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

Zheng, Fangjuan; Ren, Zhiyi; Xu, Bin; Wan, Kun; Cai, Jiangtao; Yang, Jundong; Zhang, Tao; Wang, Peng; Niu, Bo; Zhang, Yayun; Long, Donghui

doi:10.1016/j.jaap.2021.105222

Cited by 57 publications

(18 citation statements)

References 54 publications

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“…TGA analysis was employed to evaluate the thermal stability of PSZ‐PR aerogels and PR aerogel under a nitrogen atmosphere. According to Figure 4 A, both PSZ‐PR aerogels and PR aerogel exhibit thermal degradation behavior similar to regular phenolic resins, displaying three distinct stages (25–400°C, 400–800°C, and 800–1000°C) with diverse reactions occurring during each stage 39 . All aerogels are stable at the low‐temperature stage (below 400°C).…”

Section: Resultsmentioning

confidence: 95%

Mechanical properties and oxidative ablation behaviors of polysilazane‐modified phenolic resin aerogel/carbon fiber fabric composites

You,

Liu,

Zhong

et al. 2023

Polymer Composites

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Nanoporous composites have been extensively applied in aerospace applications for their outstanding thermal insulation and ablation resistance. A ceramizable polysilazane (PSZ)‐modified phenolic resin (PSZ‐PR)/carbon fiber fabric (PSZ‐PR/CF) aerogel composite was synthesized through ambient pressure drying (APD). The homogeneous nanopore structure and improved thermal stability of the PSZ‐PR aerogel matrix provided the composites with good performance (thermal conductivity as low as 0.126 W/(m·K)). The PSZ‐PR/CF composites achieved high compressive strength (up to 43.75 MPa), tensile strength (59.22–124.75 MPa), and bending strength (23.35–97.94 MPa). Furthermore, the generation of ceramization products during the oxyacetylene flame ablation process, specifically SiC and Si3N4, enhanced the ablation resistance of PSZ‐PR/CF composites: the linear ablation rates are as low as 0.112 and 0.018 mm/s at 4.18 MW/m2 (20 s) and 1.20 MW/m2 (120 s) of oxyacetylene heat flow, respectively. The corresponding maximum back temperatures are only 51.0°C and 60.3°C. Notably, the carbon/ceramic network is still present in the ablation layer to protect the carbon fibers from oxidation. This ceramizable PSZ‐PR/CF composite has good potential for application in the field of thermal protection.Highlights PSZ improves thermal stability and ablation properties of PSZ‐PR/CF. The PSZ‐PR/CF composites exhibit excellent mechanical and ablation properties. The ceramic products improve the scouring resistance of aerogel matrixes. The ceramizable PSZ‐PR/CF was prepared by low‐cost ambient pressure drying.

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Section: Resultsmentioning

confidence: 95%

Mechanical properties and oxidative ablation behaviors of polysilazane‐modified phenolic resin aerogel/carbon fiber fabric composites

You,

Liu,

Zhong

et al. 2023

Polymer Composites

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“…The list of small molecular fragments selected for removal were chosen to represent the mixture of common fragments found in pyrolysis off-gasses and to sufficiently accelerate the charring process. Dihydrogen, water, carbon monoxide, carbon dioxide and acetylene were noted products in previous experimental and computational studies [29][30][31][32][48][49][50].…”

Section: Methodsmentioning

confidence: 85%

Simulating the complete pyrolysis and charring process of phenol–formaldehyde resins using reactive molecular dynamics

et al. 2022

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We examine the mechanism of pyrolysis and charring of large (> 10,000 atom) phenol–formaldehyde resin structures produced using pseudo-reaction curing techniques with formaldehyde/phenol ratios of 1.0, 1.5 and 2.0. We utilise Reactive Molecular Dynamics (RMD) with a hydrocarbon oxidation parameter set to simulate the high-temperature thermal decomposition of these resins at 1500, 2500 and 3500 K. Our results demonstrate that the periodic removal of volatile pyrolysis gasses from the simulation box allows us to achieve near complete carbonisation after only 2 ns of simulation time. The RMD simulations show that ring openings play a significantly larger role in thermal decomposition than has previously been reported. We also identify the major phases of phenolic pyrolysis and elucidate some of the possible mechanisms of fragment formation and graphitisation from the RMD trajectories and compute the thermal and mechanical properties of the final pyrolysed structures. Graphical abstract

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“…Those obtained Si@Cu 2 O particles were then coated with phenolic resin and pyrolyzed. During the pyrolysis process, phenolic resin converted to carbon, and copper metal formed through the redox reaction between Cu 2 O and SiNPs or the pyrolysis products of phenolic resin, such as CO, C 2 H 2 , etc. − This resulting copper metal diffuses into the SiNPs because of the high diffusion coefficient of copper in silicon at high temperature, and the voids formed in the original positions of Cu 2 O particles. , Those chemical reaction mechanisms were given by eqs –: …”

Section: Resultsmentioning

confidence: 99%

Cu₃Si-Modified Silicon Nanoparticles Encapsulated within SiO_x and Hollow Carbon for Lithium-Ion Battery Anodes

Chen

Zhang

Cui

et al. 2022

ACS Appl. Nano Mater.

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Silicon (Si), a promising anode material for lithium-ion batteries, usually suffers from low capacity retention and poor rate performance due to its huge volume change issue and low electronic conductivity. The synergistic effect brought by the composite of carbon, metal silicide, and silicon is proven to be an effective measure to enhance the performance of silicon-based anodes. Herein, Cu3Si-modified silicon nanoparticles (SiNPs) encapsulated within SiO x and hollow carbon shell (M-Si@H-C) are designed and constructed by an electroless deposition and pyrolysis process, which delivers high specific capacity (1150 mAh g–1 at 0.21 A g–1 and 450 mAh g–1 at 8.4 A g–1) and long cycling stability (86.3% capacity retention after 200 cycles at 1 A g–1). The nanostructure and formation mechanism of the M-Si@H-C is elucidated by employing X-ray diffraction and transmission electron microscopy techniques. The enhancement to the lithium storage performance of the nanostructure is clarified on the basis of the microstructure investigation and electrochemical determination.

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

Cited by 57 publications

References 54 publications

Mechanical properties and oxidative ablation behaviors of polysilazane‐modified phenolic resin aerogel/carbon fiber fabric composites

Mechanical properties and oxidative ablation behaviors of polysilazane‐modified phenolic resin aerogel/carbon fiber fabric composites

Simulating the complete pyrolysis and charring process of phenol–formaldehyde resins using reactive molecular dynamics

Cu₃Si-Modified Silicon Nanoparticles Encapsulated within SiO_x and Hollow Carbon for Lithium-Ion Battery Anodes

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

Cited by 57 publications

References 54 publications

Mechanical properties and oxidative ablation behaviors of polysilazane‐modified phenolic resin aerogel/carbon fiber fabric composites

Mechanical properties and oxidative ablation behaviors of polysilazane‐modified phenolic resin aerogel/carbon fiber fabric composites

Simulating the complete pyrolysis and charring process of phenol–formaldehyde resins using reactive molecular dynamics

Cu3Si-Modified Silicon Nanoparticles Encapsulated within SiOx and Hollow Carbon for Lithium-Ion Battery Anodes

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Product

Resources

About

Cu₃Si-Modified Silicon Nanoparticles Encapsulated within SiO_x and Hollow Carbon for Lithium-Ion Battery Anodes