Molecular insight into pyrolysis processes via reactive force field molecular dynamics: A state-of-the-art review
G Li, F Zheng, Q Huang, J Wang, B Niu, Y Zhang… - Journal of Analytical and …, 2022 - Elsevier
Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …
Elucidating multiple-scale reaction behaviors of phenolic resin pyrolysis via TG-FTIR and ReaxFF molecular dynamics simulations
F Zheng, Z Ren, B Xu, K Wan, J Cai, J Yang… - Journal of Analytical and …, 2021 - Elsevier
Phenolic resin is a matrix material widely used in ablative thermal protection systems (TPS)
and its pyrolysis behavior is crucial for the analysis and prediction of TPS thermal response …
and its pyrolysis behavior is crucial for the analysis and prediction of TPS thermal response …
Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation
The isothermal pyrolysis behavior of bisphenol-A polycarbonate under anoxic conditions at
different temperatures was studied by using molecular dynamics simulations with a reactive …
different temperatures was studied by using molecular dynamics simulations with a reactive …
Study on the atomic scale of thermal and thermo-oxidative degradation of polylactic acid via reactive molecular dynamics simulation
C Li, Q Liu, W Gong, Z Zhou, Z Yao, X Meng - Thermochimica Acta, 2022 - Elsevier
The reactive force field molecular dynamics (ReaxFF-MD) simulations were performed on
polylactic acid (PLA) for the first time to understand its thermal and thermo-oxidative …
polylactic acid (PLA) for the first time to understand its thermal and thermo-oxidative …
[HTML][HTML] A quantum chemical and molecular dynamics simulation study on photo-oxidative aging of polyethylene: Mechanism and differences between crystalline and …
X Meng, G Jin, R Yang - Polymer Degradation and Stability, 2023 - Elsevier
It is well known that polyethylene (PE) generates CO 2 during photo-oxidative aging;
however, there is still some ambiguity in the exact mechanistic steps involved. In this work …
however, there is still some ambiguity in the exact mechanistic steps involved. In this work …
[HTML][HTML] The dispersion of viscoelastic properties of fascicle bundles within the tendon results from the presence of interfascicular matrix and flow of body fluids
In this work, we investigate differences in the mechanical and structural properties of tendon
fascicle bundles dissected from different areas of bovine tendons. The properties of tendon …
fascicle bundles dissected from different areas of bovine tendons. The properties of tendon …
Kinetic, products distribution, and mechanism analysis for the pyrolysis of polyglycolic acid toward carbon cycle
C Li, X Meng, W Gong, S Chen, Z Xin - Fuel, 2023 - Elsevier
Present investigation was aimed at exploring the pyrolysis kinetics, product distribution, and
mechanisms of polyglycolic acid (PGA) via experiments and reactive force field molecular …
mechanisms of polyglycolic acid (PGA) via experiments and reactive force field molecular …
Analysis of the effect of temperature and density on polyetherimide pyrolysis toward carbon molecular sieve membrane formation
AM Christmann, AR Muniz - Carbon, 2023 - Elsevier
The controlled pyrolysis of polyetherimide (PEI) and similar polymers can be used to obtain
rigid and nanoporous carbonaceous materials, applied as carbon molecular sieve …
rigid and nanoporous carbonaceous materials, applied as carbon molecular sieve …
Effect of water content on the thermal degradation of amorphous polyamide 6, 6: A collective variable-driven hyperdynamics study
Thermal degradation under wet conditions is considered as an important aging mechanism
in polyamide 6, 6 (PA 6, 6). The effect of water on thermal degradation of amorphous PA 6, 6 …
in polyamide 6, 6 (PA 6, 6). The effect of water on thermal degradation of amorphous PA 6, 6 …
The effect of alumina nanoparticles on the thermal properties of PMMA: a molecular dynamics simulation
M Mohammadi, J Davoodi - Molecular Simulation, 2018 - Taylor & Francis
Metal oxides, as one of the most promising flame retardant additives, improve the fire
retardant and the thermal stability properties of polymers. In the present study, molecular …
retardant and the thermal stability properties of polymers. In the present study, molecular …