Related references
Note: Only part of the references are listed.Atomistic Insights into H2O2 Direct Synthesis of Ni-Pt Nanoparticle Catalysts under Water Solvents by Reactive Molecular Dynamics Simulations
Mosab Jaser Banisalman et al.
ACS APPLIED MATERIALS & INTERFACES (2021)
High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation
Yutong Wang et al.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2021)
Reaction Dynamics Study of the Molecular Hydrogen Loss Channel in the Elementary Reactions of Ground-State Silicon Atoms (Si(3P)) With 1-and 2-Methyl-1,3-Butadiene (C5H8)
Zhenghai Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
High catalytic activity and stability quasi homogeneous alkali metal promoted Ni/SiO2 aerogel catalysts for catalytic cracking of n-decane
Linlin Wang et al.
FUEL (2020)
Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers
Hyunguk Kwon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Functionalized graphene sheet as a dispersible fuel additive for catalytic decomposition of methylcyclohexane
Hyung Sub Sim et al.
COMBUSTION AND FLAME (2020)
Enhanced Fuel Decomposition in the Presence of Colloidal Functionalized Graphene Sheet-Supported Platinum Nanoparticles
Hyung Sub Sim et al.
ACS APPLIED ENERGY MATERIALS (2020)
Experimental and Kinetic Modeling of Biomass Derived Hydrocarbon p-Menthane Pyrolysis
Siyuan Gong et al.
ENERGY & FUELS (2020)
Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study
Liyong Xin et al.
FUEL (2020)
A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts
Muye Feng et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2019)
Effects of endothermic hydrocarbon fuel composition on the pyrolysis and anti-coking performance under supercritical conditions
Daoan Sun et al.
FUEL (2019)
Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4′-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations
Chongmin Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Preparations and remarkable catalytic cracking performances of Pt@FGS/JP-10 nanofluids
Guozhu Liu et al.
FUEL (2019)
Cracking of platinum/hydrocarbon nanofluids with hyperbranched polymer as stabilizer and initiator
Xi Wu et al.
FUEL (2019)
Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations
Muye Feng et al.
FUEL (2019)
Supercritical water gasification of naphthalene over iron oxide catalyst: A ReaxFF molecular dynamics study
You Han et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)
Size Effect of a Ni Nanocatalyst on Supercritical Water Gasification of Lignin by Reactive Molecular Dynamics Simulations
You Han et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2019)
Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations
Fuping Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
High-pressure pyrolysis of isoprenoid hydrocarbon p-menthane in a tandem micro-reactor with online GC-MS/FID
Siyuan Gong et al.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2018)
Molecular Simulation of the Catalytic Cracking of Hexadecane on ZSM-5 Catalysts Based on Reactive Force Field (ReaxFF)
Zhuojun Chen et al.
ENERGY & FUELS (2017)
Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation
Qian Mao et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2017)
Stability of Ptn cluster on free/defective graphene: A first-principles study
G. M. Yang et al.
APPLIED SURFACE SCIENCE (2017)
A kinetic investigation on the mechanism and activity of copper oxide nanorods on the thermal decomposition of propellants
Anuj A. Vargeese
COMBUSTION AND FLAME (2016)
Development of a ReaxFF Reactive Force Field for the Pt-Ni Alloy Catalyst
Yun Kyung Shin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations
Kristof M. Bal et al.
CHEMICAL SCIENCE (2016)
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS (2016)
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds
Kristof M. Bal et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Aviation biofuel from renewable resources: Routes, opportunities and challenges
Thushara Kandaramath Hari et al.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2015)
Resorcinarene-encapsulated Ni-B nano-amorphous alloys for quasi-homogeneous catalytic cracking of JP-10
Yongsheng Guo et al.
APPLIED CATALYSIS A-GENERAL (2014)
The combustion properties of 2,6,10-trimethyl dodecane and a chemical functional group analysis
Sang Hee Won et al.
COMBUSTION AND FLAME (2014)
Oleylamine-Protected Metal (Pt, Pd) Nanoparticles for Pseudohomogeneous Catalytic Cracking of JP-10 Jet Fuel
Xiu-tian-feng E et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2014)
Advanced biofuel production by the yeast Saccharomyces cerevisiae
Nicolaas A. Buijs et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2013)
A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature
Junxia Ding et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
ZSM-5 crystals grown on the wall of a long tubular reactor as a structured catalyst for cracking of endothermic fuels
Hui-hui Wu et al.
APPLIED CATALYSIS A-GENERAL (2012)
Reactive Molecular Dynamics Simulation of Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact Thermal Decomposition
Feng Guo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure
Ioanna Fampiou et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations
Li-Min Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Catalytic cracking of n-dodecane over HZSM-5 zeolite under supercritical conditions: Experiments and kinetics
Xiaochao Xian et al.
CHEMICAL ENGINEERING SCIENCE (2010)
Functionalized Graphene Sheet Colloids for Enhanced Fuel/Propellant Combustion
Justin L. Sabourin et al.
ACS NANO (2009)
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
Kimberly Chenoweth et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Fuel-cooled thermal management for advanced aeroengines
H Huang et al.
JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER-TRANSACTIONS OF THE ASME (2004)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Temperature-accelerated dynamics for simulation of infrequent events
MR Sorensen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)