Atomistic scale investigation of PAH curvature effects on soot oxidation

Abhishek Jain, Adri Van Duin

Research output: Contribution to conferencePaper

Abstract

Polycyclic Aromatic Hydrocarbons (PAH) form are the basic structure building blocks of a soot particle. The soot particle consists of a network of PAH molecules in a soot particle which may be planar or curved. The oxidation of soot is affected by a variety of factors, ranging from the presence of surface functional groups to the placement and structure of the PAH molecules. Recent studies [give a reference, if allowed] have shown that curved PAH molecules react with O2 at a higher rate than plane PAH molecules. As such, in this study we try to understand the role, the structure of PAH has on the oxidation behavior of soot. For this purpose, we use atomistic-level molecular dynamics (MD) simulations with the ReaxFF force field to study the reactivity of Pyrene (representative of planar PAHs) and coroannulene (representative of curved PAHs) in the presence of O2 molecules. To highlight the role of PAH curvature on soot oxidation we compare reaction rates of the representative PAH and examine reaction pathways to understand the preferred favored pathways in the reaction mechanisms.

Original languageEnglish (US)
StatePublished - Jan 1 2017
Event10th U.S. National Combustion Meeting - College Park, United States
Duration: Apr 23 2017Apr 26 2017

Other

Other10th U.S. National Combustion Meeting
CountryUnited States
CityCollege Park
Period4/23/174/26/17

Fingerprint

Soot
Polycyclic Aromatic Hydrocarbons
soot
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
curvature
Oxidation
oxidation
Molecules
molecules
Functional groups
Reaction rates
Pyrene
Molecular dynamics
pyrenes
field theory (physics)
reaction kinetics
reactivity
molecular dynamics
Computer simulation

All Science Journal Classification (ASJC) codes

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

Cite this

Jain, A., & Van Duin, A. (2017). Atomistic scale investigation of PAH curvature effects on soot oxidation. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.
Jain, Abhishek ; Van Duin, Adri. / Atomistic scale investigation of PAH curvature effects on soot oxidation. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.
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Jain, A & Van Duin, A 2017, 'Atomistic scale investigation of PAH curvature effects on soot oxidation' Paper presented at 10th U.S. National Combustion Meeting, College Park, United States, 4/23/17 - 4/26/17, .

Atomistic scale investigation of PAH curvature effects on soot oxidation. / Jain, Abhishek; Van Duin, Adri.

2017. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.

Research output: Contribution to conferencePaper

TY - CONF

T1 - Atomistic scale investigation of PAH curvature effects on soot oxidation

AU - Jain, Abhishek

AU - Van Duin, Adri

PY - 2017/1/1

Y1 - 2017/1/1

N2 - Polycyclic Aromatic Hydrocarbons (PAH) form are the basic structure building blocks of a soot particle. The soot particle consists of a network of PAH molecules in a soot particle which may be planar or curved. The oxidation of soot is affected by a variety of factors, ranging from the presence of surface functional groups to the placement and structure of the PAH molecules. Recent studies [give a reference, if allowed] have shown that curved PAH molecules react with O2 at a higher rate than plane PAH molecules. As such, in this study we try to understand the role, the structure of PAH has on the oxidation behavior of soot. For this purpose, we use atomistic-level molecular dynamics (MD) simulations with the ReaxFF force field to study the reactivity of Pyrene (representative of planar PAHs) and coroannulene (representative of curved PAHs) in the presence of O2 molecules. To highlight the role of PAH curvature on soot oxidation we compare reaction rates of the representative PAH and examine reaction pathways to understand the preferred favored pathways in the reaction mechanisms.

AB - Polycyclic Aromatic Hydrocarbons (PAH) form are the basic structure building blocks of a soot particle. The soot particle consists of a network of PAH molecules in a soot particle which may be planar or curved. The oxidation of soot is affected by a variety of factors, ranging from the presence of surface functional groups to the placement and structure of the PAH molecules. Recent studies [give a reference, if allowed] have shown that curved PAH molecules react with O2 at a higher rate than plane PAH molecules. As such, in this study we try to understand the role, the structure of PAH has on the oxidation behavior of soot. For this purpose, we use atomistic-level molecular dynamics (MD) simulations with the ReaxFF force field to study the reactivity of Pyrene (representative of planar PAHs) and coroannulene (representative of curved PAHs) in the presence of O2 molecules. To highlight the role of PAH curvature on soot oxidation we compare reaction rates of the representative PAH and examine reaction pathways to understand the preferred favored pathways in the reaction mechanisms.

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Jain A, Van Duin A. Atomistic scale investigation of PAH curvature effects on soot oxidation. 2017. Paper presented at 10th U.S. National Combustion Meeting, College Park, United States.