A Theoretical study on the charge and discharge states of Na-ion battery cathode material,Na1+xFePO4F

Na₂FePO₄F is a promising cathode material for a Na-ion battery because of its high electronic capacity and good cycle performance. In this work, first principle calculations combined with cluster expansion and the Monte Carlo method have been applied to analyze the charge and discharge processes of Na₂FePO₄F by examining the voltage curve and the phase diagram. As a result of the density functional theory calculation and experimental verification with structural analysis, we found that the most stable structure of Na_1.5FePO₄F has the P2₁/b11 space group, which has not been reported to date. The estimated voltage curve has two clear plateaus caused by the two-phase structure composed of P2₁/b11 Na_1.5FePO₄F and Pbcn Na₂FePO₄F or Na₁FePO₄F and separated along the c-axis direction. The phase diagram shows the stability of the phase-separated structure. Considering that Na₂FePO₄F has diffusion paths in the a- and c-axis directions, Na₂FePO₄F has both innerphase and interphase diffusion paths. We suggest that the stable two-phase structure and the diffusion paths to both the innerphase and interphases are a key for the very clear plateau. We challenge to simulate a nonequilibrium state at high rate discharge with high temperature by introducing a coordinate-dependent chemical potential. The simulation shows agreement with the experimental discharge curve on the disappearance of the two plateaus. © 2018 Wiley Periodicals, Inc.     

Ferroelectric Coordination Polymers Self‐Assembled from Mesogenic Zinc(II) Porphyrin and Dipolar Bridging Ligands

A new class of ferroelectric coordination‐based polymers has been developed by the self‐assembly of lipophilic zinc porphyrin ( ZnP ) and ditopic bridging ligands. The ligands contain dipolar benzothiadiazole or fluorobenzene units, which are axially coordinated to ZnP with the dipole moments oriented perpendicular to the coordination axes. The coordination‐based polymers show ferroelectric characteristics in the liquid crystalline state, as revealed by distinctive hysteresis in the polarization–electric field (P–E) loops and inversion current peaks in current–voltage (I–V) loops. The observed ferroelectric properties are explainable by flip–flop rotation of the dipolar axle ligands induced by the applied electric field, as demonstrated by the positive‐up–negative‐down (PUND) measurements. The present system provides a new operating principle in supramolecular ferroelectrics.     

Crosslinking network of bio‐based bis‐functional epoxides derived from trans‐limonene oxide

The thiol‐ene reaction between trans‐limonene oxide (trans‐LO) and ethane‐1,2‐dithiol in the presence of triethylborane affords a bio‐based bis‐functional epoxide (bis‐trans‐LO). The crosslinking reaction of bis‐trans‐LO with branched polyethyleneimine (BPEI; M_n = 600; BPEI₆₀₀) at a feed ratio of bis‐trans‐LO/BPEI₆₀₀ = 57/43 (wt/wt) yields the corresponding network polymer with T_d10 (10% thermal decomposition temperature) of 304.7 °C in 98% yield. In contrast, negligible amounts of network polymer are obtained by the reaction of bis‐LO (bis‐functional epoxide derived from cis and trans‐LO) and BPEI₆₀₀ regardless of the feed ratio. The mechanical strengths as measured by direct tensile tests of the network polymers derived from bis‐trans‐LO and BPEI_600,1800 (M_n = 600 and 1800) were approximately 16 and 11 times higher than that of bis‐LO and BPEI₁₈₀₀, respectively. The tensile shear strengths of the metal‐to‐metal adhesive bonds induced by bis‐trans‐LO and BPEI_600,1800 were 9.5 and 14.1 MPa, respectively. DMA revealed that the storage modulus of the network polymer derived from bis‐trans‐LO and BPEI₁₈₀₀ in the rubber region was higher than that of the material prepared from bis‐LO and BPEI₁₈₀₀, indicating higher crosslink density of the bis‐trans‐LO/BPEI₁₈₀₀ system. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2019 , 57, 2466–2473     

