The number of applications of informatics or data‐driven discovery is growing in many fields,
including materials science. The large amount of data that is readily available, combined …

In the present work, we address the problem of utilizing machine learning (ML) methods to
predict the thermal properties of polymers by establishing “structure–property” relationships …

The molecular dynamics simulations are adopted to investigate the thermo-mechanical
properties of pyromellitic dianhydride (PMDA)/2-(4-aminophenyl)-1H-benzimidazole-5 …

To date, low-temperature curable polyimide (PI) materials have been in great demand in the
field of advanced packaging. However, their synthesis is still a challenge due to the distinct …

Low-temperature curable photosensitive polyimide (PSPI) materials have attracted
widespread attention in advanced packaging, serving as key insulating dielectric materials …

Miscibility of polylactide (PLA) and polyhydroxybutyrate (PHB) is studied by the microsecond
atomistic molecular dynamics (MD) simulations for the first time. The model and the …

A literature review is presented on a multiscale approach to the simulation of
nanocomposites based on thermoplastic polymers that includes calculations using quantum …

The results of atomistic molecular-dynamics simulations of mechanical properties of
heterocyclic polymer subjected to uniaxial deformation are reported. A new amorphous …

Over the past few decades, the enhancement of polymer thermal conductivity has attracted
considerable attention in the scientific community due to its potential for the development of …

Microsecond atomic-scale molecular dynamics simulation has been employed to calculate
the glass-transition temperature (T g) of cis-and trans-1, 4-polybutadiene (PB) and 1, 4 …