Thermoset resin curing simulation using quantum-chemical reaction path calculation and dissipative particle dynamics

Research output: Contribution to journalArticlepeer-review

Abstract

Thermoset resin, which is commonly used as a matrix in carbon-fiber-reinforced plastic, requires curing procedures. We propose a curing simulation technique involving a dissipative particle dynamics (DPD) simulation, which can simulate a larger system and longer time period than those of conventional all-atom molecular dynamics (AA-MD) simulations. The proposed curing DPD simulation can represent the thermoset resin exothermic reaction process precisely by considering each reactivity according to the reaction types calculatedviaquantum-chemical reaction path calculations. The cure reaction process given by the curing DPD simulation agrees well with that given by a conventional curing AA-MD simulation, but with run-time and computational-resource reductions of 1/480 and 1/10 times, respectively. We also conduct reverse mapping, through which the AA-MD system can be reconstructed from the DPD system, to evaluate the structural and thermomechanical properties. The X-ray diffraction pattern and thermomechanical properties of the reconstructed system agree well with those of the systems derived from the curing AA-MD simulation and experimental setup. Therefore, a cured-resin AA-MD system can be obtained from a curing DPD simulation at an extremely low computational cost, and the thermomechanical properties can be evaluated precisely using this system. The proposed curing simulation technique can be applied in high-throughput screening for better materials properties and in large system calculations.

Original languageEnglish
Pages (from-to)6707-6717
Number of pages11
JournalSoft Matter
Volume17
Issue number28
DOIs
Publication statusPublished - 2021 Jul 28

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics

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