Steel rings as seismic fuses for enhancing ductility of cross braced frames

A new remedy is proposed in this study to increase the ductility of cross-braced frames to a level comparable with ductile moment frames.The suggested system consists of one or two concentric steel rings installed in the cross-braced bay vertically.The steel rings are designed such that they fail in bending sooner than failure of the braces in compression.Then the rings act as seismic fuses with multiple bending plastic hinges.Using nonlinear static analysis,it is shown that the proposed system can be designed to behave like cross-braced frames with regard to stiffness and strength,and like special moment frames with regard to ductility.Seismic design factors for the proposed system are recommended based on nonlinear pushover and cyclic analysis studies.

Fused thienobenzene-thienothiophene electron acceptors for organic solar cells

Small molecule ladder-type heteroarenes IHBT-2F is designed and synthesized with strong electrondonating and molecular packing properties, where the central unit, fused thienobenzene-thienothiphene (IHBT), is attached with the strong electron-deficient 2-(5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (2FIC) as the end group. The counterpart IDBT-2F with indancenodibenzothiophene (IDBT) mainchain is sythesized for comparison, in which thieno[3,2-b]thiophene (TT) core of IHBT is replaced by benzene core. Relative to benzene-core IDBT-2F, TT-core IHBT-2F shows a much higher highest occupied molecular orbital energy level (IHBT-2F:-5.46 eV;IDBT-2F:-5.72 eV) and significantly redshifted absorption, due to the π-donor capability of the sulfur atom, the larger π-conjugation and stronger intermolecular π-π stacking. The as-cast organic solar cells (OSCs) based on blends of PTB7-Th donor and IHBT-2F acceptor without additional treatments exhibit power conversion efficiencies (PCEs) as high as 8.74%, which is much higher than that of PTB7-Th:IDBT-2F (6.73%).

A novel energetic framework with the combination of 5,6-fused triazolo-triazine and nitropyrazole-tetrazole for energy-stability balanced explosive

In recent years,the introduction of fused rings own high density and low sensitivity has promoted the development of energetic materials.However,the development of energetic compounds containing fused and bridged rings by introducing multiple nitrogen heterocycles at different sites of fused rings is still difficult to progress,which seriously limits the emergence of advanced energetic compounds.In this study,a series of energetic materials choosing different nitrogen rich heterocycles at the vacancies of the fused ring,i.e.,neutral compound 5,6 and their ionic derivatives(compounds 7-12)were designed and synthesized.Compounds 5 and 6 were further confirmed by single crystal X-ray diffraction,while the crystal analysis and theoretical calculations were carried out to explore the relationship between crystal structure and physicochemical properties.All of the newly synthesized compounds(5-12)are insensitive to mechanical stimulation(IS>40 J;FS≥342 N)and they own the high detonation velocity(D:8322-9075 m/s).Notably,hydrazine salt 11 own the higher detonation velocity(9075 m/s)and powder density(1.83 g/cm^(3)),but exhibits lower sensitivity(IS>40 J)than the classical energetic compound RDX(8795 m/s,1.80 g/cm^(3),7.5 J).It is obvious that the combination of 5,6-fused triazolo-triazine and nitropyrazole-tetrazole may be a new energetic skeleton for synthesising the heterocyclic compounds with balanced energy-stability.

All-fibre micro-ring resonator based on tapered microfibre

In this paper, bendloss characteristics of an optical fibre are investigated in detail, and the results show that the resonator with a smaller ring radius, wider free spectrum range （FSR）, higher fineness （f） and quality-factor （Q） can be achieved by using microfibres. Based on the improved fused taper technique, a high-quality microfibre with 5 ttm radius has been fabricated, and an all-fibre micro-ring resonator with a radius of only 500μm is realized using self-coiling coupling method. The good-resonant characteristic makes the all-fibre device be expected to avoid bendloss and connection loss associated with planar waveguide integration.

