利用反应分子动力学比较二官能、三官能和四官能树脂环氧树脂的力学响应。
Comparing the Mechanical Response of Di-, Tri-, and Tetra-functional Resin Epoxies with Reactive Molecular Dynamics.
作者信息
Radue M S, Jensen Benjamin D, Gowtham S, Klimek-McDonald D R, King J A, Odegard G M
机构信息
Michigan Technological University, Houghton, MI 49931.
NASA Langley Research Center, Hampton, VA 23666.
出版信息
J Polym Sci B Polym Phys. 2018 Feb 1;56(3):255-264. doi: 10.1002/polb.24539.
Abstract
The influence of monomer functionality on the mechanical properties of epoxies is studied using Molecular Dynamics (MD) with the Reax Force Field (ReaxFF). From deformation simulations, the Young's modulus, yield point, and Poisson's ratio are calculated and analyzed. The results demonstrate an increase in stiffness and yield strength with increasing resin functionality. Comparison between the network structures of distinct epoxies is further advanced by the Monomeric Degree Index (MDI). Experimental validation demonstrates the MD results correctly predict the relationship in Young's moduli. Therefore, ReaxFF is confirmed to be a useful tool for studying the mechanical behavior of epoxies.
摘要
利用带有反应力场（ReaxFF）的分子动力学（MD）研究了单体官能度对环氧树脂力学性能的影响。通过变形模拟，计算并分析了杨氏模量、屈服点和泊松比。结果表明，随着树脂官能度的增加，刚度和屈服强度会提高。通过单体度指数（MDI）进一步深入比较了不同环氧树脂的网络结构。实验验证表明，MD结果正确地预测了杨氏模量之间的关系。因此，证实ReaxFF是研究环氧树脂力学行为的有用工具。
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