A reactive molecular dynamics simulation on the mechanism of the transformer oil pyrolysis at the high temperature

Reactive force field (ReaxFF) molecular dynamics investigation of bituminous coal combustion under oxygen-deficient conditions

(2022) Yang Xiao et al.   FUEL

Study on the atomic scale of thermal and thermo-oxidative degradation of polylactic acid via reactive molecular dynamics simulation

(2022) Chenyang Li et al.   THERMOCHIMICA ACTA

Shear-driven reactions of organosulfur compounds on ferrous surfaces: A molecular dynamics study

(2022) Karen Mohammadtabar et al.   TRIBOLOGY INTERNATIONAL

Dynamic Intermediate Profiles of Zeolite Catalyzed Methanol to Olefins Revealed by Reactive Molecular Dynamics

(2021) Mo Zheng et al.   ENERGY & FUELS

Recent Development in Numerical Simulations and Experimental Studies of Biomass Thermochemical Conversion

(2021) Hesameddin Fatehi et al.   ENERGY & FUELS

ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion

(2021) Xiaoxia Li et al.   ENERGY & FUELS

Reactive molecular dynamics simulations of soot formation in acetylene combustion with hydrogen addition

(2021) Yang Wang et al.   Energy Reports

Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

(2020) Luke W. Bertels et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anti-carbon deposition mechanism of H2O on nickel-based anode of SOFC: A ReaxFF molecular modelling

(2020) Sheng Wu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics

(2020) Nikita Orekhov et al.   CARBON

Production mechanism of single excessive hydrogen in current transformers: A reactive molecular dynamics simulation study

(2019) Xuwei Huang et al.   MATERIALS & DESIGN

Supercritical water gasification of naphthalene over iron oxide catalyst: A ReaxFF molecular dynamics study

(2019) You Han et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Atomistic-scale insights into the crosslinking of polyethylene induced by peroxides

(2019) Dooman Akbarian et al.   POLYMER

Pyrolysis involving n -hexadecane, water and minerals: Insight into the mechanisms and isotope fractionation for water-hydrocarbon reaction

(2018) Kun He et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Water molecules migration at oil–paper interface under the coupling fields of electric and temperature: a molecular dynamics study

(2018) Wei Wang et al.   MOLECULAR PHYSICS

Dissolved gas analysis of thermal faults in transformer liquids simulated using immersed heating method

(2018) X. F. Wang et al.   IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION

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

Dissolved gas analysis evaluation in electric power transformers using conventional methods a review

(2017) Jawad Faiz et al.   IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION

New Theoretical Insights into the Contributions of Poly(methylbenzene) and Alkene Cycles to the Methanol to Propene Process in H-FAU Zeolite

(2017) Yingxin Sun et al.   Journal of Physical Chemistry C

A ReaxFF Molecular Dynamics Study of the Pyrolysis Mechanism of Oleic-type Triglycerides

(2015) Ying Zhang et al.   ENERGY & FUELS

An all-atom force field developed for Zn4O(RCO2)6 metal organic frameworks

(2014) Yingxin Sun et al.   JOURNAL OF MOLECULAR MODELING

Reactive Molecular Dynamics Simulation on the Disintegration of Kapton, POSS Polyimide, Amorphous Silica, and Teflon during Atomic Oxygen Impact Using the Reaxff Reactive Force-Field Method

(2014) A. Rahnamoun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature

(2013) Junxia Ding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding the chain mechanism of radical reactions in n-hexane pyrolysis

(2013) Da Li et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations

(2012) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

(2012) Chen Bai et al.   Journal of Physical Chemistry C

Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics

(2011) Lianchi Liu 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

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

(2010) Quan-De Wang et al.   COMBUSTION AND FLAME

Chemical Characterization of Transformer Mineral-Insulating Oils

(2010) Isaac R. Kaplan et al.   ENVIRONMENTAL FORENSICS

Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations

(2010) Biswajit Saha et al.   JOURNAL OF CHEMICAL PHYSICS

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of DGA Limit Values and Sampling Intervals in Transformers in Service

(2008) Michel Duval   IEEE ELECTRICAL INSULATION MAGAZINE

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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