Lead-Free Halide Double Perovskite Cs2AgBiBr6 with Decreased Band Gap

Environmentally friendly halide double perovskites with improved stability are regarded as a promising alternative to lead halide perovskites. The benchmark double perovskite, Cs₂AgBiBr₆, shows attractive optical and electronic features, making it promising for high-efficiency optoelectronic devices. However, the large band gap limits its further applications, especially for photovoltaics. Herein, we develop a novel crystal-engineering strategy to significantly decrease the band gap by approximately 0.26 eV, reaching the smallest reported band gap of 1.72 eV for Cs₂AgBiBr₆ under ambient conditions. The band-gap narrowing is confirmed by both absorption and photoluminescence measurements. Our first-principles calculations indicate that enhanced Ag–Bi disorder has a large impact on the band structure and decreases the band gap, providing a possible explanation of the observed band-gap narrowing effect. This work provides new insights for achieving lead-free double perovskites with suitable band gaps for optoelectronic applications.     

Treatment of geometric singularities in implicit solvent models

Geometric singularities, such as cusps and self-intersecting surfaces, are major obstacles to the accuracy, convergence, and stability of the numerical solution of the Poisson-Boltzmann (PB) equation. In earlier work, an interface technique based PB solver was developed using the matched interface and boundary (MIB) method, which explicitly enforces the flux jump condition at the solvent-solute interfaces and leads to highly accurate biomolecular electrostatics in continuum electric environments. However, such a PB solver, denoted as MIBPB-I, cannot maintain the designed second order convergence whenever there are geometric singularities, such as cusps and self-intersecting surfaces. Moreover, the matrix of the MIBPB-I is not optimally symmetrical, resulting in the convergence difficulty. The present work presents a new interface method based PB solver, denoted as MIBPB-II, to address the aforementioned problems. The present MIBPB-II solver is systematical and robust in treating geometric singularities and delivers second order convergence for arbitrarily complex molecular surfaces of proteins. A new procedure is introduced to make the MIBPB-II matrix optimally symmetrical and diagonally dominant. The MIBPB-II solver is extensively validated by the molecular surfaces of few-atom systems and a set of 24 proteins. Converged electrostatic potentials and solvation free energies are obtained at a coarse grid spacing of 0.5 A and are considerably more accurate than those obtained by the PBEQ and the APBS at finer grid spacings.     

Determination of neurotransmitters in PC 12 cells by microchip electrophoresis with fluorescence detection

A sensitive fluorescence detection system with an Hg-lamp as the excitation source and a photon counter as the detector for microchip CE (MCE) has been developed. O-Phthaldialdehyde (OPA, lambda(ex) = 340 nm) was employed to label the catecholamine neurotransmitters such as dopamine (DA), norepinephrine (NE), and amino acid neurotransmitters including alanine (Ala), taurine (Tau), glycine (Gly), glutamic acid (Glu), and aspartic acid (Asp). The separation of seven derivatized neurotransmitters was successfully performed in MCE and the detection limits (S/N = 3) for DA, NE, Ala, Tau, Gly, Glu, and Asp were 0.85, 0.49, 0.23, 0.15, 0.13, 0.18, and 0.29 fmol, respectively. The system was then successfully applied for separation and determination of neurotransmitters in rat pheochromocytoma (PC 12) cells, and the average amounts of analyte per cell from a cell population were 2.5 fmol for DA, 3.3 fmol for Ala, 8.2 fmol for Tau, 4.0 fmol for Gly, and 1.9 fmol for Glu, respectively. By single-cell injection mode, electrophoresis separation and quantitative measurement of Glu in individual PC 12 cells was obtained. The average value of Glu per cell from single PC 12 cells analysis was found to be 3.5 +/- 3.1 fmol.     

