Temperature and configurational effects on the Young's modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields
Temperature and configurational effects on the Young's modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields
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温度和构型对聚甲基丙烯酸甲酯杨氏模量的影响：比较 DREIDING、AMBER 和 OPLS 力场的分子动力学研究
DOI：
10.1080/08927022.2018.1450983
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发表时间：
2018
影响因子：
2.1
通讯作者：
Sahputra I
中科院分区：
文献类型：
--
作者：
Sahputra I
使用分子动力学模拟研究了构型和温度对聚甲基丙烯酸甲酯 (PMMA) 杨氏模量的影响。对于环境温度下的DREIDING力场，增加单体数量显着增加了全同立构和间同立构PMMA的模量，而全同立构形式的模量更大。使用 DREIDING、AMBER 和 OPLS 力场模拟了温度对等规 PMMA 模量的影响。所有这些力场都预测了 200 至 350 K 范围内温度对模量的影响，这与实验值非常一致，而在较高温度下，模量大于测量值。基于模量随温度的变化，由力场确定的玻璃化转变温度大于实验值，但当从作为温度函数的体积图获得时，玻璃化转变温度更接近。与之前的模拟报告相比，本研究中计算的杨氏模量与实验数据更加一致。
The effects of the configuration and temperature on the Young’s modulus of poly (methyl methacrylate) (PMMA) have been studied using molecular dynamics simulations. For the DREIDING force field under ambient temperatures, increasing the number of monomers significantly increases the modulus of isotactic and syndiotactic PMMA while the isotactic form has a greater modulus. The effects of temperature on the modulus of isotactic PMMA have been simulated using the DREIDING, AMBER, and OPLS force fields. All these force fields predict the effects of temperature on the modulus from 200 to 350 K that are in close agreement with experimental values, while at higher temperatures the moduli are greater than those measured. The glass transition temperature determined by the force fields, based on the variation of the modulus with temperature, is greater than the experimental values, but when obtained from a plot of the volume as a function of the temperature, there is closer agreement. The Young’s moduli calculated in this study are in closer agreement to the experimental data than those reported by previous simulations.