TY - JOUR
T1 - Direct Dynamics Simulations of the 3CH2+ 3O2Reaction at High Temperature
AU - Lakshmanan, Sandhiya
AU - Pratihar, Subha
AU - Hase, William L.
N1 - Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/1/21
Y1 - 2021/1/21
N2 - Direct dynamics simulations with the M06/6-311++G(d,p) level of theory were performed to study the 3CH2 + 3O2 reaction at 1000 K temperature on the ground state singlet surface. The reaction is complex with formation of many different product channels in highly exothermic reactions. CO, CO2, H2O, OH, H2, O, H, and HCO are the products formed from the reaction. The total simulation rate constant for the reaction at 1000 K is (1.2 ± 0.3) × 10-12 cm3 molecule-1 s-1, while the simulation rate constant at 300 K is (0.96 ± 0.28) × 10-12 cm3 molecule-1 s-1. The simulated product yields show that CO is the dominant product and the CO:CO2 ratio is 5.3:1, in good comparison with the experimental ratio of 4.3:1 at 1000 K. On comparing the product yields for the 300 and 1000 K simulations, we observed that, except for CO and H2O, the yields of the other products at 1000 K are lower at 300 K, showing a negative temperature dependence.
AB - Direct dynamics simulations with the M06/6-311++G(d,p) level of theory were performed to study the 3CH2 + 3O2 reaction at 1000 K temperature on the ground state singlet surface. The reaction is complex with formation of many different product channels in highly exothermic reactions. CO, CO2, H2O, OH, H2, O, H, and HCO are the products formed from the reaction. The total simulation rate constant for the reaction at 1000 K is (1.2 ± 0.3) × 10-12 cm3 molecule-1 s-1, while the simulation rate constant at 300 K is (0.96 ± 0.28) × 10-12 cm3 molecule-1 s-1. The simulated product yields show that CO is the dominant product and the CO:CO2 ratio is 5.3:1, in good comparison with the experimental ratio of 4.3:1 at 1000 K. On comparing the product yields for the 300 and 1000 K simulations, we observed that, except for CO and H2O, the yields of the other products at 1000 K are lower at 300 K, showing a negative temperature dependence.
UR - http://www.scopus.com/inward/record.url?scp=85099610370&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.0c09945
DO - 10.1021/acs.jpca.0c09945
M3 - Article
C2 - 33405928
AN - SCOPUS:85099610370
SN - 1089-5639
VL - 125
SP - 621
EP - 627
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 2
ER -