At the limits of simulation: A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulation

Alex Baggott; Joanne R. Bass; Stephen A. Hall; Ian Hamerton; Brendan J. Howlin; Lyndsey Mooring; David Sparks

doi:10.1002/mats.201300141

At the limits of simulation: A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulation

Alex Baggott, Joanne R. Bass, Stephen A. Hall, Ian Hamerton, Brendan J. Howlin^*, Lyndsey Mooring, David Sparks

^*Corresponding author for this work

Research output: Contribution to journal › Article (Academic Journal) › peer-review

3 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	369-372
Number of pages	4
Journal	Macromolecular Theory and Simulations
Volume	23
Issue number	6
DOIs	https://doi.org/10.1002/mats.201300141
Publication status	Published - 2014

Keywords

cyanurates
molecular simulation
nanocomposites
thermal degradation

Access to Document

10.1002/mats.201300141

Handle.net

Persistent link

Cite this

@article{8fb7bf885bc3465ca4710404b421aeb5,

title = "At the limits of simulation: A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulation",

abstract = "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 Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.",

keywords = "cyanurates, molecular simulation, nanocomposites, thermal degradation",

author = "Alex Baggott and Bass, {Joanne R.} and Hall, {Stephen A.} and Ian Hamerton and Howlin, {Brendan J.} and Lyndsey Mooring and David Sparks",

year = "2014",

doi = "10.1002/mats.201300141",

language = "English",

volume = "23",

pages = "369--372",

journal = "Macromolecular Theory and Simulations",

issn = "1022-1344",

publisher = "Wiley-VCH Verlag",

number = "6",

}

At the limits of simulation: A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulation. / Baggott, Alex; Bass, Joanne R.; Hall, Stephen A. et al.
In: Macromolecular Theory and Simulations, Vol. 23, No. 6, 2014, p. 369-372.

Research output: Contribution to journal › Article (Academic Journal) › peer-review

TY - JOUR

T1 - At the limits of simulation

T2 - A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulation

AU - Baggott, Alex

AU - Bass, Joanne R.

AU - Hall, Stephen A.

AU - Hamerton, Ian

AU - Howlin, Brendan J.

AU - Mooring, Lyndsey

AU - Sparks, David

PY - 2014

Y1 - 2014

N2 - 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 Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.

AB - 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 Tg also shows a reduction within the same temperature range as experimental values for the thermal degradation.

KW - cyanurates

KW - molecular simulation

KW - nanocomposites

KW - thermal degradation

UR - http://www.scopus.com/inward/record.url?scp=84904790338&partnerID=8YFLogxK

U2 - 10.1002/mats.201300141

DO - 10.1002/mats.201300141

M3 - Article (Academic Journal)

AN - SCOPUS:84904790338

SN - 1022-1344

VL - 23

SP - 369

EP - 372

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

IS - 6

ER -

At the limits of simulation: A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulation

Abstract

Keywords

Access to Document

Handle.net

Other files and links

Fingerprint

Cite this