ReaxFF study on combustion mechanism of ethanol/nitromethane

Evaluation of dry corn ethanol bio-refinery concepts for the production of sustainable aviation fuel

(2021) Abid H. Tanzil et al.   BIOMASS & BIOENERGY

A new approach for producing mid-ethanol fuels E30 based on low-octane hydrocarbon surrogate blends

(2021) Mikhail A. Ershov et al.   FUEL PROCESSING TECHNOLOGY

High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation

(2021) Yutong Wang et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

A New Detailed Ethanol Kinetic Mechanism at Engine-Relevant Conditions

(2020) Shrabanti Roy et al.   ENERGY & FUELS

ReaxFF Study of Ethanol Oxidation in O2/N2 and O2/CO2 Environments at High Temperatures

(2020) Sarah Arvelos et al.   Journal of Chemical Information and Modeling

Thermal Decomposition Characteristics and Thermal Safety of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate Based on Microcalorimetric Experiment and Decoupling Method

(2020) Yabei Xu et al.   Journal of Physical Chemistry C

Diagnosis and Improvement of Combustion Characteristics of Methanol Miniature Reciprocating Piston Internal Combustion Engine

(2020) Gangzhi Tang et al.   Micromachines

Reaction Rates in Nitromethane under High Pressure from Density Functional Tight Binding Molecular Dynamics Simulations

(2020) Romain Perriot et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation methods of cotton pyrolysis based on ReaxFF and the influence of volatile removal ratio on volatile evolution and char formation

(2020) Adili Batuer et al.   CHEMICAL ENGINEERING JOURNAL

Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation

(2020) Qiang Liu et al.   FUEL

Thermal Safety Performance Evaluation for Typical Free Radical Polymerization Initiator of Tert ‐butyl Peroxypivalate

(2020) Xingliang Wu et al.   ChemistrySelect

ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene

(2020) Dikun Hong et al.   ENERGY

A comprehensive review on the effects of additives on fundamental combustion characteristics and pollutant formation of biodiesel and ethanol

(2020) Chia Chun Lee et al.   FUEL

Oxidation behaviors and nanostructure of particulate matter produced from a diesel engine fueled with n-pentanol and 2-ethylhexyl nitrate additives

(2020) Xiaochen Wang et al.   FUEL

Effect of additive structure on the performance of biodiesel fuel winterization

(2020) Masahiro Abe et al.   FUEL

Performance Enhancement of a Small Two-Stroke Engine Using Nitromethane Blends

(2019) S. Raviteja et al.   JOURNAL OF PROPULSION AND POWER

Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions

(2019) Christoph K. Jung et al.   Journal of Chemical Theory and Computation

Hypergolic ignition delay studies of solidified ethanol fuel with hydrogen peroxide for hybrid rockets

(2019) Jerin John et al.   COMBUSTION AND FLAME

Ignition and combustion characterization of single nitromethane and isopropyl nitrate monopropellant droplets under high-temperature and quasi-steady conditions

(2019) Angela Mbugua et al.   COMBUSTION AND FLAME

High-Quality Jet Fuel Blend Production by Oxygen-Containing Terpenoids Hydroprocessing

(2018) Chao Ju et al.   ACS Sustainable Chemistry & Engineering

Ethanol oxidation with high water content: A reactive molecular dynamics simulation study

(2018) Muye Feng et al.   FUEL

Molecular Simulation of the Catalytic Cracking of Hexadecane on ZSM-5 Catalysts Based on Reactive Force Field (ReaxFF)

(2017) Zhuojun Chen et al.   ENERGY & FUELS

ReaxFF molecular dynamics simulation of pyrolysis and combustion of pyridine

(2017) Jia Liu et al.   FUEL PROCESSING TECHNOLOGY

Thermodynamic Simulation of the RDX–Aluminum Interface Using ReaxFF Molecular Dynamics

(2017) Ning Wang et al.   Journal of Physical Chemistry C

Experimental and modeling study on pyrolysis of n -decane initiated by nitromethane

(2016) Zhenjian Jia et al.   COMBUSTION AND FLAME

Combustion characteristics of wet ethanol ignited using a focused Q-switched Nd:YAG nanosecond laser

(2016) Kazi Mostafijur Rahman et al.   FUEL

A mechanistical study on non-equilibrium reaction pathways in solid nitromethane (CH3NO2) and D3-nitromethane (CD3NO2) upon interaction with ionizing radiation

(2015) Ralf I. Kaiser et al.   CHEMICAL PHYSICS LETTERS

Environmental and Energy Assessment of Small Scale Ethanol Fuel Production

(2015) Flávio D. Mayer et al.   ENERGY & FUELS

Properties of Ethanol Fuel Blends Made with Natural Gasoline

(2015) Teresa L. Alleman et al.   ENERGY & FUELS

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

(2015) Malte Döntgen et al.   Journal of Chemical Theory and Computation

Novel Reaction Mechanisms Pathways in the Electron Induced Decomposition of Solid Nitromethane (CH3NO2) and D3-Nitromethane (CD3NO2)

(2015) Ralf I. Kaiser et al.   Journal of Physical Chemistry C

Research on the thermal history’s influence on the thermal stability of EHN and NC

(2015) Kai Wang et al.   THERMOCHIMICA ACTA

Effects of hydrogen bonds on solid state TATB, RDX, and DATB under high pressures

(2014) Feng Guo et al.   Chinese Physics B

Experimental and Numerical Studies on Laminar Premixed Flames of Ethanol–Water–Air Mixtures

(2014) Junjie Liang et al.   ENERGY & FUELS

Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF

(2014) Sanjukta Bhoi et al.   FUEL

ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity

(2014) Tingting Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Oxy-fuel Combustion of Ethanol in Premixed Flames

(2012) Jenny D. Nauclér et al.   ENERGY & FUELS

Reactive Molecular Dynamics Simulation of Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact Thermal Decomposition

(2012) Feng Guo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Numerical and experimental study of ethanol combustion and oxidation in laminar premixed flames and in jet-stirred reactor

(2011) N. Leplat et al.   COMBUSTION AND FLAME

Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF

(2011) Naomi Rom et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

(2011) Si-ping Han et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Biofuel Combustion Chemistry: From Ethanol to Biodiesel

(2010) Katharina Kohse-Höinghaus et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nitromethane Decomposition under High Static Pressure

(2010) Margherita Citroni et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Experimental Study of the Structure of a Stoichiometric Ethanol/Oxygen/Argon Flame

(2008) N. Leplat et al.   COMBUSTION SCIENCE AND TECHNOLOGY

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

Microscopic Approaches to Liquid Nitromethane Detonation Properties

(2008) Anaïs Hervouët et al.   JOURNAL OF PHYSICAL CHEMISTRY B