RESUMO
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. We investigated layer thicknesses, tL, from the critical limit of mechanical stability up to lengths of tens of nm and found a normal distribution of bonds dominated by slightly stretched chains across the entire layer, even at large temperatures. In the bulk region, the contribution of bond vibrations to pressure was one order of magnitude larger than the contributions from interchain interactions, which changed from cohesive to noncohesive at larger temperatures just at a transition temperature that was found to be close to the experimentally derived onset temperature for thermal stability. The interchain interactions produced noncohesive interfacial regions at all temperatures in both directions (normal and lateral to the surface layer). Predictions for the value of the surface tension, γ, were consistent with experimental results and were independent of tL. However, the real interfacial thickness-measured from the outermost part of the interface up to the point where γ reached its maximum value-was found to be dependent on tL, located at a distance of 62 Šfrom the Gibbs dividing surface in the largest layer studied (1568 chains or 313,600 bins); this was ~4 times the length of the interfacial thickness measured in the density profiles.
RESUMO
Nanotubes made of non-concentric and multiple small layers of porous MoS2 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 MoS2 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. The reactive potential used in this work reproduced experimental results that have been previously reported, including the small dependency of the stability on the polytype, the formation of S-S bonds between inter- and intra-planes, and the limit of stability for two concentric rings forming a single ring-like flake.
RESUMO
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. The predicted critical thickness, tc, increased with the square of the temperature, T, with additional chains needed as T increased. From T = 373.15 K up to the thermal limit of stability for polyethylene, tc values were in the range of nanothin thicknesses (3.42-5.63 nm), which approximately corresponds to 44-55 chains per 100 nm2. The density at the center of the layer and the interfacial properties studied (density profiles, interfacial thickness, and radius of gyration) showed independence from the film thickness at the same T. The polyethylene layer at its tc showed a lower melting T (<373.15 K) than bulk polyethylene.