Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium.

Polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles are believed to be widespread in different areas of the interstellar medium. However, the astronomical detection of specific aromatic molecules is extremely challenging. As a result, only a few aromatic molecules have been identified, and very little is known about how they are formed in different areas of the interstellar medium.

Response of adhesive polymer interfaces to repeated mechanical loading and the spatial variation of diffusion coefficient and stresses in a deforming polymer film.

Comprehensive molecular simulations are conducted to show that polymer crosslinks preserve the strength of solid-polymer (melt) interfaces when they are subjected to repeated mechanical loading. The spatial variation of the diffusion coefficient and local stresses is also investigated along the polymer thickness, during deformation. After each loading cycle, a reduction in entanglement strength is observed at the fracture site.