Title: Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1]; ORCiD logo [2];  [3];  [4]; ORCiD logo [5];  [3]; ORCiD logo [6]
  1. Samara Univ. (Russian Federation); Lebedev Physical Inst. of the Russian Academy of Science, Samara (Russian Federation); University of Hawaii at Manoa
  2. Univ. of Hawaii at Manoa, Honolulu, HI (United States); Samara Univ. (Russian Federation)
  3. Samara Univ. (Russian Federation); Lebedev Physical Inst. of the Russian Academy of Science, Samara (Russian Federation)
  4. Samara Univ. (Russian Federation)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  6. Samara Univ. (Russian Federation); Florida International Univ., Miami, FL (United States)
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Computational fluid dynamics (CFD) simulations and isothermal approximation were applied for the interpretation of experimental measurements of the C10H7Br pyrolysis efficiency in the high-temperature microreactor and of the pressure drop in the flow tube of the reactor. Applying isothermal approximation allows the derivation of analytical relationships between the kinetic, gas flow, and geometrical parameters of the microreactor, which, along with CFD simulations, accurately predict the experimental observations. On the basis of the obtained analytical relationships, a clear strategy for measuring rate coefficients of (pseudo) first-order bimolecular and unimolecular reactions using the microreactor was proposed. The pressure- and temperature-dependent rate coefficients for the C10H7Br pyrolysis calculated using variable reaction coordinate transition state theory were invoked to interpret the experimental data on the pyrolysis efficiency.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of Hawaii at Manoa, Honolulu, HI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Grant/Contract Number:
AC02-05CH11231; FG02-03ER15411
OSTI ID:
1603090
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 45 Vol. 122; ISSN 1089-5639
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (4)

Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions journal August 2019
Reactivity of the Indenyl Radical (C 9 H 7 ) with Acetylene (C 2 H 2 ) and Vinylacetylene (C 4 H 4 ) journal April 2019
Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions journal August 2019
Metamorphic meta isomer: carbon dioxide and ketenes are formed via retro-Diels–Alder reactions in the decomposition of meta -benzenediol journal January 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY