Ni、Mo共掺杂对SnO2材料性能影响的仿真研究

针对AgSnO₂触头材料存在的不足,采用基于密度泛函理论的第一性原理对SnO₂、Ni单掺杂、Mo单掺杂以及Ni-Mo共掺杂SnO₂材料进行了电性能与力学性质的研究,计算了各体系的形成能、能带结构、态密度、弹性常数等各项参数。结果表明,掺杂后的材料可以稳定存在,且仍为直接带隙半导体材料。与未掺杂相比,掺杂后体系的能带结构带隙值减少,其中Ni-Mo共掺杂时的带隙值最小,载流子跃迁所需能量减少,极大地改善了SnO₂的电性能;由弹性常数计算了剪切模量、体积模量、硬度等参数,其中Ni-Mo共掺杂时的硬度大幅降低,韧性增强,有利于AgSnO₂触头材料后续加工成型,且其普适弹性各向异性指数最小,不易形成裂纹。综合各项因素,Ni-Mo共掺杂能够很好地改善SnO₂的性能,为触头材料的发展提供了理论指导。     

Insights into MWCNTs/polyimide nanocomposites: from synthesis to application as free-standing flexible electrodes in low-cost micro-supercapacitors

In the pursuit to enlarge the library of polyimide materials for energy applications, new polyimide/MWCNTs composite films have been developed by MWCNTs-assisted polycondensation reaction of a hydroxyl and triphenylmethane-containing diamine with benzophenone tetracarboxylic dianhydride targeting to highlight their electrical storage capability as flexible electrodes in micro-supercapacitors (mSCs). The Fourier-transform infrared spectroscopy, proton nuclear magnetic resonance, UV–vis, fluorescence, and Raman spectroscopies were used to demonstrate the evolution of interfacial interactions between MWCNTs and the precursors (diamine monomer and intermediate polyamidic acid) and polyimide matrix that proved to be the origin of MWCNTs homogeneous dispersion. Thus, composite films incorporating 1, 3, 5, and 10 w.t.% MWCNTs were obtained and thoroughly investigated with regard to their morphology, mechanical behavior, thermal stability, and electrical conductivity. The electrochemical performance of these composites was first analyzed in a classical three-electrode cell by cyclic voltammetry and galvanostatic charge-discharge in both aqueous and organic electrolyte systems. By far, the best electrical storage capacity was obtained with the composite polyimide film containing 10% MWCNTs that was further used as both active material and current collector in a flexible symmetric mSC realized by a straightforward and low-cost procedure. In the attempt to better exploit the advantages of this composite film, it was layered with a graphite-containing paint and tested as an electrode in a flexible mSC, which provided satisfactory results. To our knowledge, this is the first report on the electrical charge storage capability of a polyimide/MWCNTs free-standing film as a flexible electrode in mSCs, which do not require time- and resource-consuming processing steps.     

Shotgun reconstruction in the hypercube

Mossel and Ross raised the question of when a random coloring of a graph can be reconstructed from local information, namely, the colorings (with multiplicity) of balls of given radius. In this article, we are concerned with random 2-colorings of the vertices of the -dimensional hypercube, or equivalently random Boolean functions. In the worst case, balls of diameter are required to reconstruct. However, the situation for random colorings is dramatically different: we show that almost every 2-coloring can be reconstructed from the multiset of colorings of balls of radius 2. Furthermore, we show that for , almost every -coloring can be reconstructed from the multiset of colorings of 1-balls.     

