Pyrolysis of fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study

Sharmin Shabnam, Chowdhury Ashraf, Abhishek Jain, Yuan Xuan, Adri Van Duin

Research output: Contribution to conferencePaper

Abstract

Combustion devices such as rocket engines, gas turbines and HCCI engines frequently operate at a pressure higher than the critical pressure of the fuel or the oxidizer. These high-pressure conditions can significantly alter their chemical properties and application of existing chemical kinetics models will be significantly limited as they are developed only considering temperature dependence on the reaction rates via simple Arrhenius-type rate laws while neglecting pressure dependence on combustion pathways. This significantly prohibits transferring the models directly from low pressure to high pressure regime. In this presentation, we will demonstrate how the ReaxFF reactive force field method can be used as a valuable tool to study combustion kinetics of fuels and fuel mixtures at supercritical condition. The objective of this study is to investigate how the presence of a highly reactive fuel can alter the properties of a much less reactive fuel during pyrolysis. We will compare our results with continuum simulation results and elaborate why the continuum results fail to capture the phenomenon predicted by the ReaxFF simulations. This study enables us to identify the pressure/temperature regime and the mixing conditions where the simple first order kinetics and Arrhenius type relations do not prevail and the probable reasons behind this characteristic. Our results indicate that, ReaxFF force field based molecular dynamics simulations can provide important atomistic insights on the combustion properties of fuel mixtures at supercritical conditions where the experiments are difficult to perform.

Original languageEnglish (US)
StatePublished - Jan 1 2018
Event2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018 - State College, United States
Duration: Mar 4 2018Mar 7 2018

Other

Other2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018
CountryUnited States
CityState College
Period3/4/183/7/18

Fingerprint

pyrolysis
Molecular dynamics
Pyrolysis
molecular dynamics
field theory (physics)
reaction kinetics
continuums
rocket engines
oxidizers
critical pressure
simulation
gas turbines
kinetics
Kinetics
chemical properties
Rocket engines
pressure dependence
engines
Reaction kinetics
Chemical properties

All Science Journal Classification (ASJC) codes

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

Cite this

Shabnam, S., Ashraf, C., Jain, A., Xuan, Y., & Van Duin, A. (2018). Pyrolysis of fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.
Shabnam, Sharmin ; Ashraf, Chowdhury ; Jain, Abhishek ; Xuan, Yuan ; Van Duin, Adri. / Pyrolysis of fuel mixtures at supercritical conditions : A ReaxFF molecular dynamics study. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.
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Shabnam, S, Ashraf, C, Jain, A, Xuan, Y & Van Duin, A 2018, 'Pyrolysis of fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study' Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States, 3/4/18 - 3/7/18, .

Pyrolysis of fuel mixtures at supercritical conditions : A ReaxFF molecular dynamics study. / Shabnam, Sharmin; Ashraf, Chowdhury; Jain, Abhishek; Xuan, Yuan; Van Duin, Adri.

2018. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.

Research output: Contribution to conferencePaper

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T1 - Pyrolysis of fuel mixtures at supercritical conditions

T2 - A ReaxFF molecular dynamics study

AU - Shabnam, Sharmin

AU - Ashraf, Chowdhury

AU - Jain, Abhishek

AU - Xuan, Yuan

AU - Van Duin, Adri

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Y1 - 2018/1/1

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AB - Combustion devices such as rocket engines, gas turbines and HCCI engines frequently operate at a pressure higher than the critical pressure of the fuel or the oxidizer. These high-pressure conditions can significantly alter their chemical properties and application of existing chemical kinetics models will be significantly limited as they are developed only considering temperature dependence on the reaction rates via simple Arrhenius-type rate laws while neglecting pressure dependence on combustion pathways. This significantly prohibits transferring the models directly from low pressure to high pressure regime. In this presentation, we will demonstrate how the ReaxFF reactive force field method can be used as a valuable tool to study combustion kinetics of fuels and fuel mixtures at supercritical condition. The objective of this study is to investigate how the presence of a highly reactive fuel can alter the properties of a much less reactive fuel during pyrolysis. We will compare our results with continuum simulation results and elaborate why the continuum results fail to capture the phenomenon predicted by the ReaxFF simulations. This study enables us to identify the pressure/temperature regime and the mixing conditions where the simple first order kinetics and Arrhenius type relations do not prevail and the probable reasons behind this characteristic. Our results indicate that, ReaxFF force field based molecular dynamics simulations can provide important atomistic insights on the combustion properties of fuel mixtures at supercritical conditions where the experiments are difficult to perform.

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Shabnam S, Ashraf C, Jain A, Xuan Y, Van Duin A. Pyrolysis of fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study. 2018. Paper presented at 2018 Spring Technical Meeting of the Eastern States Section of the Combustion Institute, ESSCI 2018, State College, United States.