基于分子动力学的ODOPB环氧树脂体系微观破坏行为摸拟

牛慕绮; 严佳; 徐浩; 武湛君

doi:10.13801/j.cnki.fhclxb.20211110.001

基于分子动力学的ODOPB环氧树脂体系微观破坏行为摸拟

doi: 10.13801/j.cnki.fhclxb.20211110.001

大连理工大学　工业装备结构分析国家重点实验室，大连 116024

基金项目: 国家重点研发计划(2018YFA0702800)

详细信息

通讯作者:
严佳，博士，副教授，研究方向为材料物理与化学　E-mail: jyan@dlut.edu.cn

中图分类号: O631.2；O631.5
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出版历程
- 收稿日期: 2021-07-15
- 修回日期: 2021-09-23
- 录用日期: 2021-10-23
- 网络出版日期: 2021-11-11
- 刊出日期: 2022-08-31

Simulation of microscopic fracture behavior of ODOPB epoxy resin based on molecular dynamics

State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024, China

摘要

摘要: 将磷元素引入到环氧树脂体系可以有效改善其液氧相容性，但同时对其常低温力学性能的影响还有待研究。由于固化后的含磷环氧树脂体系具有复杂的无定形非晶交联网状结构，影响其力学性能的因素众多且相互关联，实验研究难以表征其微观破坏行为。本论文基于分子动力学(MD)研究，模拟出10-(2, 5-二羟基苯基)-10-氢-9-氧杂-10-磷杂菲-10-氧化物(ODOPB)与环氧氯丙烷反应得到的环氧树脂与固化剂4, 4'-二氨基二苯甲烷(DDM)的固化交联过程，计算了该树脂体系的热力学参数与微观破坏行为，揭示其断裂过程下的微观力学响应机制，并与2wt%含磷量下的ODOPB改性环氧树脂体系进行对比。分析结果为耐极端环境高性能环氧树脂与复合材料的设计与性能优化提供参考。
- 分子动力学 /
- 环氧树脂 /
- ODOPB /
- 液氧相容性 /
- 断裂行为
Abstract: Adding phosphorus to the epoxy resin system could effectively improve its liquid oxygen compatibility. Anyway, the research about mechanical properties of such epoxy resin system containing phosphorus was absent. Since the cured phosphorus-containing epoxy resin system had a complex and amorphous interlaced network structure, and there were many interrelated factors affecting its mechanical properties, it was difficult to demonstrate the microscopic fracture behavior by experiments. In the present paper, based on molecular dynamics (MD) research, the curing and cross-linking process of epoxy resin containing phosphorus (synthesized from 10-(2, 5-dihydroxyphenyl)-10-hydro-9-oxa-10-phosphaphenanthrene-10-oxide (ODOPB) and epichlorohydrin and 4, 4'-diaminodiphenylmethane (DDM) was simulated. The thermodynamic parameters and microscopic failure beha-vior of the resin system were calculated, and the micromechanical response mechanism under the fracture process was revealed. And the results were compared with another phosphorus containing epoxy resin system (ODOPB modified epoxy) with 2wt% phosphorus content. The analysis results provide a reference for the design and performance optimization of high-performance epoxy composites with extreme environment resistance.
- molecular dynamics /
- epoxy resin /
- ODOPB /
- liquid oxygen compatibility /
- fracture behavior

HTML全文

图 1 10-(2, 5-二羟基苯基)-10-氢-9-氧杂-10-磷杂菲-10-氧化物(ODOPB)改性环氧树脂(a)与ODOPB环氧树脂 (b)的分子结构

Figure 1. Molecular structures of 10-(2, 5-dihydroxyphenyl)-10-hydro-9-oxa-10-phosphaphenanthrene-10-oxide (ODOPB) modified epoxy resin (a) and ODOPB epoxy resin (b)

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图 2 基于Materials studio的ODOPB环氧树脂体系与固化剂4, 4'-二氨基二苯甲烷(DDM)单体分子动力学模型

Figure 2. Molecular dynamics model of ODOPB epoxy resin system and curing agent 4, 4'-diaminodiphenylmethane (DDM) monomer based on Materials studio

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图 3 密度-温度曲线求ODOPB环氧树脂体系玻璃化转变温度T_g

Figure 3. Glass transition temperature T_g of ODOPB epoxy resin system according to density-temperature curve

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图 4 双酚A环氧树脂体系(BPA epoxy)、ODOPB改性环氧树脂体系(ODOPB modified)与ODOPB环氧树脂体系(ODOPB epoxy)的应力-应变曲线(a)和累计断键曲线(b)

Figure 4. Stress-strain curve (a) and cumulative broken bond number curves (b) of bisphenol A epoxy resin system (BPA epoxy), ODOPB modified epoxy resin system (ODOPB modified) and ODOPB epoxy resin system (ODOPB epoxy)

S_max—Maximum stress; S—Plateau stress

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图 5 300 K和90 K下ODOPB环氧树脂应力-应变曲线(a)与累计断键曲线(b)

Figure 5. Comparison of stress-strain curves (a) and cumulative broken bond number curves (b) of ODOPB epoxy resin at 300 K and 90 K

S_y—Yield stress

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图 6 不同应变下的未改性BPA树脂与ODOPB环氧树脂体系内部孔径分布

Figure 6. Internal pore size distribution of the BPA and ODOPB resin under different strains

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图 7 300 K和90 K下ODOPB环氧树脂体系内部孔径分布

Figure 7. Internal pore size distribution of the ODOPB epoxy resin system under different strains at 300 K and 90 K

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