Determination of interaction parameters in a bottom-up approach employed in reactive dissipative particle dynamics simulations for thermosetting polymers
Soft Matter, ISSN: 1744-6848, Vol: 20, Issue: 23, Page: 4591-4607
2024
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Article Description
The limitations in previous dissipative particle dynamics (DPD) studies confined simulations to a narrow resin range. This study refines DPD parameter calculation methodology, extending its application to diverse polymer materials. Using a bottom-up approach with molecular dynamics (MD) simulations, we evaluated solubility parameters and bead number density governing nonbonded interactions via the Flory-Huggins parameter and covalent-bonded interactions. Two solubility parameter methods, Hildebrand and Krevelen-Hoftyzer, were compared for DPD simulations. The Hildebrand method, utilizing MD simulations, demonstrates higher consistency and broader applicability in determining solubility parameters for all DPD particles. The DPD/MD curing reaction process was examined in three epoxy systems: DGEBA/4,4′-DDS, DGEBA/MPDA and DGEBA/DETA. Calculations for the curing profile, gelation point, radial distribution function and branch ratio were performed. Compared to MD data for DGEBA/4,4′-DDS, the maximum deviation in secondary reactions between epoxy and amine groups according to DPD simulations with Krevelen-Hoftyzer was 14.8%, while with the Hildebrand method, it was 1.7%. The accuracy of the DPD curing reaction in reproducing the structural properties verifies its expanded application to general polymeric material simulations. The proposed curing DPD simulations, with a short run time and minimal computational resources, contributes to high-throughput screening for optimal resins and investigates mesoscopic inhomogeneous structures in large resin systems.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85194351770&origin=inward; http://dx.doi.org/10.1039/d3sm01743e; http://www.ncbi.nlm.nih.gov/pubmed/38805009; https://xlink.rsc.org/?DOI=D3SM01743E; https://dx.doi.org/10.1039/d3sm01743e; https://pubs.rsc.org/en/content/articlelanding/2024/sm/d3sm01743e
Royal Society of Chemistry (RSC)
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