At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation

被引：2

作者：

Baggott, Alex ^{[1
]}

Bass, Joanne R. ^{[1
]}

Hall, Stephen A. ^{[1
]}

Hamerton, Ian ^{[1
]}

Howlin, Brendan J. ^{[1
]}

Mooring, Lyndsey ^{[1
]}

Sparks, David ^{[1
]}

机构：

[1] Univ Surrey, Dept Chem, Fac Engn & Phys Sci, Guildford GU2 7XH, Surrey, England

来源：

MACROMOLECULAR THEORY AND SIMULATIONS | 2014年 / 23卷 / 06期

关键词：

cyanurates; molecular simulation; nanocomposites; thermal degradation; RESIN;

D O I：

10.1002/mats.201300141

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

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.

引用

页码：369 / 372

页数：4

共 13 条

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