Interfacial Forces in Free-Standing Layers of Melted Polyethylene, from Critical to Nanoscopic Thicknesses.

Molecular dynamics simulations of ultrathin free-standing layers made of melted (373.15-673.15 K) polyethylene chains, which exhibit a lower melting temperature (compared to the bulk value), were carried out to investigate the dominant pressure forces that shape the conformation of chains at the interfacial and bulk liquid regions.

Stability of Non-Concentric, Multilayer, and Fully Aligned Porous MoS Nanotubes.

Nanotubes made of non-concentric and multiple small layers of porous MoS contain inner pores suitable for membrane applications. In this study, molecular dynamics simulations using reactive potentials were employed to estimate the stability of the nanotubes and how their stability compares to macroscopic single- (1L) and double-layer MoS flakes. The observed stability was explained in terms of several analyses that focused on the size of the area of full-covered layers, number of layers, polytype, and size of the holes in the 1L flakes.

Critical Thickness of Free-Standing Nanothin Films Made of Melted Polyethylene Chains via Molecular Dynamics.

The mechanical stability of nanothin free-standing films made of melted polyethylene chains was predicted via molecular dynamics simulations in the range of 373.15-673.15 K.