Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Multiscale Modeling and Simulation Platform for Materials and Life Sciences
J-OCTA
Cross-Linked Structure of Thermosetting Resin
Coarse-Grained Molecular Dynamics (CGMD) was used to generate a three-dimensional network structure formed by the crosslinking reaction between epoxy monomers and curing agents. After the reaction, reverse mapping to a Full-Atomistic model was performed to evaluate physical properties such as density changes. The Coarse-Grained potential was determined using the COGNAC modeler, and the reaction calculation was carried out.
Use Cases Highlights
- Generation and evaluation of crosslinked structures of thermosetting resins using Coarse-Grained models
- Construction of Full-Atomistic model structures via reverse mapping
- Evaluation of properties of crosslinked structures
Crosslinking of epoxy resin using Coarse-Grained models
The crosslinking reaction process of epoxy resin in a Coarse-Grained model is shown, comparing intermediate and fully reacted states.
Crosslinking of epoxy resin by Coarse-Grained model
Evaluation of density change
The density of a monomer–hardener mixture before reaction was 0.91 [g/cm³], and after crosslink structure formation in the reaction, it increased to 1.28 [g/cm³]. Using J-OCTA’s modeling function, molecular structures of the Full-Atomistic model can be constructed from Coarse-Grained MD results via reverse mapping. Combining with the Coarse-Grained model enables initial structure construction considering long-time molecular behavior.
Increase in density due to crosslinking
Reference
[1] P.V.Komarov, C.Yu-Tsung, C. Shih-Ming, P. G. Khalatur and P. Reineker, Macromolecules, 40, 8104, (2007)
Details of analysis
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Materials Simulation and Materials Informatics (Automotive)
Materials development through the integration of simulation and data science (Materials DX)
Materials Simulation and Materials Informatics (Mobility)
Materials development through the integration of simulation and data science (Materials DX)
Materials Simulation and Materials Informatics (Electrical Equipment/Precision Equipment/Semiconductors/Heavy Electrical Equipment)
Materials development through the integration of simulation and data science (Materials DX)
