Extraction of Mechanical Parameters via Molecular Dynamics Simulation: Application to Polyimides.

Polyimides feature a vast number of industrial applications due to their high thermal stability and insulation properties. These polymers exhibit an exceptional combination of thermal stability and mechanical toughness, which allows the semiconductor industry to use them as a mechanical stress buffer. Here, we perform all-atom molecular dynamics (MD) simulations for such materials to assess their predictive capability with respect to their mechanical properties. Specifically, we demonstrate that the OPLS-AA force field can be used to successfully describe an often-used polyimide (i.e., Kapton) with respect to its Young's modulus and Poisson's ratio. Two different modes to extract these mechanical properties from MD simulations are presented. In particular, our continuous deformation mode simulations almost perfectly replicate the results from real-world experimental data and are in line with predictions using other MD force fields. Our thorough investigation of Kapton also includes an analysis of the anisotropy of normal stresses, as well as the effect of simulation properties on the predicted Young's moduli. Furthermore, the polyimide pyromellitic dianhydride/2-(4-aminophenyl)-1H-benzimidazole-5-amine (PMDA-BIA) was investigated to draw a more thorough picture of the usability of the OPLS-AA force field for polyimides.