Theoretical kinetic study on the decomposition of 1,5‐diaminotetrazole

1,5‐Daminotetrazole (DAT) is of much interest because of the practical significance and the diversity of characteristics. The study on the decomposition pathway and the kinetics of DAT has been performed based on the quantum chemistry theory. The minimum energy path (MEP) calculation has shown that NH₂N₃ and NH₂CN are the initially detected products of DAT. And the structures of reactant, products and transition state were optimized with MP2 methods using 6‐311G** basis sets, and the energies were refined using CCSD(T)/6‐311G** levels of theory. The calculated rate constants were obtained using the conventional transition‐state theory (TST) and the canonical variational transition‐state theory (CVT) methods. The calculation results indicated that the energy barrier of decomposition reaction is 47.98 kcal mol^?1 and the variational effect is small. In addition, the rate constants and the Arrhenius experience formula of DAT decomposition have been obtained between 200 and 2500 K temperature regions. The fitted three‐parameter expressions calculated using the TST and CVT methods are (TST) and (CVT). This work may provide the theoretical support for further experimental synthesis and testing. Copyright © 2015 John Wiley & Sons, Ltd.     

Synthesis,chiroptical properties of a helical polyacetylene derivative carrying urea moieties

A novel phenylacetylene derivative containing urea groups was synthesized and polymerized with a Rh catalyst to give the corresponding polymer, poly（1） with moderate number-average molecular weights. The poly（1） was soluble in toluene, CHCI3, CH2C12, THF, DMF, and DMSO, but insoluble in hexane, diethyl ether and MeOH. The specific rotation and circular dichroism （CD） spectroscopic studies revealed that poly（1） took predominantly one-handed helical structures. The presence of intramolecular hydrogen bonding was confirmed by liquid-state IR spectroscopy. The helicity of poly（1） could be tuned by temperature and anion. The helical conformation of the polymer was stable against Br but susceptible to F.     

Unraveling the reactivity of a cationic iminoborane: avenues to unusual boron cations

A cationic terminal iminoborane [Mes*N B ← IPr₂Me₂][AlBr₄] (3⁺[AlBr₄]⁻) (Mes* = 2,4,6-tri-tert-butylphenyl and IPr₂Me₂ = 1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene) has been synthesized and characterized. The employment of an aryl group and N-heterocyclic carbene (NHC) ligand enables 3⁺[AlBr₄]⁻ to exhibit both B-centered Lewis acidity and BN multiple bond reactivities, thus allowing for the construction of tri-coordinate boron cations 5⁺–12⁺. More importantly, initial reactions involving coordination, addition, and [2 + 3] cycloadditions have been observed for the cationic iminoborane, demonstrating the potential to build numerous organoboron species via several synthetic routes.

An NHC-stabilized aryliminoboryl cation exhibits both boron-centered Lewis acidity and multiple bond reactivity and could be utilized as an effective synthon for unusual cationic boron species.     

On the New Shear Constraint for Plane-Stress Orthotropic Plasticity Modeling of Sheet Metals

Experimental Mechanics - A shear constraint was very recently proposed by Abedini et al. (Int. J. Solids and Structures 151: 118–134 2018) to evaluate and calibrate advanced non-quadratic...     

一种超导重力仪磁悬浮力的等效计算

为实现超导重力仪磁悬浮力的精确计算,以GWR型超导重力仪为模型基础,采用有限元的思想,将超导球表面电流理想化为多个等高共轴电流环,计算出各个电流环与超导线圈的作用力,求和得到线圈与超导球间的磁悬浮力。利用MATLAB完成计算程序实现,通过改变下线圈电流和上、下线圈电流比,获得满足一定条件的磁悬浮力及其梯度。选取合适的模型参数,计算出线圈对质量为m=4.069 g超导球的磁悬浮力大小为:Ftotal=3.988×10^-2N,磁悬浮力梯度为:-9.699×10^-3N/m,此时悬浮力梯度合适,满足系统稳定性和灵敏度的要求。     

羟基对界面水分子的扰动与其对非离子型氢氟烃杂化表面活性剂聚集行为的改变

本文合成并比较了具有和不具有羟基的两种非离子型氢氟烃杂化表面活性剂,它们均表现出良好的热稳定性和优异的表面活性. 实验观察到羟基对改变其溶液的表面张力和所形成胶束的形态具有较大的影响. 该作用可归因于烷烃基团从空气/水表面上方到其下方的重排以及由羟基诱导的界面水结构的扰动. 本工作提供了一种通过修改界面处的取向结构来弱化碳氢链和碳氟链之间的不混溶性,从而利于设计具有不同界面性质表面活性剂的策略.     

