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- W2960933145 abstract "We propose a new simulation procedure for the curing reaction of epoxy resin by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations. A polymer network formation composed of base resin and curing agent is investigated using the present simulation. Relationships between the atomistic structures in the system and their material properties derived from the simulations are also studied. The polymer network formation includes the reaction between epoxy resin and curing agents. Accurate activation energy and heat of formation are required for simulating the reaction. In this study, we introduce the ab initio QC calculation to the MD simulation to determine out the reaction pathways. To validate our proposed simulation, we experimentally measured densities, thermal characteristics and mechanical properties. The simulated results agree with experiments. The simulated results also indicate that branching structures of monomers causes the coarsening of the network formation of epoxy resin, so that the glass transition temperature (i.e. Tg) tends to increase. In contrast with Tg, the densities and Young's modulus are dominated mainly by the backbone structure of monomers and the degree of conversions." @default.
- W2960933145 created "2019-07-23" @default.
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- W2960933145 date "2019-07-16" @default.
- W2960933145 modified "2023-09-23" @default.
- W2960933145 title "Molecular Dynamics Simulation with Reaction Model Based on Accurate Quantum Chemical Calculation for Cross-Linking Process of Epoxy Resins and its Comparison to Experimental Measurement" @default.
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