Dataset Information

Molecular Simulations of Thermomechanical Properties of Epoxy-Amine Resins.

ABSTRACT: All-atom molecular dynamics (MD) simulations were performed with the CHARMM force field to characterize various epoxy resins, such as aliphatic and bisphenol-based resins. A multistep cross-linking algorithm was established, and key properties such as density, glass temperature, and elastic modulus were calculated. A quantitative comparison was made and was proven to be in good agreement with experimental data, with average absolute deviations between experiments and molecular simulation comprised between 2% and 12%. Additional findings on structure-property relationships were highlighted such as the effect of the cross-linking rate and oligomerization of the resin.

SUBMITTER: Orselly M

PROVIDER: S-EPMC9434774 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Publications

Molecular Simulations of Thermomechanical Properties of Epoxy-Amine Resins.

Orselly Mathilde M Devemy Julien J Bouvet-Marchand Agathe A Dequidt Alain A Loubat Cédric C Malfreyt Patrice P

ACS omega 20220822 34

All-atom molecular dynamics (MD) simulations were performed with the CHARMM force field to characterize various epoxy resins, such as aliphatic and bisphenol-based resins. A multistep cross-linking algorithm was established, and key properties such as density, glass temperature, and elastic modulus were calculated. A quantitative comparison was made and was proven to be in good agreement with experimental data, with average absolute deviations between experiments and molecular simulation compris ...[more]

PMID: 36061676

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Project description:Viscoelastic properties of thermo-set composites using an epoxy matrix reinforced with pristine CNT and silane-modified MWCNT at different concentrations (0%, 1%, 2% and 4%) were studied to observe the enhanced thermal and mechanical properties supplemented by the increased interfacial interaction due to CNT modification. The composite with pristine CNT was labeled as EPB-CNT, whereas that with silane-modified carbon nanotubes (CNTs) was referred to as ECB-CNT. The silanes used were glycidyloxypropyltrimethoxysilane (GPTS) and 3-aminopropyltriethoxysilane (APTES). Diglycidyl ether of bisphenol-A (DGEBA) was completely cured by Jeffamine D-400 to prepare EJ-0. The amine groups of the 3-aminopropyltriethoxysilane (APTS) partially cured the diglycidyl ether of bisphenol-A (DGEBA) in EAJ-0 by a sequential polymerization process, while the methoxy groups subsequently produced a silica network through the sol-gel method. Subsequently, Jeffamine D-400 was used as a curing agent at elevated temperatures for cross-linking and complete curing. EJ-0 and EAJ-0 were considered as neat films of EPB-CNT and ECB-CNT composites, respectively. Tensile and storage modulus tests, thermal property analysis using TGA, and microstructure characterization using field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and TEM were all part of the study. Comparing composites with varying percentages and with neat films, the chemically bonded epoxy-silanized MWCNTs (ECB-CNTs) showed improved performance. ECB-CNT 4% had the highest tensile and storage modulus as well as improved thermal stability. Improved filler material distribution and fewer voids were found through microstructure analysis, strengthening the link between the reinforcement and matrix. The results underscore the potential applications of the CNT-enhanced nanocomposites in the engineering fields of automotive, aerospace, radar-absorbing materials and others. This marks a significant development in the field of composite technology to produce durable and effective materials.

Dataset Information

Molecular Simulations of Thermomechanical Properties of Epoxy-Amine Resins.

Publications

Molecular Simulations of Thermomechanical Properties of Epoxy-Amine Resins.

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