Overall mechanism of JP-10 pyrolysis unraveled by large-scale reactive molecular dynamics simulation

Single-Pulse Shock Tube Pyrolysis Study of RP-3 Jet Fuel and Kinetic Modeling

(2021) Ping Zeng et al.   ACS Omega

Single-Pulse Shock Tube Experimental and Kinetic Modeling Study on Pyrolysis of a Direct Coal Liquefaction-Derived Jet Fuel and Its Blends with the Traditional RP-3 Jet Fuel

(2021) Bi-Yao Wang et al.   ACS Omega

An experimental and detailed kinetic modeling study of the pyrolysis and oxidation of allene and propyne over a wide range of conditions

(2021) Snehasish Panigrahy et al.   COMBUSTION AND FLAME

Supercritical Pyrolysis and Coking of JP-10 in Regenerative Cooling Channels

(2020) Yu Pan et al.   ENERGY & FUELS

Shock tube/laser absorption measurements of the pyrolysis of JP-10 fuel

(2020) S.E. Johnson et al.   COMBUSTION AND FLAME

A hierarchical single-pulse shock tube pyrolysis study of C2–C6 1-alkenes

(2020) Shashank S. Nagaraja et al.   COMBUSTION AND FLAME

A pyrolysis study of allylic hydrocarbon fuels

(2020) Shashank S. Nagaraja et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations

(2019) Pei Zhao et al.   ENERGY & FUELS

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

(2019) Muye Feng et al.   FUEL

Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation

(2019) Mo Zheng et al.   FUEL

A physics-based approach to modeling real-fuel combustion chemistry - I. Evidence from experiments, and thermodynamic, chemical kinetic and statistical considerations

(2018) Hai Wang et al.   COMBUSTION AND FLAME

Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD

(2018) Song Han et al.   FUEL

Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics

(2018) Mingjie Gao et al.   FUEL PROCESSING TECHNOLOGY

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

(2018) Chowdhury Ashraf et al.   FUEL

Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations

(2017) Song Han et al.   ENERGY & FUELS

Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics

(2017) Mo Zheng et al.   ENERGY & FUELS

Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations

(2016) Tingting Zhang et al.   ENERGY & FUELS

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation

(2015) Connie W. Gao et al.   COMBUSTION AND FLAME

Bond Energies and Thermochemical Properties of Ring-Opened Diradicals and Carbenes of exo-Tricyclo[5.2.1.02,6]decane

(2015) Jason M. Hudzik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and Modeling Study on the Thermal Decomposition of Jet Propellant-10

(2014) Nick M. Vandewiele et al.   ENERGY & FUELS

Reaction analysis and visualization of ReaxFF molecular dynamics simulations

(2014) Jian Liu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A quantum chemistry study on thermochemical properties of high energy-density endothermic hydrocarbon fuel JP-10

(2014) Xiao-Mei Qin et al.   JOURNAL OF MOLECULAR MODELING

Pyrolytic depositions of hydrocarbon aviation fuels in regenerative cooling channels

(2013) Guozhu Liu et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics

(2013) Mo Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A DFT study on the thermal cracking of JP-10

(2013) Lei Yue et al.   JOURNAL OF MOLECULAR MODELING

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

(2009) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Cracking of JP-10 under Pressure

(2008) Yan Xing et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A