4.7 Article

A ReaxFF molecular dynamics study of polycyclic aromatic hydrocarbon oxidation assisted by nitrogen oxides

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Energy & Fuels

Large eddy simulation of soot formation and oxidation for different ambient temperatures and oxygen levels

Zhang Min et al.

Summary: This study investigated the numerical simulation of soot formation and oxidation processes under different ambient conditions. The results showed that ambient temperature and oxygen levels have significant impacts on soot formation, with the formation of soot depending on the precursor substance C2H2 in the fuel-rich region and the oxidation process.

APPLIED ENERGY (2022)

Article Engineering, Chemical

On the reactive coagulation of incipient soot nanoparticles

Dingyu Hou et al.

Summary: This study investigated the coagulation process of two PAH clusters with diameter similar to 2 nm using reactive molecular dynamics simulations. The results showed that the coagulation efficiency decreases with increasing temperature, mainly due to the increased kinetic energy of atoms within the clusters at higher temperatures. Additionally, the introduction of surface sigma-radical site fraction could moderately improve the coagulation efficiency, suggesting a low efficiency of incipient soot nanoparticles with surface sigma-radicals in high temperature flame regions.

JOURNAL OF AEROSOL SCIENCE (2022)

Article Thermodynamics

On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation

Andrea Nobili et al.

Summary: Recent evidence supports resonantly-stabilized radicals as key players in the growth of PAHs. Under combustion conditions, odd-C-numbered PAHs lose hydrogen atoms to form resonantly-stabilized radicals, while even-C-numbered PAHs react as open-shell molecules. The kinetic model incorporating these findings helps to interpret experimental data and contribute to existing chemical kinetic mechanisms.

COMBUSTION AND FLAME (2022)

Article Chemistry, Physical

Atomic-scale probing of defect-assisted Ga intercalation through graphene using ReaxFF molecular dynamics simulations

Nadire Nayir et al.

Summary: This study investigates the defect-mediated surface interactions of gallium metals and trimethyl-gallium molecules with graphene using a combination of theory and experiments. The results reveal the presence of defects in graphene, which act as pathways for gallium intercalation. The study shows that the adsorption of gallium and trimethyl-gallium on graphene is strongly influenced by the presence and size of defects, and these defects catalyze surface reactions.

CARBON (2022)

Article Thermodynamics

Effect of the oxidation-induced fragmentation of primary particles on soot oxidation reactivity

Ye Liu et al.

Summary: This study investigates the effect of oxidation-induced fragmentation on the oxidation reactivity of diesel soot in a CH4 lean premixed flame. The results show that more particle fragmentation occurs during soot burnout, and the internal combustion leads to variations in physicochemical properties, resulting in increased oxidation reactivity of the soot particles.

COMBUSTION AND FLAME (2022)

Article Chemistry, Physical

A simple model catalyst study to distinguish the roles of different oxygen species in propane and soot combustion

Xuezan Mao et al.

Summary: Distinguishing the specific roles of superficial O(x)(n-) and interfacial lattice oxygen in catalytic combustion, especially over catalysts consisting of reducible metal oxides, is important yet difficult. This study compares two natural counterparts, CeO2 (an Oxn-generator) and Pr6O11 (a lattice oxygen contributor), and suggests that catalytic combustion of propane follows a Mars-van Krevelen mechanism, with catalyst lattice oxygen being the dominant reactive phase. In the case of soot combustion, adsorbed O-x(n-) acts as a more sustainable oxidant compared to lattice oxygen. This comparison method is widely applicable for identifying the dominant reactive phases in oxidation reactions over oxide-based catalysts.

APPLIED CATALYSIS B-ENVIRONMENTAL (2022)

Article Chemistry, Physical

Toward full ab initio modeling of soot formation in a nanoreactor

Qingzhao Chu et al.

Summary: We propose a neural network-based model to construct the potential energy surface of soot formation and investigate the critical process of PAH radical inception through molecular dynamics simulations. The results show that physical interaction enhances chemical inception and this enhancement is observed in clusters of pi- and sigma-radicals.

CARBON (2022)

Article Thermodynamics

Soot formation and growth with palladium acetylacetonate-toluene injection in ethylene base flames investigated by in situ synchrotron small-angle X-ray scattering

Fanggang Zhang et al.

Summary: The study investigates the impact of Pd(acac)(2) on soot formation and growth, revealing that low concentrations suppress primary soot particles while higher concentrations have varying effects on soot particle size and volume fractions at different flame regions.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

The role of resonance-stabilized radical chain reactions in polycyclic aromatic hydrocarbon growth: Theoretical calculation and kinetic modeling

Qian Mao et al.

Summary: Resonance-stabilized radical chain (RSRC) reactions have been proposed as alternative pathways for the formation and growth of polycyclic aromatic hydrocarbons (PAHs). This study investigated the growth of indene from a resonance-stabilized cyclopentadienyl radical through a series of RSRC sequences. The addition of acetylene to the above three resonance-stabilized C7H7 isomers forms indene, with benzyl having the highest formation rate constant and cycloheptatrienyl the lowest. The impacts of the investigated reactions on indene formation were explored in counterflow diffusion and laminar premixed flame configurations, with results showing marginal contributions from the RSRC pathways via C2H2 addition to vinylcyclopentadienyl and cycloheptatrienyl radicals.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

Unimolecular reactions of the resonance-stabilized cyclopentadienyl radicals and their role in the polycyclic aromatic hydrocarbon formation

Qian Mao et al.

