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At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation
Author(s) -
Baggott Alex,
Bass Joanne R.,
Hall Stephen A.,
Hamerton Ian,
Howlin Brendan J.,
Mooring Lyndsey,
Sparks David
Publication year - 2014
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201300141
Subject(s) - cyanate ester , molecular dynamics , degradation (telecommunications) , nanocomposite , cyanate , thermal , materials science , polymer , atmospheric temperature range , chemical engineering , thermodynamics , chemistry , polymer chemistry , composite material , computational chemistry , physics , computer science , engineering , telecommunications , epoxy
Despite their inability to model bond breaking molecular dynamics simulations are shown to predict thermal degradation temperatures of polycyanurate (cyanate ester) homopolymers and nanocomposites in very close agreement with experimental data. Simulated polymer density, used to predict T g also shows a reduction within the same temperature range as experimental values for the thermal degradation.