Molecular Dynamics Simulations on the Thermal Decomposition of Meta-Aramid Fibers

Yin, Fei; Tang, Chao; Wang, Qian; Xiong, Liu; Tang, Yujing

doi:10.3390/polym10070691

Cited by 22 publications

(12 citation statements)

References 42 publications

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“…In the 2nd stage, with temperature increase of up to 300 °C, there was suddenly 50% mass degradation. This is confirmed by the previous research in which modacrylic fibers showed similar decomposition behavior [ 36 ].…”

Section: Resultssupporting

confidence: 90%

Flammability and comfort properties of blended knit fabrics made from inherently fire-resistant fibers to use for fire fighters

Jamshaid¹,

Mishra²,

Khan³

et al. 2023

Heliyon

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Section: Resultssupporting

confidence: 90%

Flammability and comfort properties of blended knit fabrics made from inherently fire-resistant fibers to use for fire fighters

Jamshaid¹,

Mishra²,

Khan³

et al. 2023

Heliyon

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“…These nonreactive simulations can describe bond stretching, angle bending, dihedral rotations, and nonbonded interactions but not bond breaking or bond formation. There have been MD studies on the thermal , and mechanical degradation , of polymers. However, studies on hydrolytic cleavage of different functional groups in order to understand the chemistry of polymer biodegradation in solvents using atomistic MD techniques have been scarce.…”

Section: Introductionmentioning

confidence: 99%

Simulations of the Biodegradation of Citrate-Based Polymers for Artificial Scaffolds Using Accelerated Reactive Molecular Dynamics

2020

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In this study, we investigate the reactivity and mechanical properties of poly(1,6-hexanediol-co-citric acid) via ReaxFF molecular dynamics simulations. We implement an accelerated scheme within the ReaxFF framework to study the hydrolysis reaction of the polymer which is provided with a sufficient amount of energy known as the restrain energy after a suitable pretransition-state configuration is obtained to overcome the activation energy barrier and the desired product is obtained. The validity of the ReaxFF force field is established by comparing the ReaxFF energy barriers of ester and ether hydrolysis with benchmark DFT values in the literature. We perform chemical and mechanical degradation of polymer chain bundles at 300 K. We find that ester hydrolyzes faster than ether because of the lower activation energy barrier of the reaction. The selectivity of the bond-boost scheme has been demonstrated by lowering the boost parameters of the accelerated simulation, which almost stops the ether hydrolysis. Mechanical degradation of prehydrolyzed and intermittent hydrolyzed polymer bundles is performed along the longitudinal direction at two different strain rates. We find that the tensile modulus of the polymers increases with increase in strain rates, which shows that polymers show a strain-dependent behavior. The tensile modulus of the polyester–ether is higher than polyester but reaches yield stress faster than polyester. This makes polyester more ductile than polyester–ether.

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“…The effects of formic acid on the thermal decomposition of PMIA at different temperatures were explained by fitting the first-order decay expression to the molecular dynamic model; , the initial reaction rates ( k ) of PMIA at various temperatures were obtained. where N 0 is the initial number of PMIA molecules, t is the initial PMIA decomposition time, and N t is the number of PMIA at time t .…”

Section: Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Reactive Molecular Dynamics Study of Effects of Small-Molecule Organic Acids on PMIA Thermal Decomposition

Yin

Tang

et al. 2018

J. Phys. Chem. B

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Reactive molecular dynamics was used to investigate the atomic-level mechanism of formic acid-accelerated deterioration of meta-aramid (PMIA) fibers. The simulation results showed that formic acid promoted PMIA decomposition. The activation energy of a composite system (PF) consisting of formic acid and PMIA was 106.94 kJ/mol at 2000–3000 K, which is 11.95% lower than that of pure PMIA. The main small-molecule products of the PF system were H/C/O-containing molecules (H2O, CO, and CO2), hydrocarbon molecules (e.g., CH4, •C2H, C2H4, and C3H4), N-containing molecules (N2, NH3, and HCN), H2, and various free radicals. Formic acid can promote the production of small molecules such as CO, CO2, and H2O. The N–H bonds, C–N bonds and the amide CO double bond of PMIA were vulnerable to CO, H ions, and free radicals produced by formic acid decomposition, and this decreased the PMIA stability. Temperature is an important factor in the thermal decomposition of PMIA and can accelerate reactions in the PF system. The initial reaction rate of PMIA at 3000 K was 8.1 times that at 2000 K, and the intermediate reaction rate was 6.2 times that at 2200 K; temperature also affects the types of pyrolysis products, for example, hydrocarbons are high-temperature products.

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Molecular Dynamics Simulations on the Thermal Decomposition of Meta-Aramid Fibers

Cited by 22 publications

References 42 publications

Flammability and comfort properties of blended knit fabrics made from inherently fire-resistant fibers to use for fire fighters

Flammability and comfort properties of blended knit fabrics made from inherently fire-resistant fibers to use for fire fighters

Simulations of the Biodegradation of Citrate-Based Polymers for Artificial Scaffolds Using Accelerated Reactive Molecular Dynamics

Reactive Molecular Dynamics Study of Effects of Small-Molecule Organic Acids on PMIA Thermal Decomposition

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