新型BT-BMT-xBNT无铅高储能密度陶瓷研究

本文采用传统固相反应法,成功制备了新型无铅弛豫铁电陶瓷(1-x)[0.9BaTiO₃-0.1Bi(Mg_0.25Ta_0.5)O₃]-xBi_0.5Na_0.5TiO₃。结果表明,较高居里温度的Bi_0.5Na_0.5TiO₃的引入,使得材料体系中建立了更多的以Bi—O耦合为主的极性纳米区域,弥补了因Bi(Mg_0.25Ta_0.5)O₃的加入导致的宏观极化强度的减少,提高了材料的饱和极化强度,实现了较高储能密度的同时具有更好的温度稳定性。在245 kV/cm电场强度下,x=0.2样品的储能密度约为4.01 J/cm³,储能效率约为84.86%,同时该组分在20~170 ℃储能密度的变化率小于5%,储能效率的变化率小于6%,表现出优异的温度稳定性。     

Synthesis and cytotoxicity studies of new 1,2,4-thiadiazole derivatives and their zinc complexes

A new polyfunctional ligand of the thiadiazole family was synthesized. Cytotoxic properties with respect to leukemic cell lines, radiation stability, predicted permeability through the blood–brain barrier and cardiotoxicity of the new ligand and its precursor were determined. New zinc complexes with N-{2-[5-(3-chloro-4-methylphenylamino)-1,2,4-thiadiazol-3-yl]-1-methylethyl}-N-(2,2,6,6-tetramethylpiperidin-4-yl)-amine as the ligand have been obtained.     

Synergistic improvement of foam stability with SiO2 nanoparticles (SiO2-NPs) and different surfactants

Foam fluids are widely used in petroleum engineering, but long-standing foam stability problems have limited the effectiveness of their use. The study explores the synergistic effects and influencing factors of SiO₂ nanoparticles (SiO₂-NPs) with different wettability properties and three different surfactants. The paper investigates the foaming performance of different types of surfactants and analyzes and compares the stability of foam after adding hydrophilic and hydrophobic SiO₂-NPs from macroscopic as well as microscopic perspectives, and the effects of temperature and inorganic salts on the stability of mixed solutions. The experimental results show that: 1) hydrophilic nanoparticles can significantly enhance the foam stability of amphoteric surfactants, with a small increase in the foam stability of anionic and cationic surfactants; 2) The concentration of nanoparticles did not have a significant effect on the stability of the cationic surfactants and this conclusion was verified in the experimental results of the surface tension measured below;3) The cationic surfactants showed better temperature resistance at temperatures of 50–90 °C. Both amphoteric surfactant solutions with the addition of hydrophilic SiO₂-NPs or hydrophobic SiO₂-NPs significantly improved the temperature resistance of the foam at high temperatures. The anionic surfactant solution with hydrophobic SiO₂-NPs did not enhance the solution temperature resistance; 4) The surface tension of the surfactant solution gradually increases with increasing concentration of hydrophilic or hydrophobic SiO₂-NPs and then levels off; 5) the hydrophilic SiO₂-NPs had a significant effect on the salt tolerance of the anionic and amphoteric surfactant solutions. The salt tolerance of cationic surfactant solutions with hydrophobic SiO₂-NPs was better than that of surfactants with hydrophilic SiO₂-NPs.     

Porous inorganic filler Li4.7Ag1.63GeS4.8 in PEO electrolyte effectively inhibits Li dendrites for all-solid-state Li metal batteries

The newly created porous inorganic particles Li_4.7Ag_1.63GeS_4.8 as filler are added into poly (ethylene oxide) (PEO) with LiTFSI salt, which greatly improves the electrochemical stability of solid-state PEO-based electrolytes against Li metal in a working battery. Due to many pores and channels in the filler, Li dendrites would grow along these channels thereby effectively inhibiting their fast spread in PEO matrix and retarding the short circuit on account of the penetration of Li dendrite. The Li⁺ conductivity of this solid-state electrolyte membrane could be 1.36 × 10^-4 S/cm at 40 °C. The fabricated symmetrical Li metal cells could cycle above 550 h at 0.05 mA/cm² and corresponding LiFePO₄/Li all-solid-state cells have an excellent cycling stability of 160.65 mAh g^-1 specific capacity after 200 cycles with 99.93% columbic efficiency at 50 °C environment.