The influence of the bounding surface on the structural ordering of short chains of oligoetherimides.

In this study, we have conducted a comparative analysis of the structural ordering of short oligoetherimide chains (dimers) near the bounding surface, depending on the structure of that surface. In order to clarify the possibility of oligoetherimide ordering along the symmetry axes of graphene, two types of bounding surfaces were considered: graphene, with a regular discrete position of interaction centers (carbon atoms), and a smooth, structureless impermeable wall. The chemical structures of the considered dimers consist of two repeating units of BPDA-P3, ODPA-P3, or aBPDA-P3 thermoplastic polyetherimides.

Correction: Dobrovskiy et al. The Transport Properties of Semi-Crystalline Polyetherimide BPDA-P3 in Amorphous and Ordered States: Computer Simulations. 2022, , 856.

The authors wish to make a change to the published paper [...

Size matters: asphaltenes with enlarged aromatic cores promote heat transfer in organic phase-change materials.

Recent experiments and atomistic computer simulations have shown that asphaltene byproducts of oil refineries can serve as thermal conductivity enhancers for organic phase-change materials such as paraffin and therefore have the potential to improve the performance of paraffin-based heat storage devices. In this work, we explore how the size of the polycyclic aromatic cores of asphaltenes affects the properties of paraffin-asphaltene systems by means of atomistic molecular dynamics simulations. We show that increasing the size of the asphaltene core from 7-8 aromatic rings to ∼20 rings drastically changes the aggregation behavior of asphaltenes.

The Effect of Mechanical Elongation on the Thermal Conductivity of Amorphous and Semicrystalline Thermoplastic Polyimides: Atomistic Simulations.

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 new thermal interface materials (TIM) for both electronic and electrical devices. The mechanical elongation of polymers may be considered as an appropriate tool for the improvement of heat transport through polymers without the necessary addition of nanofillers. Polyimides (PIs) in particular have some of the best thermal, dielectric, and mechanical properties, as well as radiation and chemical resistance.

Mesoscale computer modeling of asphaltene aggregation in liquid paraffin.

Asphaltenes represent a novel class of carbon nanofillers that are of potential interest for many applications, including polymer nanocomposites, solar cells, and domestic heat storage devices. In this work, we developed a realistic coarse-grained Martini model that was refined against the thermodynamic data extracted from atomistic simulations. This allowed us to explore the aggregation behavior of thousands of asphaltene molecules in liquid paraffin on a microsecond time scale.