2017
DOI: 10.1002/polb.24548
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Crosslinking mechanisms, structure and glass transition in phthalonitrile resins: Insight from computer multiscale simulations and experiments

Abstract: The influence of crosslinking process on the resulting structural properties of phthalonitrile matrices is studied through theoretical and experimental investigations. Multiscale procedure for generating fully atomistic phthalonitrile networks with simulation of radical polymerization reactions and specific reactions of triazine formation at the mesoscale level is presented and applied to the case of phthalonitrile resin based on low-melting monomer bis(3-(3,4-dicyanophenoxy)phenyl)phenyl phosphate. The struct… Show more

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Cited by 34 publications
(34 citation statements)
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“…On the second stage we perform extensive topological analysis of the networks, first proposed by Khalatur in [3]. This stage is important to refine the adaptive model: (a) to optimize the set of DPD parameters for generation of polymer matrix with correct topology [5], and (b) to modify the network by removing "wrong" bonds leading to internal stresses.…”
Section: Methodology and Implementationmentioning
confidence: 99%
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“…On the second stage we perform extensive topological analysis of the networks, first proposed by Khalatur in [3]. This stage is important to refine the adaptive model: (a) to optimize the set of DPD parameters for generation of polymer matrix with correct topology [5], and (b) to modify the network by removing "wrong" bonds leading to internal stresses.…”
Section: Methodology and Implementationmentioning
confidence: 99%
“…Then, we construct fully atomistic models of crosslinked samples using an automatic reverse mapping procedure. This procedure extracts the coordinates of all DPD beads and their topological connections, and replaces the beads with the corresponding molecular fragments according to coarse-graining scheme (see details in [5]). The restored matrix may contain the so-called "spearing" monomers.…”
Section: Methodology and Implementationmentioning
confidence: 99%
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“…Through the above process, the uncross-linked model was obtained. The force field of this molecular dynamics (MD) simulation is universal force field (UFF), and the method of thermostat and barostat is Andersen and Berendsen, respectively [56].…”
Section: The Process Of Crosslinkingmentioning
confidence: 99%