General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES

Michael M. Henry; Stephen Thomas; Mone’t Alberts; Carla E. Estridge; Brittan Farmer; Olivia McNair; Eric Jankowski

doi:10.3390/polym12112547

General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES

Michael M. Henry, Stephen Thomas, Mone’t Alberts, Carla E. Estridge, Brittan Farmer, Olivia McNair, Eric Jankowski

Micron School of Materials Science and Engineering

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Abstract

The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations the cure-path dependence of toughened thermoset morphologies.

Original language	American English
Article number	2547
Pages (from-to)	1-19
Number of pages	19
Journal	Polymers
Volume	12
Issue number	11
DOIs	https://doi.org/10.3390/polym12112547
State	Published - 1 Nov 2020

Keywords

coarse-grained
epoxy
glass transition
molecular dynamics

EGS Disciplines

Materials Science and Engineering
Polymer and Organic Materials

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10.3390/polym12112547

General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDFinal published version, 11.4 MBLicense: Unspecified

Cite this

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title = "General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES",

abstract = " The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations the cure-path dependence of toughened thermoset morphologies.",

keywords = "coarse-grained, epoxy, glass transition, molecular dynamics",

author = "Henry, {Michael M.} and Stephen Thomas and Mone{\textquoteright}t Alberts and Estridge, {Carla E.} and Brittan Farmer and Olivia McNair and Eric Jankowski",

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year = "2020",

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doi = "10.3390/polym12112547",

language = "American English",

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T1 - General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES

AU - Henry, Michael M.

AU - Thomas, Stephen

AU - Alberts, Mone’t

AU - Estridge, Carla E.

AU - Farmer, Brittan

AU - McNair, Olivia

AU - Jankowski, Eric

PY - 2020/11/1

Y1 - 2020/11/1

N2 - The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations the cure-path dependence of toughened thermoset morphologies.

AB - The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations the cure-path dependence of toughened thermoset morphologies.

KW - coarse-grained

KW - epoxy

KW - glass transition

KW - molecular dynamics

UR - https://scholarworks.boisestate.edu/mse_facpubs/453

UR - http://www.scopus.com/inward/record.url?scp=85094559146&partnerID=8YFLogxK

U2 - 10.3390/polym12112547

DO - 10.3390/polym12112547

M3 - Article

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EP - 19

JO - Polymers

JF - Polymers

IS - 11

M1 - 2547

ER -

General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES

Abstract

Keywords

EGS Disciplines

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