Solving the Problem of Building Models of Crosslinked Polymers: An Example Focussing on Validation of the Properties of Crosslinked Epoxy Resins

被引：23

作者：

Hall, Stephen A. ^{[1
]}

Howlin, Brendan J. ^{[1
]}

Hamerton, Ian ^{[1
]}

Baidak, Alex

Billaud, Claude ^{[2
]}

Ward, Steven ^{[2
]}

机构：

[1] Univ Surrey, Div Chem Sci, Fac Hlth & Med Sci, Guildford GU2 5XH, Surrey, England

[2] Cytec Engn Mat, Wilton Ctr R422, Cleveland, OH USA

来源：

PLOS ONE | 2012年 / 7卷 / 08期

基金：

英国工程与自然科学研究理事会;

关键词：

MOLECULAR-DYNAMICS SIMULATION; GLASS-TRANSITION TEMPERATURES; MECHANICAL-PROPERTIES; FORCE-FIELD; DIFFUSION; POLYSILOXANES; PREDICTION; BLENDS;

D O I：

10.1371/journal.pone.0042928

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The construction of molecular models of crosslinked polymers is an area of some difficulty and considerable interest. We report here a new method of constructing these models and validate the method by modelling three epoxy systems based on the epoxy monomers bisphenol F diglycidyl ether (BFDGE) and triglycidyl-p-amino phenol (TGAP) with the curing agent diamino diphenyl sulphone (DDS). The main emphasis of the work concerns the improvement of the techniques for the molecular simulation of these epoxies and specific attention is paid towards model construction techniques, including automated model building and prediction of glass transition temperatures (T-g). Typical models comprise some 4200-4600 atoms (ca. 120-130 monomers). In a parallel empirical study, these systems have been cast, cured and analysed by dynamic mechanical thermal analysis (DMTA) to measure Tg. Results for the three epoxy systems yield good agreement with experimental T-g ranges of 200-220 degrees C, 270-285 degrees C and 285-290 degrees C with corresponding simulated ranges of 210-230 degrees C, 250-300 degrees C, and 250-300 degrees C respectively.

引用

页数：12