ArticleJournal of molecular modeling2023
Study of the cross-linking density effect on the mechanical properties of h-BNNS reinforced epoxy nanocomposite part-1: a molecular dynamics simulation.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Study of cross-linking conversion effect on mechanical and thermomechanical properties of h-BNNS reinforced epoxy nanocomposites part II: molecular dynamics simulation and experimental approach.Journal of molecular modeling · 2026Article
- Mechanical and thermo-mechanical behavior of h-BNNS-reinforced polyurethane nanocomposites: a molecular dynamics and experimental analysis.Journal of molecular modeling · 2026Article
- Article
- Prediction of Aging Performance of Particle-Filled Polymer Composites Based on RVE Model.Polymers · 2023Article
- Integrating virtual screening, pharmacoinformatics profiling, and molecular dynamics: identification of promising inhibitors targeting 3CLpro of SARS-CoV-2.Frontiers in molecular biosciences · 2023Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Diglycidyl ether bisphenol A (DGEBA) is a thermosetting polymer with excellent cross-linking properties and an irreversible network structure that forms polymer chains when chemically reacting with hardeners such as amines and anhydrides. The resulting compound has exceptional thermomechanical and structural properties. The properties of the final compound are heavily influenced by cross-linking and network structure. In the present research, molecular dynamics (MD) simulations were used to investigate the mechanical properties of chemically cross-linked DGEBA and the curing agent diethyl toluene diamine (DETDA). The MD simulation was used to perform the cross-linking, and a comprehensive study on the mechanical properties of DGEBA/DETDA was conducted. To investigate the mechanical properties, the developed model was reinforced with hexagonal boron nitride nanosheet (h-BNNS) at various weight percentages (wt.%). The results showed that the density of the neat DGEBA/DETDA increases with increasing cross-linking. It is 1.13 g/cm
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Registered trials
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