Separation and purification of 99mTc from 99Mo produced by electron linear accelerator

The medical radionuclide ⁹⁹Mo was produced by the ¹⁰⁰Mo(γ,n) reaction using bremsstrahlung photons generated by an electron linear accelerator. The amount of ⁹⁹Mo produced was compared to that predicted by calculation using the particles and heavy ion transport code system. From the ⁹⁹Mo produced, highly pure ^99mTc was separated using the so-called technetium master milker, and the chemical yield of ^99mTc was 83–99 %. The installation of a new complex using this method and the electron linear accelerator with the preferable specification was suggested, and a possibility to supply the demand of ^99mTc was discussed and shown.

     

Application of ZnO nanoparticles to enhance the antimicrobial activity and ultraviolet protective property of bamboo pulp fabric

Hyperbranched polymer HSDA was synthesized from methyl acrylate, tetraethylenepentamine, and dodecanoic acid by melt polycondensation. ZnO nanoparticle colloidal solution was prepared in one step by mixing Zn(NO₃)₂ and HSDA aqueous solution under hydrothermal condition. The results of transmission electron microscopy and ultraviolet–visible (UV–Vis) spectroscopy indicated that ZnO nanoparticles were formed in colloidal solution. Bamboo pulp fabric was treated with ZnO nanoparticle colloidal solution by an impregnation method to provide the bamboo pulp fabric with antibacterial and UV protective properties. The whiteness, antibacterial activity, UV protective property, and washing durability of the ZnO nanoparticle-treated fabrics were determined. The results indicated that the bamboo pulp fabric treated with ZnO nanoparticles showed good UV protective properties and its ultraviolet protection factor (UPF) can reach 90.38. The UPF value of treated fabric drops to 70.42 after washing for 20 times, but it retains good UV protective properties. The ZnO nanoparticle-treated fabric showed 99.91 % bacterial reduction of Staphylococcus aureus and 99.97 % bacterial reduction of Escherichia coli. The fabric retained over 98.93 % reduction level even after being exposed to 20 consecutive home-laundering conditions. In addition, the results of scanning electron microscopy and X-ray spectroscopy confirmed that ZnO nanoparticles were fixed and well dispersed on bamboo pulp fabric.     

Properties of the πh 9/2 ⊗ νi 13/2 band in odd-odd 188Au

A new rotational band has been identified and assigned to ¹⁸⁸Au for the first time using the ¹⁷³Yb(¹⁹F,4nγ) reaction at the beam energies of 86 and 90 MeV. This band is proposed to be built on the πh _9/2 ⊗ νi _13/2 configuration by comparing the band properties with known bands in neighboring nuclei. The prolate-to-oblate shape transition through triaxial shape has been proposed to occur around ¹⁸⁸Au for the ηh _9/2 ⊗ νi _13/2 bands in odd-odd Au isotopes on the basis of total Routhian surface (TRS) calculations.

     

Influence of ordering change on the optical and thermal properties of inflation polyethylene films

Changes of thermal diffusivity inside femtosecond laser-structured volumes as small as few percent were reliably determined (with standard deviation less than 1%) with miniaturized sensors. An increase of thermal diffusivity of a crystalline high-density polyethylene (HDPE) inflation films by 10-20% from the measured (1.16 ± 0.01) × 10⁻⁷ m² s⁻¹ value in regions not structured by femtosecond laser pulses is considerably larger than that of non-crystalline polymers, 0-3%. The origin of the change of thermal diffusivity are interplay between the laser induced disordering, voids’ formation, compaction, and changes in molecular orientation. It is shown that laser structuring can be used to modify thermal and optical properties. The birefringence and infrared spectroscopy with thermal imaging of CH₂ vibrations are confirming inter-relation between structural, optical, and thermal properties of the laser-structured crystalline HDPE inflation films. Birefringence modulation as high as Δn ∼ ± 1 × 10⁻³ is achieved with grating structures.