HTR-PM中燃耗测量方法研究和测量系统原型研制

作为球床模块式反应堆中燃料元件循环的重要组成部分,燃耗测量系统必须对连续排出堆芯的燃料球进行非破坏性在线测量,以确定是作为乏燃料球退出循环,还是将其返回堆芯。137Cs的活度和燃耗值存在很好的单调对应关系,因此在高温气冷堆(HTR-PM)核电站示范工程中将利用高纯锗探测器测量燃料球中137Cs的活度,进而根据燃耗计算曲线确定其燃耗值。通过实验以及基于Geant4的蒙特卡罗全模拟,利用效率传递方法准确得到了系统刻度的修正因子。同时发展了快速自动的谱寻峰和峰面积分析程序用于双源实验和MCNP模拟的γ谱分析,结果表明,尽管有干扰峰的影响,该系统预计对137Cs的活度测量相对不确定度依然可以控制在3.0%以内。在以上工作基础上成功研制并测试了一套全尺寸的燃耗测量系统原型。     

某型导弹发射装置平衡机的改装设计

根据某试飞器发射装置改装方案,在对平衡机工作原理研究的基础上对某型导弹发射装置平衡机进行了改装设计;根据平衡机的设计原则,分析了平衡机的工作原理,计算了带弹和不带弹定向器的重量力矩,由此进行了平衡机的弹簧结构参数和平衡性能参数计算;通过对平衡力矩曲线和高低机负载曲线进行分析讨论,文章设计的方案中,平衡机的平衡力矩曲线与理想情况相符,切不平衡力矩曲线变化较为平缓,设计结果符合方案要求,且改装工作量小。     

EFFICIENT NUMERICAL ALGORITHMS FOR THREE-DIMENSIONAL FRACTIONAL PARTIAL DIFFERENTIAL EQUATIONS

This paper detailedly discusses the locally one-dimensional numerical methods for ef- ficiently solving the three-dimensional fractional partial differential equations, including fractional advection diffusion equation and Riesz fractional diffusion equation. The second order finite difference scheme is used to discretize the space fractional derivative and the Crank-Nicolson procedure to the time derivative. We theoretically prove and numerically verify that the presented numerical methods are unconditionally stable and second order convergent in both space and time directions. In particular, for the Riesz fractional dif- fusion equation, the idea of reducing the splitting error is used to further improve the algorithm, and the unconditional stability and convergency are also strictly proved and numerically verified for the improved scheme.     

Studies on lithium bis(oxalato)-borate/propylene carbonate-based electrolytes for Li-ion batteries

Lithium bis(oxalato)-borate (LiBOB) is a promising salt for Li-ion batteries owing to its various characteristics such as non-fluorine, non-toxicity, low cost, and safety. It has the unique merits such as the stability at high temperature and the film-forming characteristics in propylene carbonate (PC)-based electrolyte. In this work, the utilization of PC as the basal solvent and dimethyl carbonate, γ-butyrolactone and ethylene carbonate as co-solvents for LiBOB have been investigated. The results indicate that the co-solvent has conducive effects on the conductivities, viscosities, and battery performance. The conductivity and viscosity of 0.7 mol L⁻¹ LiBOB in PC+GBL+EC+DMC (1:1:1:1, v/v) are 6.22 mS cm⁻¹ and 3.74 mPa s, respectively, and it is very stable in 0–5 V range. The capacity of Li/LiFePO₄ battery is about 160 mAh g⁻¹ at 0.5 °C. Moreover, the battery has exhibited the excellent rate performance.     

Mean square exponential stability of stochastic neural networks with reaction–diffusion terms and delays

In this paper, some sufficient conditions ensuring mean square exponential stability of the equilibrium point of a class of stochastic neural networks with reaction–diffusion terms and time-varying delays are obtained. The conditions involving the effect of diffusion terms reduce the conservatism of the previous results. Finally, we give a numerical example to verify the effectiveness of our results.     

A europium(III) chelate as an efficient time-gated luminescent probe for nitric oxide

The first Eu(3+) chelate-based luminescent probe specific for nitric oxide (NO) has been designed and synthesized for highly sensitive and selective time-gated luminescence detection of NO. Based on the probe, a time-gated luminescence imaging technique was developed for imaging the endogenous NO production in living plant cells/tissues.