Sergey V. Larin

TL;DR: In this article, the authors employ microsecond-scale molecular dynamics simulations to get insight into the structural and thermal properties of heat-resistant bulk polyimides and demonstrate that macroscopic properties of a polyimide sample (such as the glass transition temperature and density) are not particularly sensitive to the degree of equilibrium.

TL;DR: This paper employs differential scanning calorimetry, dilatometry, and atomistic molecular dynamics simulations to explore whether the state-of-the-art computer modeling can serve as a precise tool for probing thermal properties of polyimides with highly polar groups and shows that this conclusion holds for the commercial polyimide EXTEM.

TL;DR: In conclusion, atomistic molecular-dynamics simulations represent a powerful and accurate tool for studying the mechanical properties of heterocyclic polymers and can therefore be useful for the virtual design of new materials, thereby supporting cost-effective synthesis and experimental research.

TL;DR: In this paper, the influence of the chemical structure of the polyimides on the microstructure of the composite matrix near the filler surface and away from it was investigated by means of extensive fully-atomistic molecular-dynamics simulations.

TL;DR: In this article, the authors employ all-atom molecular dynamics simulations up to microsecond time scales to study diffusion of fullerene nanoparticles (C60 and its derivative PCBM) in a polyimide matrix above its glass transition temperature.