In situ characterization of LiY(WO4)2 nanotubes for electrochemical energy storage

Here, LiY(WO₄)₂ nanotubes are prepared via a feasible electrospinning technique. This new anode material shows excellent electrochemical properties. The capacity loss of LiY(WO₄)₂ nanotubes is as low as 6.9% after 156 cycles, while bulk LiY(WO₄)₂ presents the capacity loss higher than 55.0%. Even after 600 long-life cycles, the capacity loss of the nanotubes is only 9%. It can be seen that the hollow structure with a rough surface and a porous morphology contributes to the improvement of electrochemical performance. Furthermore, online X-ray diffraction (XRD) method is firstly applied to understand the lithium ions insertion/extraction mechanism of LiY(WO₄)₂ nanotubes. It can be concluded that it is an asymmetrical two-phase reaction. A phase transformation from LiY(WO₄)₂ to Li₃Y(WO₄)₂ can be obviously seen from the in situ XRD during discharge process. While Li₂Y(WO₄)₂ appears as an intermediate phase with a reverse charge reaction. In addition, in situ XRD also demonstrates that LiY(WO₄)₂ nanotubes have surprised electrochemical reversibility. All the above results indicate that LiY(WO₄)₂ nanotubes can be expected to be anode candidate for rechargeable lithium ion batteries (LIBs).     

The Electron–Phonon Interaction of Low-Dimensional and Multi-Dimensional Materials from He Atom Scattering

Atom scattering is becoming recognized as a sensitive probe of the electron–phonon interaction parameter λ at metal and metal-overlayer surfaces. Here, the theory is developed, linking λ to the thermal attenuation of atom scattering spectra (in particular, the Debye–Waller factor), to conducting materials of different dimensions, from quasi-1D systems such as W(110):H(1 × 1) and Bi(114), to quasi-2D layered chalcogenides, and high-dimensional surfaces such as quasicrystalline 2ML-Ba(0001)/Cu(001) and d-AlNiCo(00001). Values of λ obtained using He atoms compare favorably with known values for the bulk materials. The corresponding analysis indicates in addition, the number of layers contributing to the electron–phonon interaction, which is measured in an atom surface collision.     

Role of Epithelial–Mesenchymal Plasticity in Pseudomyxoma Peritonei: Implications for Locoregional Treatments

The mechanisms by which neoplastic cells disseminate from the primary tumor to metastatic sites, so-called metastatic organotropism, remain poorly understood. Epithelial–mesenchymal transition (EMT) plays a role in cancer development and progression by converting static epithelial cells into the migratory and microenvironment-interacting mesenchymal cells, and by the modulation of chemoresistance and stemness of tumor cells. Several findings highlight that pathways involved in EMT and its reverse process (mesenchymal–epithelial transition, MET), now collectively called epithelial–mesenchymal plasticity (EMP), play a role in peritoneal metastases. So far, the relevance of factors linked to EMP in a unique peritoneal malignancy such as pseudomyxoma peritonei (PMP) has not been fully elucidated. In this review, we focus on the role of epithelial–mesenchymal dynamics in the metastatic process involving mucinous neoplastic dissemination in the peritoneum. In particular, we discuss the role of expression profiles and phenotypic transitions found in PMP in light of the recent concept of EMP. A better understanding of EMP-associated mechanisms driving peritoneal metastasis will help to provide a more targeted approach for PMP patients selected for locoregional interventions involving cytoreductive surgery and hyperthermic intraperitoneal chemotherapy.     

Stabilization of 6H-Hexagonal SrMnO3 Polymorph by Al2O3 insertion

We demonstrate the structural evolution of polymorphic phases in Al₂O₃-inserted SrMnO₃ ceramics synthesized by solid state reaction. While the 4H-hexagonal phase is predominant in pure SrMnO₃ ceramics, a small amount of 6H-hexagonal polymorph is identified in addition to the primary 4H-hexagonal SrMnO₃ and the secondary hexagonal SrAl₂O₄ phases in the as-sintered ceramics, evidenced by x-ray diffraction and subsequent Rietveld refinement analyses. The existence of the 6H-hexagonal SrMnO₃ phase is corroborated using Raman spectroscopy. The chemical compositions and electronic structures of the Al₂O₃-inserted SrMnO₃ compounds are also examined using energy dispersive spectroscopy and x-ray photoelectron spectroscopy, respectively. The first-principles calculations reveal that there is no clear difference between the total energies of 4H- and 6H-hexagonal polymorphs regardless of the presence/absence of Sr and oxygen vacancies. Possible origins are discussed with the estimation of actual strain based on the refined lattice parameter of 6H SrMnO₃.     

Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

The potential energy profile of the reaction between dimethyl disulfide and OH^? radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49?×?10^?10?cm³?molecule^?1?s^?1 at 298?K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH₃S^?(OH)SCH₃ decomposing rapidly to yield CH₃S^?+CH₃SOH.     

Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.     

Temperature- and frequency-dependent hysteresis scaling behaviour and phase transitions in a [001]c 0.73Pb(Mg1/3Nb2/3)O3-0.27PbTiO3 single crystal

The dielectric properties and bipolar polarization-electric field (P-E) and strain-electric field (S-E) dynamic hysteresis of a relaxor [001]_c 0.73Pb(Mg_1/3Nb_2/3)O₃-0.27PbTiO₃ (PMN-0.27PT) single crystal were investigated to reveal more details of the temperature-induced phase transitions. Different linear scaling relations for ferroelectric hysteresis area <A>, coercive field E_c, saturation polarization P_s and remnant polarization P_r versus temperature τ were measured in different temperature regions. For each measurement frequency f, all hysteresis parameters were found to decrease linearly with temperature in the temperature range of the single rhombohedral (R) phase or tetragonal (T) phase, and the rate of decrease in the T phase was observed to be much larger than the corresponding rate in the R phase. In the temperature range near the R-T phase transition, the exponent α in the power law <A>∝f ^α for the R phase was found to be smaller than that for the T phase, and the magnitude of α depended strongly on temperature when the crystal was in the R-T coexisting phase state. Our experimental and theoretical results indicate that the difference in the activation energy and dipole moment in the R and T phases may lead to the observed discrepancy for the P-E and S-E hysteresis behaviour in different temperature regions.     

Physical Stability of Octenyl Succinate–Modified Polysaccharides and Whey Proteins for Potential Use as Bioactive Carriers in Food Systems

The high cost and potential toxicity of biodegradable polymers like poly(lactic‐co‐glycolic)acid (PLGA) has increased the interest in natural and modified biopolymers as bioactive carriers. This study characterized the physical stability (water sorption and state transition behavior) of selected starch and proteins: octenyl succinate–modified depolymerized waxy corn starch (DWxCn), waxy rice starch (DWxRc), phytoglycogen, whey protein concentrate (80%, WPC), whey protein isolate (WPI), and α‐lactalbumin (α‐L) to determine their potential as carriers of bioactive compounds under different environmental conditions. After enzyme modification and particle size characterization, glass transition temperature and moisture isotherms were used to characterize the systems. DWxCn and DWxRc had increased water sorption compared to native starch. The level of octenyl succinate anhydrate (OSA) modification (3% and 7%) did not reduce the water sorption of the DWxCn and phytoglycogen samples. The Guggenheim–Andersen–de Boer model indicated that native waxy corn had significantly (P < 0.05) higher water monolayer capacity followed by 3%‐OSA‐modified DWxCn, WPI, 3%‐OSA‐modified DWxRc, α‐L, and native phytoglycogen. WPC had significantly lower water monolayer capacity. All Tg values matched with the solid‐like appearance of the biopolymers. Native polysaccharides and whey proteins had higher glass transition temperature (Tg) values. On the other hand, depolymerized waxy starches at 7%‐OSA modification had a “melted” appearance when exposed to environments with high relative humidity (above 70%) after 10 days at 23 °C. The use of depolymerized and OSA‐modified polysaccharides blended with proteins created more stable blends of biopolymers. Hence, this biopolymer would be suitable for materials exposed to high humidity environments in food applications.     

A computer aided design method for car form and its application based on shape parameters

In the early design stage, automotive modeling should both meet the requirements of aesthetics and engineering. Therefore, a vehicle CAD (computer aided design) model that can be easily adjusted by feedbacks is necessary. Based on CE-Bézier surface, this paper presents a set of algorithms for parametric segmentation and fairing surface generation in a car model. This model is defined by a simplified automotive template and relevant control points, shape parameters and segmentation parameters, which can be modified to alter the car form efficiently. With this model and the corresponding adjustment method, more than fifty various vehicle models are established in this research according to different parameters. And two methods for calculating similarity index between car models are constructed, which are suitable for brand design trend analysis and modelling design decisionmaking.