Summary: Resonance-stabilized cyclopentadienyl radicals are studied for their unimolecular reactions using high-level quantum chemistry and RRKM/master equation calculations. The effects of temperature and pressure on the reaction pathways and rate constants are analyzed, with a focus on their impact on PAH formation.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Thermodynamics

Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions

Xi Zhuo Jiang et al.

Summary: This study combines ReaxFF and eFF MD simulations to investigate the influence of electric fields on ethanol oxidation reactions at atomic and subatomic scales. The results show that the electric field affects different stages of the reaction process in different ways, influencing reaction rates and pathways, as well as electron energy levels, providing unprecedented insights into field-assisted combustion systems design.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2021)

Article Energy & Fuels

Toward high-level theoretical studies on the reaction kinetics of PAHs growth based on HACA pathway: An ONIOM[G3(MP2,CC)//B3LYP:DFT] method developed

Chengcheng Ao et al.

Summary: A new ONIOM method was developed to study the growth mechanism of PAHs, showing lower computational costs and accurate prediction of PAHs growth.
Article Chemistry, Physical

The coalescence of incipient soot clusters

Akaash Sharma et al.

Summary: Reactive molecular dynamics simulations were used to investigate the coalescence of incipient soot clusters. The structure and composition of the formed soot clusters were quantified, and the characteristic coalescence time was tracked at different temperatures. This approach provides significant insight into soot formation and growth mechanisms, facilitating a better understanding and control of soot in combustion processes.

CARBON (2021)

Article Chemistry, Physical

The Bond Dissociation Energy of the N-O Bond

Robert D. Bach et al.

Summary: The bond dissociation energy (BDE) of compounds with N-O bonds was calculated using several methods, with the M06-2X DFT functional providing results in agreement with higher-level composite methods.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Chemistry, Physical

Cyclopentadienyl radical formation from the reaction of excited nitrogen atoms with benzene: a theoretical study

Chih-Hao Chin et al.

Summary: The study investigated the reaction mechanism of N(D-2) + C6H6 and the resulting product branching ratios, revealing potential pathways and product distributions.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Hydrogen abstraction/addition reactions in soot surface growth

Qingzhao Chu et al.

Summary: The study investigated hydrogen abstraction and addition reactions on polycyclic aromatic hydrocarbon monomers and quasi-surface models using the quasi-classical trajectory method. Results showed that the PAH size has a minor impact on hydrogen abstraction rates, but a clear size dependence on hydrogen addition rates. The preferred reaction pathway shifts from hydrogen abstraction to hydrogen addition reactions with increasing temperature.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Environmental Sciences

Mechanism of accelerating soot oxidation by NO2 from diesel engine exhaust

Zehong Li et al.

ENVIRONMENTAL POLLUTION (2020)

Article Thermodynamics

Trace metal assisted polycyclic aromatic hydrocarbons fragmentation, growth and soot nucleation

Qian Mao et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2019)

Article Thermodynamics

Soot light absorption and refractive index during agglomeration and surface growth

Georgios A. Kelesidis et al.

PROCEEDINGS OF THE COMBUSTION INSTITUTE (2019)

Article Chemistry, Physical

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

Malgorzata Kowalik et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Review Thermodynamics

Soot formation in laminar counterflow flames

Yu Wang et al.

PROGRESS IN ENERGY AND COMBUSTION SCIENCE (2019)

Article Astronomy & Astrophysics

Reactivity of coronene with O-atoms, a possible route to ketene in the interstellar medium

Francois Dulieu et al.

MOLECULAR ASTROPHYSICS (2019)

Article Chemistry, Physical

Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons

Qian Mao et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics

Chowdhury Ashraf et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Malte Dontgen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Physics, Multidisciplinary

Absorption-Ablation-Excitation Mechanism of Laser-Cluster Interactions in a Nanoaerosol System

Yihua Ren et al.

PHYSICAL REVIEW LETTERS (2015)

Article Thermodynamics

Impact of nitrogen oxides (NO, NO2, N2O) on the formation of soot

Maria Abian et al.

COMBUSTION AND FLAME (2014)

Article Thermodynamics

Reaction mechanism for the free-edge oxidation of soot by O2

Abhijeet Raj et al.

COMBUSTION AND FLAME (2012)

Article Thermodynamics

The kinetics of oxidation of Diesel soots by NO2

C. J. Tighe et al.

COMBUSTION AND FLAME (2012)

Article Computer Science, Theory & Methods

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

H. M. Aktulga et al.

PARALLEL COMPUTING (2012)

Article Thermodynamics

Comparative study on the growth mechanisms of PAHs

Bikau Shukla et al.

COMBUSTION AND FLAME (2011)

Article Chemistry, Physical

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

Jonathan E. Mueller et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2010)

Article Thermodynamics

A statistical approach to develop a detailed soot growth model using PAH characteristics

Abhijeet Raj et al.

COMBUSTION AND FLAME (2009)

Article Chemistry, Physical

ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation

Kimberly Chenoweth et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Physical

Kinetics of OH radical reaction with anthracene and anthracene-d10

R Ananthula et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Analytical

Interaction mechanism of NO2 with carbon black:: effect of surface oxygen complexes

M Jeguirim et al.

JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2004)

Article Engineering, Chemical

Diesel soot oxidation with NO2:: Engine experiments and simulations

IP Kandylas et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2002)

Article Physics, Condensed Matter

A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons

DW Brenner et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2002)

Article Chemistry, Physical

ReaxFF: A reactive force field for hydrocarbons

ACT van Duin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Review Chemistry, Physical

The oxidation of soot: a review of experiments, mechanisms and models

BR Stanmore et al.

CARBON (2001)