In-depth understanding on the early stage of phenolic resin thermal pyrolysis through ReaxFF-molecular dynamics simulation

Reactive Force Field for Simulations of the Pyrolysis of Polysiloxanes into Silicon Oxycarbide Ceramics

(2019) Ilia Ponomarev et al.   Journal of Physical Chemistry C

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

(2019) Hyunguk Kwon et al.   FUEL

Investigation of hydrogen oxidation in supercritical H2O/CO2 mixtures using ReaxFF molecular dynamics simulation

(2019) Guoxing Li et al.   JOURNAL OF SUPERCRITICAL FLUIDS

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

(2018) Abhilash Harpale et al.   CARBON

Hard carbons derived from green phenolic resins for Na-ion batteries

(2018) Adrian Beda et al.   CARBON

Preparation, ablation behavior and mechanism of C/C-ZrC-SiC and C/C-SiC composites

(2018) Zhigang Zhao et al.   CERAMICS INTERNATIONAL

A Review on Phenolic Resin and its Composites

(2018) Mohd Asim et al.   Current Analytical Chemistry

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

(2018) Tong Zhao et al.   ENERGY & FUELS

Pyrolysis study of waste phenolic fibre-reinforced plastic by thermogravimetry/Fourier transform infrared/mass spectrometry analysis

(2018) Ruiyu Chen et al.   ENERGY CONVERSION AND MANAGEMENT

Pyrolysis of organic ester cured alkaline phenolic resin: Identification of products

(2018) Angelika Kmita et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Ablative thermal protection system under uncertainties including pyrolysis gas composition

(2018) M. Rivier et al.   AEROSPACE SCIENCE AND TECHNOLOGY

ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite

(2017) Ying-Ying Li et al.   FUEL

Solvothermal polycondensation of novolacs phenolic-resin to nanopowders and their derived activated nanocarbons as efficient adsorbents for water cleaning

(2017) Zhimin Zou et al.   JOURNAL OF POROUS MATERIALS

Effect of water content on the thermal degradation of amorphous polyamide 6,6: A collective variable-driven hyperdynamics study

(2017) Behrouz Arash et al.   POLYMER DEGRADATION AND STABILITY

Local out-of-plane deformation of CFRP ablator subjected to rapid heating

(2016) Jun Koyanagi et al.   ADVANCED COMPOSITE MATERIALS

Molecular dynamic simulation of layered graphene clusters formation from polyimides under extreme conditions

(2016) Yuan Dong et al.   CARBON

Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations

(2016) Tingting Zhang et al.   ENERGY & FUELS

Detailed analysis of species production from the pyrolysis of the Phenolic Impregnated Carbon Ablator

(2016) Hsi-Wu Wong et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Supercapacitance properties of porous carbon from chemical blending of phenolic resin and aliphatic dicarboxylic acids

(2016) Xiaohong Xia et al.   JOURNAL OF MATERIALS RESEARCH

Cross-link inhomogeneity in phenolic resins at the initial stage of curing studied by 1 H-pulse NMR spectroscopy and complementary SAXS/WAXS and SANS/WANS with a solvent-swelling technique

(2016) Atsushi Izumi et al.   POLYMER

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

Degradation of polyacrylic elastomers: Theoretical and experimental studies

(2016) Tuhin Saha et al.   POLYMER DEGRADATION AND STABILITY

Effects of Carbonization Temperature and Component Ratio on Electromagnetic Interference Shielding Effectiveness of Woodceramics

(2016) Yubo Tao et al.   Materials

Thermal stability of phenolic resin: new insights based on bond dissociation energy and reactivity of functional groups

(2016) Cheng Bian et al.   RSC Advances

ReaxFF simulations of hydrothermal treatment of lignite and its impact on chemical structures

(2015) Guang-Yue Li et al.   FUEL

Analytical pyrolysis of waste paper laminated phenolic-printed circuit board (PLP-PCB)

(2015) Young-Min Kim et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis

(2015) Wu Li et al.   JOURNAL OF MOLECULAR MODELING

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

Effect of chemical structure and cross-link density on the heat resistance of phenolic resin

(2015) Yong Wang et al.   POLYMER DEGRADATION AND STABILITY

Pyrolysis of Phenolic Impregnated Carbon Ablator (PICA)

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

Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

(2014) Guang-Yue Li et al.   ENERGY & FUELS

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

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

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths

(2013) Charles W. Bauschlicher et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Effect of the molecular structure of phenolic novolac precursor resins on the properties of phenolic fibers

(2013) Yong-Gang Ying et al.   MATERIALS CHEMISTRY AND PHYSICS

Composite phenolic resin-based carbon molecular sieve membranes for gas separation

(2011) Miguel Teixeira et al.   CARBON

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

(2010) Tapan G. Desai et al.   POLYMER

Preparation of free-standing high quality mesoporous carbon membranes

(2009) Xiqing Wang et al.   CARBON

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

Catalytically graphitized glass-like carbon examined as anode for lithium-ion cell performing at high charge/discharge rates

(2009) Jan M. Skowroński et al.   JOURNAL OF POWER SOURCES

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

A novel thermal degradation mechanism of phenol–formaldehyde type resins

(2008) Yangfei Chen et al.   THERMOCHIMICA ACTA