Elucidating multiple-scale reaction behaviors of phenolic resin pyrolysis via TG-FTIR and ReaxFF molecular dynamics simulations

Investigation of kinetic compensation effect in lignocellulosic biomass torrefaction: Kinetic and thermodynamic analyses

(2020) Zhiqing Zhang et al.   ENERGY

The thermal decomposition process of Composition B by ReaxFF/lg force field

(2020) Jingwei Meng et al.   JOURNAL OF MOLECULAR MODELING

ReaxFF Reactive Molecular Dynamics Simulations of Mechano-Chemical Decomposition of Perfluoropolyether Lubricants in Heat-Assisted Magnetic Recording

(2020) Xingyu Chen et al.   Journal of Physical Chemistry C

ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone

(2019) Sarah Arvelos et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Ablative thermal protection systems: Pyrolysis modeling by scale-bridging molecular dynamics

(2018) Abhilash Harpale et al.   CARBON

A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate

(2018) Tong Zhao et al.   ENERGY & FUELS

Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation

(2018) Yi Ran Zhang et al.   FUEL

Reactive molecular dynamics simulation for analysis of thermal decomposition of oligomeric polyacrylicester model nanocomposite and its experimental verification

(2018) Tuhin Saha et al.   POLYMER

Influence of density and environmental factors on decomposition kinetics of amorphous polylactide – Reactive molecular dynamics studies

(2016) A. Mlyniec et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation

(2016) Yuhu Zhong et al.   POLYMER DEGRADATION AND STABILITY

Science and technology of polymeric ablative materials for thermal protection systems and propulsion devices: A review

(2016) Maurizio Natali et al.   PROGRESS IN MATERIALS SCIENCE

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

(2015) Md Mahbubul Islam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantitative determination of species production from phenol-formaldehyde resin pyrolysis

(2015) Hsi-Wu Wong et al.   POLYMER DEGRADATION AND STABILITY

A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide

(2015) Xu Lu et al.   POLYMER DEGRADATION AND STABILITY

Pyrolysis of Phenolic Impregnated Carbon Ablator (PICA)

(2014) Brody K. Bessire et al.   ACS Applied Materials & Interfaces

Microstructural interpretation of the ablative properties of phenolic–quartz hybrid fabric reinforced phenolic resin composites

(2014) Liping Bian et al.   MATERIALS & DESIGN

Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics

(2014) Xiaolong Liu et al.   POLYMER DEGRADATION AND STABILITY

Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis

(2013) Mo Zheng et al.   ENERGY & FUELS

ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound

(2013) Zhijun Diao et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations

(2013) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

(2013) Sung-Yup Kim et al.   LANGMUIR

The pyrolysis mechanism of phenol formaldehyde resin

(2012) Haiyun Jiang et al.   POLYMER DEGRADATION AND STABILITY

Biomass pyrolysis kinetics: A comparative critical review with relevant agricultural residue case studies

(2011) John E. White et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Thermal degradation behaviors of polyethylene and polypropylene. Part I: Pyrolysis kinetics and mechanisms

(2010) A. Aboulkas et al.   ENERGY CONVERSION AND MANAGEMENT

Modeling initial stage of phenolic pyrolysis: Graphitic precursor formation and interfacial effects

(2010) Tapan G. Desai et al.   POLYMER

Pyrolysis kinetics of phenol–formaldehyde resin by non-isothermal thermogravimetry

(2009) Haiyun Jiang et al.   CARBON

Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field

(2009) De-en Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Non-isothermal degradation kinetics of filled with rise husk ash polypropene composites

(2008) S. Ch. Turmanova et al.   Express Polymer Letters

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

A comparative study of non-isothermal kinetics of decomposition of calcium oxalate monohydrate

(2007) L. Vlaev et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS