Effect of epoxy monomer structure on the curing process and thermo-mechanical characteristics of tri-functional epoxy/amine systems: a methodology combining atomistic molecular simulation with experimental analyses

被引:48
作者
Gao, Liang [1 ]
Zhang, Qingjie [1 ]
Li, Hao [1 ]
Yu, Siruo [1 ]
Zhong, Weihong [2 ]
Sui, Gang [1 ]
Yang, Xiaoping [1 ]
机构
[1] Beijing Univ Chem Technol, Coll Mat Sci & Engn, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
[2] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA
基金
中国国家自然科学基金;
关键词
CROSS-LINKED EPOXY; THERMAL-PROPERTIES; DYNAMICS SIMULATIONS; CARBON NANOTUBE; MULTISCALE SIMULATION; MECHANICAL-PROPERTIES; ENTHALPY RELAXATION; NETWORK STRUCTURE; GLASS-TRANSITION; GRAPHENE OXIDE;
D O I
10.1039/c7py00063d
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
The curing kinetics and thermo-mechanical characteristics of two kinds of high-performance amine cured tri-functional epoxy resin compounds, including diglycidyl-4,5-epoxycyclohexane- 1,2-dicarboxylate and N,N-diglycidyl-4-glycidyloxyaniline, were systematically studied herein. Different to the simple bi-functional epoxy resins studied before, the increase in epoxy functionality and resultant asymmetric monomer structure made the whole curing behaviour more difficult to analyse. Nevertheless, there is an urgent demand to provide a thorough understanding of the tri-functional epoxy resin/amine system in order to obtain the desired macro-performance. In this paper, a methodology, which combines atomistic molecular simulation with experimental research, was established to expound the effect of the asymmetric epoxy monomer structure on the reaction kinetics and ultimate performance of the tri-functional epoxy/amine system. It can be utilized to efficiently analyse the cross-linking procedure and the microstructure-property relationships of epoxy resin with poly-functionality and asymmetric monomer structures, thereby serving as guidance to design high-performance polymer matrices for advanced composites.
引用
收藏
页码:2016 / 2027
页数:12
相关论文
共 75 条
[1]   Curing kinetics of phenolphthalein-aniline-based benzoxazine investigated by non-isothermal differential scanning calorimetry [J].
Bai, Yun ;
Yang, Po ;
Zhang, Shuai ;
Li, Yiqiao ;
Gu, Yi .
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 2015, 120 (03) :1755-1764
[2]   Oxidized metabolites from benzo[a]pyrene, benzo[e]pyrene, and aza-benzo[a]pyrenes.: A computational study of their carbocations formed by epoxide ring opening reactions [J].
Borosky, Gabriela L. ;
Laali, Kenneth K. .
ORGANIC & BIOMOLECULAR CHEMISTRY, 2007, 5 (14) :2234-2242
[3]   Reaction mechanism of apocarotenoid oxygenase (ACO): A DFT study [J].
Borowski, Tomasz ;
Blomberg, Margareta R. A. ;
Siegbahn, Per E. M. .
CHEMISTRY-A EUROPEAN JOURNAL, 2008, 14 (07) :2264-2276
[4]   Curing kinetics study of epoxy resin/flexible amine toughness systems by dynamic and isothermal DSC [J].
Cai, Hongyang ;
Li, Peng ;
Sui, Gang ;
Yu, Yunhua ;
Li, Gang ;
Yang, Xiaoping ;
Ryu, Seungkon .
THERMOCHIMICA ACTA, 2008, 473 (1-2) :101-105
[5]   Enthalpy relaxation of non-stoichiometric epoxy-amine resins [J].
Calventus, Y ;
Montserrat, S ;
Hutchinson, JM .
POLYMER, 2001, 42 (16) :7081-7093
[6]   Molecular modeling of epoxide-amine systems: Topological cure conversion limit and its influence on material properties [J].
Chen, Y. ;
Chia, J. Y. H. ;
Su, Z. C. ;
Tay, T. E. ;
Tan, V. B. C. .
POLYMER, 2014, 55 (23) :6124-6131
[7]   Theoretical study on mechanisms of the epoxy - Amine curing reaction [J].
Ehlers, Jan-Eric ;
Rondan, Nelson G. ;
Huynh, Lam K. ;
Pham, Ha ;
Marks, Maurice ;
Truong, Thanh N. .
MACROMOLECULES, 2007, 40 (12) :4370-4377
[8]   Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation [J].
Fan, Hai Bo ;
Yuen, Matthew M. F. .
POLYMER, 2007, 48 (07) :2174-2178
[9]   Coarse-grained molecular dynamics simulations of epoxy resin during the curing process [J].
Fu, Yao ;
Michopoulos, John ;
Song, Jeong-Hoon .
COMPUTATIONAL MATERIALS SCIENCE, 2015, 107 :24-32
[10]   Cure kinetics behavior of a functionalized graphitic nanofiber modified epoxy resin [J].
Fu, Yu ;
Zhong, Wei-Hong .
THERMOCHIMICA ACTA, 2011, 516 (1-2) :58-63