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 …

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 …

Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation

Q Liu, S Liu, Y Lv, P Hu, Y Huang, M Kong, G Li - Fuel, 2021 - Elsevier
The isothermal pyrolysis behavior of bisphenol-A polycarbonate under anoxic conditions at
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 …

[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 …

[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

A Mlyniec, S Dabrowska, M Heljak, WP Weglarz… - Materials Science and …, 2021 - Elsevier
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 …

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 …

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 …

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

B Arash, BJ Thijsse, A Pecenko, A Simone - Polymer Degradation and …, 2017 - Elsevier
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 …

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 …