Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments

Vashisth, Aniruddh; Ashraf, Chowdhury; Bakis, Charles E.; Duin, Adri C. T. van

doi:10.1016/j.polymer.2018.11.005

Cited by 56 publications

(45 citation statements)

References 40 publications

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“…MD simulation is a powerful tool for analyzing complex reaction behaviors, such as, those occurring in the epoxy curing process. Thus far, molecular structure analysis and mechanical/thermal property modeling by MD have been conducted, primarily focusing on EER = 1.0 3,5,17,18,19,20,21,22 . Portnow 23 made the first attempt to apply MD simulation to a reacting system in which two colliding hard sphere particles changed their identities each time to represent the reaction.…”

Section: Curing Simulationmentioning

confidence: 99%

“…Thus far, molecular structure analysis and mechanical/thermal property modeling by MD have been conducted, primarily focusing on EER = 1.0. 3,5,17,18,19,20,21,22 Portnow 23 made the first attempt to apply MD simulation to a reacting system in which two colliding hard sphere particles changed their identities each time to represent the reaction. Subsequently, Komarov et al 24 used Pornow's scheme to perform coarse-grained MD simulations to simulate the crosslinking process of thermosetting resins.…”

Section: Molecular Dynamics Simulations For Exothermic Reaction Systemmentioning

confidence: 99%

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Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Odagiri

Shirasu

Kawagoe

et al. 2021

J of Applied Polymer Sci

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Epoxy‐amine thermosetting resins undergo different reactions depending on the amine/epoxy stoichiometric ratio (r). Although many desirable properties can be achieved by varying the stoichiometric ratio, the effects of the variation on the crosslinked structure and mechanical properties and the contribution of these factors to the ductility of materials have not been fully elucidated. This study investigates the brittle‐ductile behavior of epoxies with various stoichiometric ratios and performs curing simulations using molecular dynamics (MD) to evaluate the crosslinked structures. The molecular structure is predominantly branched in low‐stoichiometric ratio samples, whereas the chain extension type structure dominates the high‐stoichiometric ratio samples. As a result, the higher‐stoichiometric ratio samples enhances the ductility of materials and the elongation at break increases form 1.4% (r = 0.6) to 11.4% (r = 1.4). Additionally, the tensile strength (105.4 MPa) and strain energy (7.96 J/cm3) are maximum at r = 0.8 and 1.2, respectively. On the other hand, the Young's modulus is negatively impacted and it decreased from 4.2 to 2.7 GPa with increasing stoichiometric ratio.

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Section: Curing Simulationmentioning

confidence: 99%

Section: Molecular Dynamics Simulations For Exothermic Reaction Systemmentioning

confidence: 99%

Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Odagiri

Shirasu

Kawagoe

et al. 2021

J of Applied Polymer Sci

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show abstract

“…For chemical processes which involve bond break and formation within polymer chains, the reactive forcefield (ReaxFF) can be used to describe these reactions [69]. The cross-linking and thermomechanical properties of epoxy are simulated using ReaxFF, showing good agreement with experimental results [70][71][72]. The chemical reaction pathway of oxidation is figured out by ReaxFF, and the formation of carbon monoxide is found to be related to the concentration of carboxyl and formyl groups [73].…”

Section: Synthetic Polymersmentioning

confidence: 87%

Nanoengineering in biomedicine: Current development and future perspectives

Jian

Hui

Lau

2020

Nanotechnology Reviews

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Recent advances in biomedicine largely rely on the development in nanoengineering. As the access to unique properties in biomaterials is not readily available from traditional techniques, the nanoengineering becomes an effective approach for research and development, by which the performance as well as the functionalities of biomaterials has been greatly improved and enriched. This review focuses on the main materials used in biomedicine, including metallic materials, polymers, and nanocomposites, as well as the major applications of nanoengineering in developing biomedical treatments and techniques. Research that provides an in-depth understanding of material properties and efficient enhancement of material performance using molecular dynamics simulations from the nanoengineering perspective are discussed. The advanced techniques which facilitate nanoengineering in biomedical applications are also presented to inspire further improvement in the future. Furthermore, the potential challenges of nanoengineering in biomedicine are evaluated by summarizing concerned issues and possible solutions.

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“…Deformability of polymer materials subjected to mechanical and temperature loads are determined by its structure specificities [ 1 , 2 , 3 , 4 ]. According to studies of the structure of glassed polymers [ 5 , 6 , 7 , 8 , 9 , 10 ], including those after thermal relaxation, the structure specificities are as follows:…”

Section: Introductionmentioning

confidence: 99%

Polymers under Load and Heating Deformability: Modelling and Predicting

et al. 2021

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The polymer deformability under load and heating is the determining factor in calculating reinforced polymer structures used under heating. Deformability–load/temperature relations make it possible to calculate temperature stresses and deformations in bearing cross-sections of polymer structures such as chimneys, smokestacks, etc. The present study suggests a method of calculating deformability of polymers subjected to the temperature loads. The method is based on the structure model of pack or layer bonded polymer domains where the elasticity of rigid bonds decreases with heating according to entropy principles. The method has been successfully tested on various polymers and compounds with due account for the effect of mineral additives on the deformation modulus increase.

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Effect of chemical structure on thermo-mechanical properties of epoxy polymers: Comparison of accelerated ReaxFF simulations and experiments

Cited by 56 publications

References 40 publications

Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Nanoengineering in biomedicine: Current development and future perspectives

Polymers under Load and Heating Deformability: Modelling and Predicting

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