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Kinetics of C10H7Br Pyrolysis

Journal Article · · Bulletin of the Lebedev Physics Institute
 [1];  [2];  [3];  [4];  [4];  [5];  [1]
  1. Samara National Research University (Russian Federation); Russian Academy of Sciences (RAS), Moscow (Russian Federation). P.N. Lebedev Physical Institute
  2. Univ. of Hawaii at Manoa, Honolulu, HI (United States)
  3. Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
  4. Samara National Research University (Russian Federation)
  5. Samara National Research University (Russian Federation); Florida International Univ. (FIU), Miami, FL (United States)
+ Show Author Affiliations

Here, the temperature and pressure-dependent rate constants for the process C10H7Br ↔ C10H7+Br were evaluated using the variable reaction coordinate transition state theory VRC-TST. The calculated rate constants and computational fluid dynamics (CFD) calculations were employed to estimate the pyrolysis efficiency of 2-bromonaphthalene in the resistively-heated SiC high-temperature “chemical reactor” at the temperature of about 1500 K. The observed 40% pyrolysis efficiency is reproduced by CFD calculations if the value of the calculated rate constant for the C10H7Br pyrolysis is increased by a factor of 2.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC); Ministry of Education and Science of the Russian Federation
DOE Contract Number:
AC02-05CH11231; 14.Y26.31.0020
OSTI ID:
1560565
Journal Information:
Bulletin of the Lebedev Physics Institute, Vol. 45, Issue 10; ISSN 1068-3356
Publisher:
Springer
Country of Publication:
United States
Language:
English

References (11)

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Pyrene synthesis in circumstellar envelopes and its role in the formation of 2D nanostructures March 2018
Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning February 2018
Reaction Mechanism of Naphthyl Radicals with Molecular Oxygen. 1. Theoretical Study of the Potential Energy Surface February 2012
Flash pyrolytic production of rotationally cold free radicals in a supersonic jet. Resonant multiphoton spectrum of the 3p2A2" .rarw. X2A2" origin band of methyl May 1986
The properties of a micro-reactor for the study of the unimolecular decomposition of large molecules September 2014
Boundary-Layer Model to Predict Chemically Reacting Flow within Heated, High-Speed, Microtubular Reactors: PREDICTING CHEMICALLY REACTING FLOW WITHIN HEATED, MICROTUBULAR REACTORS April 2018
Transition State Theory for Multichannel Addition Reactions:  Multifaceted Dividing Surfaces November 2003

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