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Molecular Dynamics Simulation and Experimental Studies on the Thermomechanical Properties of Epoxy Resin with Different Anhydride Curing Agents

機(jī)譯：不同酸酐固化劑對(duì)??環(huán)氧樹(shù)脂熱力學(xué)性質(zhì)的分子動(dòng)力學(xué)模擬和實(shí)驗(yàn)研究

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An investigation of the relationship between the microstructure parameters and thermomechanical properties of epoxy resin can provide a scientific basis for the optimization of epoxy systems. In this paper, the thermomechanical properties of diglycidyl ether of bisphenol A (DGEBA)/methyl tetrahydrophthalic anhydride (MTHPA) and DGEBAadic anhydride (NA) were calculated and tested by the method of molecular dynamics (MD) simulation combined with experimental verification. The effects of anhydride curing agents on the thermomechanical properties of epoxy resin were investigated. The results of the simulation and experiment showed that the thermomechanical parameters (glass transition temperature (Tg) and Young’s modulus) of the DGEBA/NA system were higher than those of the DGEBA/MTHPA system. The simulation results had a good agreement with the experimental data, which verified the accuracy of the crosslinking model of epoxy resin cured with anhydride curing agents. The microstructure parameters of the anhydride-epoxy system were analyzed by MD simulation, including bond-length distribution, synergy rotational energy barrier, cohesive energy density (CED) and fraction free volume (FFV). The results indicated that the bond-length distribution of the MTHPA and NA was the same except for C–C bonds. Compared with the DGEBA/MTHPA system, the DGEBA/NA system had a higher synergy rotational energy barrier and CED, and lower FFV. It can be seen that the slight change of curing agent structure has a significant effect on the synergy rotational energy barrier, CED and FFV, thus affecting the Tg and modulus of the system.
機(jī)譯：研究環(huán)氧樹(shù)脂的微觀結(jié)構(gòu)參數(shù)與熱機(jī)械性能之間的關(guān)系可以為環(huán)氧樹(shù)脂體系的優(yōu)化提供科學(xué)依據(jù)。本文通過(guò)分子動(dòng)力學(xué)模擬和實(shí)驗(yàn)驗(yàn)證相結(jié)合的方法，對(duì)雙酚A二縮水甘油醚（DGEBA）/甲基四氫鄰苯二甲酸酐（MTHPA）和DGEBA /納迪克酸酐（NA）的熱力學(xué)性能進(jìn)行了計(jì)算和測(cè)試。研究了酸酐固化劑對(duì)??環(huán)氧樹(shù)脂熱機(jī)械性能的影響。仿真和實(shí)驗(yàn)結(jié)果表明，DGEBA / NA系統(tǒng)的熱機(jī)械參數(shù)（玻璃化轉(zhuǎn)變溫度（Tg）和楊氏模量）高于DGEBA / MTHPA系統(tǒng)。仿真結(jié)果與實(shí)驗(yàn)數(shù)據(jù)吻合良好，驗(yàn)證了酸酐固化劑固化環(huán)氧樹(shù)脂交聯(lián)模型的準(zhǔn)確性。通過(guò)MD模擬分析了酸酐-環(huán)氧體系的微觀結(jié)構(gòu)參數(shù)，包括鍵長(zhǎng)分布，協(xié)同旋轉(zhuǎn)能壘，內(nèi)聚能密度（CED）和無(wú)體積分?jǐn)?shù)（FFV）。結(jié)果表明，除了C–C鍵外，MTHPA和NA的鍵長(zhǎng)分布相同。與DGEBA / MTHPA系統(tǒng)相比，DGEBA / NA系統(tǒng)具有更高的協(xié)同旋轉(zhuǎn)能壘和CED，且FFV較低?？梢钥闯?，固化劑結(jié)構(gòu)的細(xì)微變化對(duì)協(xié)同旋轉(zhuǎn)能壘CED和FFV產(chǎn)生了顯著影響，從而影響了系統(tǒng)的Tg和模量。

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