole]/RT
Category:  Theory
Data type:   Other theoretical
Pressure dependence:   Rate constant is pressure dependent
Comments:   The reaction was studied using boxed molecular dynamics simulations at QM/MM theory level with periodical boundary conditions. Modified Arrhenius expressions were parameterized in a wide range of pressures (1−1000 atm) and temperatures (400−1600 K). The quoted extression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
400 5.57E-37
500 1.20E-31
600 4.18E-28
700 1.39E-25
800 1.07E-23
900 3.09E-22
1000 4.51E-21
1100 4.02E-20
1200 2.47E-19
1300 1.14E-18
1400 4.22E-18
1500 1.31E-17
1600 3.50E-17