Kinetic energy density for orbital‐free density functional calculations by axiomatic approach

An axiomatic approach is herein used to determine the physically acceptable forms for general D‐dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one‐point KEDFs. By statistically training the KEDF forms on a model problem of noninteracting kinetic energy in 1D (six terms only), the mean relative accuracy for 1000 randomly generated potentials is found to be better than the standard KEDF by several orders of magnitudes. The accuracy improves with the number of occupied states and was found to be better than for a system with four occupied states. Furthermore, we show that free fitting of the coefficients associated with known KEDFs approaches the exactly analytic values. The presented approach can open a new route to search for physically acceptable kinetic energy density functionals and provide an essential step toward more accurate large‐scale orbital free density functional theory calculations.     

大体积进样–Ag柱除氯–离子色谱法测定水中溴酸盐

建立以大体积进样(250μL)–离子色谱测定水中溴酸盐(BrO_3~–)的方法。采用Ag柱离线去除样品中大量Cl~–以消除Cl~–干扰,同时保证痕量溴酸盐未沉淀,过滤后直接进样测定。BrO_3~–的质量浓度在2.0~25.0μg/L范围内与色谱峰面积呈良好的线性关系,线性相关系数r=0.999 2,方法检出限为0.8μg/L。自来水和矿泉水样品3浓度水平加标回收率为85.0%~101.0%,测定结果的相对标准偏差为3.6%~12.9%(n=6)。该方法样品处理简单,检出限低,准确度和精密度高,满足分析测试的要求。     

环空大挠度钻柱力学分析的动坐标迭代法及其简化应用

应用动坐标迭代法分析环空钻柱的边界待定问题与几何非线性受力变形问题。将摩擦引入平衡计算中，导出了三维分析模型。计算说明该方法和模型简便可靠，实际应用可以简化计算。     

Pentaatomic planar tetracoordinate silicon with 14 valence electrons: A large‐scale global search of (n + m = 4; q = 0, ±1, −2; X,Y = main group elements from H to Br)

Designing and characterizing the compounds with exotic structures and bonding that seemingly contrast the traditional chemical rules are a never‐ending goal. Although the silicon chemistry is dominated by the tetrahedral picture, many examples with the planar tetracoordinate‐Si skeletons have been discovered, among which simple species usually contain the 17/18 valence electrons. In this work, we report hitherto the most extensive structural search for the pentaatomic ptSi with 14 valence electrons, that is, (n + m = 4; q = 0, ±1, ?2; X, Y = main group elements from H to Br). For 129 studied systems, 50 systems have the ptSi structure as the local minimum. Promisingly, nine systems, that is, , HSiY₃ (Y = Al/Ga), Ca₃SiAl^?, Mg₄Si^2?, C₂LiSi, Si₃Y₂ (Y = Li/Na/K), each have the global minimum ptSi. The former six systems represent the first prediction. Interestingly, in HSiY₃ (Y = Al/Ga), the H‐atom is only bonded to the ptSi‐center via a localized 2c–2e σ bond. This sharply contradicts the known pentaatomic planar‐centered systems, in which the ligands are actively involved in the ligand–ligand bonding besides being bonded to the planar center. Therefore, we proposed here that to generalize the 14e‐ptSi, two strategies can be applied as (1) introducing the alkaline/alkaline‐earth elements and (2) breaking the peripheral bonding. In light of the very limited global ptSi examples, the presently designed six systems with 14e are expected to enrich the exotic ptSi chemistry and welcome future laboratory confirmation. © 2014 Wiley Periodicals, Inc.     

大尺寸大气压空气等离子体射流设备研究

本文提出了一种特殊的大尺寸大气压空气等离子体射流设备。该设备采用一种高分子耐高温涂料作为介质进行放电,通过气体渐扩通道,产生大尺寸空气等离子体射流,射流直径最宽处可以达到28mm,长度可以达到数十mm。本文对射流中的活性物质进行光谱测量,同时对射流宏观温度进行测量,指出该射流温度非常接近室温,可以用于温度敏感材料的表面处理等方面。     

Efficient One‐Pot Access to 2,9‐Dihydrothiopyrano[2,3‐b]indole Scaffolds Showing Large Stokes Shifts

A simple, mild and efficient one‐pot approach for the construction of 2‐aryl‐3‐nitro‐2,9‐dihydrothiopyrano[2,3‐b]indole derivatives has been realized in CH₂Cl₂ medium at ambient temperature via three‐component tandem reaction of N‐protected‐2‐chloro‐3‐formylindoles, sodium hydrosulfide and β‐substituted nitroolefins/δ‐substituted nitrodienes using DABCO (10 mol%) as an organocatalyst, followed by dehydration in the presence of activated molecular sieves (4 Å). The significant advantages of this protocol are simple operation, shorter reaction time, high atom economy, good to high yields (73% –89%) and wider substrate scope. In addition, all the synthesized compounds have shown the large positive Stokes shift values (5632–6081 cm^?1).     

金属板条在圆柱形模中弯曲成形的大变形有限元分析

本文采用大变形弹塑性有限元法对金属板条在柱形模中的压弯成形过程进行了数值模拟,并与实验进行了比较。首先给出了纠正的拉格朗日有限元公式和基于弹塑性乘法分解的超弹性塑性本构关系。对接触摩擦问题的处理采用了罚函数法。通过对数值结果的分析得出了一些对弯曲工艺的设计有指导价值的结论。     

柱面扁壳的非线性数值分析

本文研究了柱面扁壳在均布荷载作用下的大变形弯曲问题。首先导出了位移型非线性控制微分方程,然后结合两种边界情况(简支与固定)给出了用正交配点法进行解算的详细公式。     

真实情境推动下的大单元教学设计与实践*——以“过碳酸钠专题复习”为例

以“过碳酸钠专题复习”的大单元教学为例,从情境选择、内容确定、单元目标、活动设计等方面阐述中考复习阶段通过“单元设计”教学中情境化的教学设计、多样化的教学方式与科学化的教学评价,高效践行立德树人的素质教育以及学以致用、知行合一的真实学习。     

Three-dimensional numerical simulation of a vortex ring impacting a bump

A vortex ring impinging on a three-dimensional bump is studied using large eddy simulation for a Reynolds number Re = 4 × 10⁴ based on the initial translation speed and diameter of the vortex ring. The effects of bump height on the vortical flow phenomena and the underlying physical mechanisms are investigated. Based on the analysis of the evolution of vortical structures, two typical kinds of vortical structures, i.e., the wrapping vortices and the hair-pin vortices, are identified and play an important role in the flow state evolution. The circulation of the primary vortex ring reasonably elucidates some typical phases of flow evolution. Furthermore, the mechanism of flow transition from laminar to turbulent state has been revealed based on analysis of turbulent kinetic energy.