VEGA: visual comparison of phylogenetic trees for evolutionary genome analysis (ChinaVis 2019)

In the field of evolutionary genome analysis, biologists seek to identify important genes or chromosome regions by comparing phylogenetic trees and analyzing the mutation at which locus might affect phenotypic traits. Unfortunately, the tree comparison and accompanying analysis are often performed manually. In this paper, we characterize the workflow of evolutionary genome analysis and present a task analysis for the fundamental questions asked by biologists during the analysis procedure. We propose two algorithms to enable quantitative tree comparison. One is to measure the differences between corresponding leaf nodes on two trees, and the other is to compute the classification inconsistency of each leaf node by comparing tree structure with a given biological classification. Configuring with the obtained difference and inconsistency, we present a visual analysis system, visual comparison of phylogenetic trees for evolutionary genome analysis, which not only enables biologists to intuitively explore trees but also identify locus which affects their traits by comparing SNP variants of selected leaf nodes. We conclude with case studies from two biologists who used our system to augment their previous manual analysis workflow and demonstrate that our system can reveal more insight.     

Terahertz wave emission from water lines

To make further understanding of terahertz(THz)wave generation from liquid water,we study THz wave emission from water lines of different diameters.The water line with a smaller diameter generates a stronger THz electric field for the diameters from 0.2 mm to 0.5 mm.The THz electric field strength and polarity change with the relative position between the incident laser and water line.Moreover,the THz energy has an optimal radiation angle of about 60°.A two-dimensional dipole array model is introduced to illustrate the phenomenon.Our observations contribute to optimizing the scheme of the liquid THz source.     

Transferring entangled states of photonic cat-state qubits in circuit QED

We propose a method for transferring quantum entangled states of two photonic cat-state qubits(cqubits)from two microwave cavities to the other two microwave cavities.This proposal is realized by using four microwave cavities coupled to a superconducting flux qutrit.Because of using four cavities with different frequencies,the inter-cavity crosstalk is significantly reduced.Since only one coupler qutrit is used,the circuit resource is minimized.The entanglement transfer is completed with a singlestep operation only,thus this proposal is quite simple.The third energy level of the coupler qutrit is not populated during the state transfer,therefore decoherence from the higher energy level is greatly suppressed.Our numerical simulations show that high-fidelity transfer of two-cqubit entangled states from two transmission line resonators to the other two transmission line resonators is feasible with current circuit QED technology.This proposal is universal and can be applied to accomplish the same task in a wide range of physical systems,such as four microwave or optical cavities,which are coupled to a natural or artificial three-level atom.     

面向变厚度柔性轧制工艺的帽型梁横向冲击吸能优化设计

作为汽车主要吸能构件的帽型梁的吸能提升设计是备受关注的问题.研究表明,通过优化薄壁结构的厚度可有效提升吸能性能,但复杂的厚度分布造成制造困难.针对可实现厚度调控的工艺,发展易制造的结构设计方法极为必要.本文基于变厚度柔性轧制工艺(variable gauge rolling, VGR)可实现厚度调控的特点,发展建立帽型梁横向冲击吸能优化设计方法.基于变厚度柔性轧制工艺生产的柔性轧制板(tailor rolled blanks, TRB)的特点,将受横向冲击的帽型薄壁梁设计成沿轴线分段变厚度、分段间设梯度过渡段的结构形式,通过调整各段厚度、分段位置和过渡层梯度变化规律,实现性能的优化.以应变能密度分布均匀为优化准则、基于混合元胞自动机(hybird cellular automata, HCA)方法构建优化模型和求解方法,并在迭代过程中施加满足轧制约束的过滤函数,使结构满足轧制工艺要求.其中,轧制约束的过滤函数由粒子群算法自动寻找.基于本文方法,具体设计了柔性轧制帽型梁横向冲击吸能最优的分段位置、各段厚度及过渡段厚度的梯度过渡方式,设计结果验证了方法的有效性.