Numerical study of chain conformation on shear banding using diffusive Rolie-Poly model

Shear-banding phenomenon in the entangled polymer systems was investigated in a planar Couette cell with the diffusive Rolie-Poly (ROuse LInear Entangled POLYmers) model, a single-mode constitutive model derived from a tube-based molecular theory. The steady-state shear stress σ s was constant in the shear gradient direction while the local shear rate changed abruptly, i.e., split into the bands. We focused on the molecular conformation (also calculated from the Rolie-Poly model) around the band boundary. A band was found also for the conformation, but its boundary was much broader than that for the shear rate. Correspondingly, the first normal stress difference (N 1) gradually changed in this diffuse boundary of the conformational bands (this change of N 1 was compensated by a change of the local pressure). For both shear rate and conformation, the boundary widths were quite insensitive to the macroscopic shear rate but changed with various parameters such as the diffusion constant and the relaxation times (the reptation and the Rouse times). The broadness of the conformational banding, associated by the gradual change of N 1, was attributed to competition between the molecular diffusion (in the shear gradient direction) and the conformational relaxation under a constraint of constant σ s

Edge-exposed WS2 on 1D nanostructures for highly selective NO2 sensor at room temperature

One of the well-known pathways toward low power consuming chemoresistive gas sensors is the utilization of 2-dimensional materials. Especially, transition metal dichalcogenides (TMDs), which are usually atomically thin semiconductors, have a notable characteristic of their highly reactive edge sites. The edge sites of TMDs having high d-orbital electron density can serve as highly favorable chemically active sites for direct interaction with target gas molecules. In this study, WS2 was synthesized on highly porous SiO2 nanorods template to have numerous edge-exposed WS2 flakes in a limited active area taking advantage of 1-dimensional nanostructures with extremely high surface-to-volume ratio. The fabricated WS2 on 1D nanostructures exhibited a gas response of 151.2 % toward 5 ppm NO2, which has not been reported in performance-wise at room temperature to the best of the author's knowledge. Density functional theory calculations theoretically supported the highly sensitive and selective NO2 detection with a theoretical detection limit of 13.726 ppb. ? 2021 Elsevier B.V.11Nsciescopu