Molecular dynamics simulations of Laser Induced Incandescence (LII) of soot using the ReaxFF reactive force field

Amar Kamat, Adri Van Duin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Laser Induced Incandescence (LII) of soot has developed into a popular method for making in-situ measurements of soot volume fraction and primary particle sizes. However, there is still a lack of understanding regarding the generation and interpretation of the cooling signals. To model heat transfer from the heated soot particles to the surrounding gas, knowledge of the collision-based cooling as well as reactive events, including oxidation (exothermic) and evaporation (endothermic) is essential. We have simulated LII of soot using the ReaxFF reactive force field for hydrocarbon combustion [1]. Soot was modeled as a stack of four graphene sheets linked together using sp3 hybridized carbon atoms. The reactive force field enables us to simulate the effects of conduction, evaporation and oxidation of the soot particle on the cooling signal. Simulations were carried out for both reactive and non-reactive gas species at various pressures, and the subsequent cooling signals of soot were compared and analyzed. We also performed simulations in order to find the thermal accommodation coefficients of soot with various monatomic and diatomic gas molecules. We thus believe that Molecular Dynamics using the ReaxFF reactive force field is a promising approach to simulate LII of soot.

Original languageEnglish (US)
Title of host publicationWestern States Section of the Combustion Institute Spring Technical Meeting 2010
PublisherWestern States Section/Combustion Institute
Pages649-658
Number of pages10
ISBN (Electronic)9781617384196
StatePublished - 2010
EventWestern States Section of the Combustion Institute Spring Technical Meeting 2010 - Boulder, United States
Duration: Mar 22 2010Mar 23 2010

Other

OtherWestern States Section of the Combustion Institute Spring Technical Meeting 2010
CountryUnited States
CityBoulder
Period3/22/103/23/10

Fingerprint

incandescence
Soot
soot
field theory (physics)
Molecular dynamics
molecular dynamics
Lasers
Computer simulation
lasers
simulation
Cooling
cooling
Gases
Evaporation
hydrocarbon combustion
evaporation
diatomic gases
accommodation coefficient
Oxidation
oxidation

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Physical and Theoretical Chemistry
  • Mechanical Engineering

Cite this

Kamat, A., & Van Duin, A. (2010). Molecular dynamics simulations of Laser Induced Incandescence (LII) of soot using the ReaxFF reactive force field. In Western States Section of the Combustion Institute Spring Technical Meeting 2010 (pp. 649-658). Western States Section/Combustion Institute.
Kamat, Amar ; Van Duin, Adri. / Molecular dynamics simulations of Laser Induced Incandescence (LII) of soot using the ReaxFF reactive force field. Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute, 2010. pp. 649-658
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abstract = "Laser Induced Incandescence (LII) of soot has developed into a popular method for making in-situ measurements of soot volume fraction and primary particle sizes. However, there is still a lack of understanding regarding the generation and interpretation of the cooling signals. To model heat transfer from the heated soot particles to the surrounding gas, knowledge of the collision-based cooling as well as reactive events, including oxidation (exothermic) and evaporation (endothermic) is essential. We have simulated LII of soot using the ReaxFF reactive force field for hydrocarbon combustion [1]. Soot was modeled as a stack of four graphene sheets linked together using sp3 hybridized carbon atoms. The reactive force field enables us to simulate the effects of conduction, evaporation and oxidation of the soot particle on the cooling signal. Simulations were carried out for both reactive and non-reactive gas species at various pressures, and the subsequent cooling signals of soot were compared and analyzed. We also performed simulations in order to find the thermal accommodation coefficients of soot with various monatomic and diatomic gas molecules. We thus believe that Molecular Dynamics using the ReaxFF reactive force field is a promising approach to simulate LII of soot.",
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Kamat, A & Van Duin, A 2010, Molecular dynamics simulations of Laser Induced Incandescence (LII) of soot using the ReaxFF reactive force field. in Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute, pp. 649-658, Western States Section of the Combustion Institute Spring Technical Meeting 2010, Boulder, United States, 3/22/10.

Molecular dynamics simulations of Laser Induced Incandescence (LII) of soot using the ReaxFF reactive force field. / Kamat, Amar; Van Duin, Adri.

Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute, 2010. p. 649-658.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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N2 - Laser Induced Incandescence (LII) of soot has developed into a popular method for making in-situ measurements of soot volume fraction and primary particle sizes. However, there is still a lack of understanding regarding the generation and interpretation of the cooling signals. To model heat transfer from the heated soot particles to the surrounding gas, knowledge of the collision-based cooling as well as reactive events, including oxidation (exothermic) and evaporation (endothermic) is essential. We have simulated LII of soot using the ReaxFF reactive force field for hydrocarbon combustion [1]. Soot was modeled as a stack of four graphene sheets linked together using sp3 hybridized carbon atoms. The reactive force field enables us to simulate the effects of conduction, evaporation and oxidation of the soot particle on the cooling signal. Simulations were carried out for both reactive and non-reactive gas species at various pressures, and the subsequent cooling signals of soot were compared and analyzed. We also performed simulations in order to find the thermal accommodation coefficients of soot with various monatomic and diatomic gas molecules. We thus believe that Molecular Dynamics using the ReaxFF reactive force field is a promising approach to simulate LII of soot.

AB - Laser Induced Incandescence (LII) of soot has developed into a popular method for making in-situ measurements of soot volume fraction and primary particle sizes. However, there is still a lack of understanding regarding the generation and interpretation of the cooling signals. To model heat transfer from the heated soot particles to the surrounding gas, knowledge of the collision-based cooling as well as reactive events, including oxidation (exothermic) and evaporation (endothermic) is essential. We have simulated LII of soot using the ReaxFF reactive force field for hydrocarbon combustion [1]. Soot was modeled as a stack of four graphene sheets linked together using sp3 hybridized carbon atoms. The reactive force field enables us to simulate the effects of conduction, evaporation and oxidation of the soot particle on the cooling signal. Simulations were carried out for both reactive and non-reactive gas species at various pressures, and the subsequent cooling signals of soot were compared and analyzed. We also performed simulations in order to find the thermal accommodation coefficients of soot with various monatomic and diatomic gas molecules. We thus believe that Molecular Dynamics using the ReaxFF reactive force field is a promising approach to simulate LII of soot.

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Kamat A, Van Duin A. Molecular dynamics simulations of Laser Induced Incandescence (LII) of soot using the ReaxFF reactive force field. In Western States Section of the Combustion Institute Spring Technical Meeting 2010. Western States Section/Combustion Institute. 2010. p. 649-658