Study on the formation process of soot from 2,5-dimethylfuran pyrolysis by ReaxFF molecular dynamics

Investigation of the depolymerization process of hydrothermal gasification natural rubber with ReaxFF-MD simulation and DFT computation

(2022) S. Q. Nie et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Soot formation during biomass gasification: A critical review

(2021) Qing He et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Experimental and Numerical Study on the Sooting Behaviors of Furanic Biofuels in Laminar Counterflow Diffusion Flames

(2021) Qianqian Mu et al.   Energies

Development of a compact and robust kinetic mechanism for furan group biofuels combustion in internal combustion engines

(2021) Shaohua Wu et al.   FUEL

Fuel molecular structure influences the polycyclic aromatic hydrocarbons formation of butanol/butane isomers: A ReaxFF molecular dynamics study

(2021) Pu Zhang et al.   FUEL

Soot formation of n-decane pyrolysis: A mechanistic view from ReaxFF molecular dynamics simulation

(2020) Lu Liu et al.   CHEMICAL PHYSICS LETTERS

A state-of-the-art review on emission characteristics of SI and CI engines fueled with 2,5-dimethylfuran biofuel

(2020) Anh Tuan Hoang et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

From the synthesis of biobased cyclic carbonate to polyhydroxyurethanes: a promising route towards renewable NonIsocyanate Polyurethanes

(2019) Camille Carré et al.   ChemSusChem

Study on soot evolution under different hydrogen addition conditions at high temperature by ReaxFF molecular dynamics

(2019) Jie Zhao et al.   FUEL

Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics

(2019) Hyunguk Kwon et al.   FUEL

2-methylfuran pyrolysis: Gas-phase modelling and soot formation

(2018) Katiuska Alexandrino et al.   COMBUSTION AND FLAME

TDDFT studies for electronic excitations of the intermediates and radicals in the pyrolysis of 2,5-dimethylfuran

(2018) Yuanyuan Li et al.   AIP Advances

Higher Activity Leading to Higher Disorder: A Case of Four Light Hydrocarbons to Variable Morphological Carbonaceous Materials by Pyrolysis

(2018) Jian Liu et al.   Journal of Physical Chemistry C

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

(2017) Song Han et al.   ENERGY & FUELS

Influence of the Temperature and 2,5-Dimethylfuran Concentration on Its Sooting Tendency

(2016) Katiuska Alexandrino et al.   COMBUSTION SCIENCE AND TECHNOLOGY

Role of Carbon-Addition and Hydrogen-Migration Reactions in Soot Surface Growth

(2016) Hong-Bo Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Imaging the C black formation by acetylene pyrolysis with molecular reactive force field simulations

(2015) Chaoyang Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Novel aspects in the pyrolysis and oxidation of 2,5-dimethylfuran

(2015) Katiuska Alexandrino et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Effect of furans on particle formation in diffusion flames: An experimental and modeling study

(2015) Mariano Sirignano et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Influence of substituted furans on the formation of Polycyclic Aromatic Hydrocarbons in flames

(2015) Luc-Sy Tran et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Fuel injector deposits in direct-injection spark-ignition engines

(2015) Hongming Xu et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Experimental and kinetic modeling study of 2,5-dimethylfuran pyrolysis at various pressures

(2014) Zhanjun Cheng et al.   COMBUSTION AND FLAME

Reactivity Trends in Furan and Alkyl Furan Combustion

(2014) Mazen A. Eldeeb et al.   ENERGY & FUELS

Products of the OH Radical-Initiated Reactions of Furan, 2- and 3-Methylfuran, and 2,3- and 2,5-Dimethylfuran in the Presence of NO

(2014) Sara M. Aschmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dimerization of Polycyclic Aromatic Hydrocarbons in Soot Nucleation

(2014) Hong-Bo Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

(2014) Donato Fantauzzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part II: 2-Methylfuran

(2013) Luc-Sy Tran et al.   COMBUSTION AND FLAME

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part III: 2,5-Dimethylfuran

(2013) Casimir Togbé et al.   COMBUSTION AND FLAME

Combustion chemistry and flame structure of furan group biofuels using molecular-beam mass spectrometry and gas chromatography – Part I: Furan

(2013) Dong Liu et al.   COMBUSTION AND FLAME

Pyrolysis of furan in a microreactor

(2013) Kimberly N. Urness et al.   JOURNAL OF CHEMICAL PHYSICS

Shock Tube and Chemical Kinetic Modeling Study of the Oxidation of 2,5-Dimethylfuran

(2013) Baptiste Sirjean et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bounding the role of black carbon in the climate system: A scientific assessment

(2013) T. C. Bond et al.   JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES

Combustion characteristics and emissions of 2-methylfuran compared to 2,5-dimethylfuran, gasoline and ethanol in a DISI engine

(2012) Chongming Wang et al.   FUEL

Computational investigations on covalent dimerization/oligomerization of polyacenes: Is it relevant to soot formation?

(2012) D. Koley et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework

(2012) Liangliang Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The thermal decomposition of 2,5-dimethylfuran

(2012) Marko Djokic et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Theoretical study of the reaction 2,5-dimethylfuran+H→products

(2012) Baptiste Sirjean et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Kinetics of the Reactions of OH Radicals with 2- and 3-Methylfuran, 2,3- and 2,5-Dimethylfuran, andE- andZ-3-Hexene-2,5-dione, and Products of OH + 2,5-Dimethylfuran

(2011) Sara M. Aschmann et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Ab Initio Study of the Decomposition of 2,5-Dimethylfuran

(2011) John M. Simmie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A reactive force field for aqueous-calcium carbonate systems

(2011) Julian D. Gale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Laminar burning velocities and flame instabilities of 2,5-dimethylfuran–air mixtures at elevated pressures

(2010) Xuesong Wu et al.   COMBUSTION AND FLAME

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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