基于定位校正指数的嘧啶类含能材料爆轰性能

为研究嘧啶类含能化合物的爆轰性能与其分子结构的构效关系,根据嘧啶类含能化合物分子中原子相互连接的空间特性,提出了一种新的分子结构指数——定位校正指数B;此外还计算了19个含能化合物分子的电拓扑态指数,并优化筛选出其中的E 13作为分子结构描述符,将E 13与定位校正指数B结合,与嘧啶类含能化合物的爆轰性能进行回归分析;将B和E 13这两种结构指数作为BP神经网络的输入变量,神经网络结构采用2-3-1的结构方式,构建了预测嘧啶类含能化合物爆轰性能好的神经网络法模型。结果表明,每个模型的总相关系数均超过0.99,达优级相关,计算得到的氧平衡、爆热、爆速和爆压的预测值与文献值的平均相对误差分别为1.59%、1.05%、0.37%和1.28%;如将指数扩展到与噁三唑稠环类含能材料分子、含氟唑类含能化合物分子的爆轰性能等进行分析预测,同样能得到令人满意的结果。说明嘧啶类含能材料分子的爆轰性能与定位校正指数、电拓扑态指数有良好的非线性关系。

富氮多环含能离子盐的合成和性能

以多氨基稠环化合物6,7-二氨基-3亚氨基-[1,2,4]三唑并[1,2,4]三唑连四唑(TATOT-T)为原料,经过高锰酸钾氧化偶联和高氯酸成盐等步骤,合成了一种偶氮桥联的富氮多环含能化合物2,2′-二四唑基-3,6-二氨基-7,7′-偶氮基-[1,2,4]三唑并[1,2,4]三唑高氯酸盐(2)。采用傅里叶红外光谱、核磁共振、元素分析、X-射线单晶衍射技术,以及差示扫描量热法(DSC)和热重分析(TG)对化合物2进行结构表征和热性能分析,结合高斯软件计算的生成焓,使用EXPLO5软件计算了其爆轰性能。结果表明,所得化合物2晶体属于单斜晶系,晶体密度为1.750 g·cm^(-3),每个晶胞中包含4个分子,起始热分解温度为232.6℃,理论爆速为8373 m∙s-1,爆压为29.05 GPa,撞击感度为40 J,摩擦感度为360 N,对外界机械刺激钝感,具有良好综合性能。

两种富氮稠环型1,2,5-噁二唑类含能盐的合成及性能

以5,6-二肼基-[1,2,5]噁二唑并[3,4-b]吡嗪(1)为原料合成了5,5′-(肼-1,2-二亚基亚胺)双(5,7-2H‑[1,2,5]噁二唑并[3,4-e][1,2,4]三唑并[4,3-a]吡嗪-8(4H)-亚胺)高氯酸盐(2)和5,5′-(二氮烯-1,2-二亚基)双([1,2,5]噁二唑并[3,4-e][1,2,4]三唑并[4,3-a]吡嗪-8(7H)-亚胺)硝酸盐(3)两种富氮含能盐。采用核磁共振(NMR)、傅里叶红外光谱(FT-IR)、元素分析(EA)、X-射线单晶衍射(XRD)等多种手段对含能离子盐2和3的结构进行了表征,利用差示扫描量热法(DSC)研究其热分解行为,运用BAM标准测试方法获得摩擦感度和撞击感度,同时基于等键反应方程与EXPLO5软件预测其爆轰性能。结果表明,化合物2和3的晶体均属于单斜晶系,分别属于Pn和P21/n空间群,二者的晶体结构中阳离子部分具有良好的平面性,晶体堆积图中观察到了大量氢键。化合物2和3的热分解温度分别为154℃和130℃,理论爆速分别为7722 m·s^(-1)和8008 m·s^(-1),理论爆压分别为26.3 GPa和28.4 GPa,摩擦感度均为360 N,撞击感度均大于40 J。化合物2和3在爆轰性能、摩擦感度、撞击感度性能上均优于传统炸药TNT。

机器学习辅助的[5,6]稠环含能化合物高通量设计

与经验和计算指导的研发模式相比,机器学习辅助的含能分子高通量虚拟筛选技术,在分子设计效率及构效关系定量分析方面都展现出明显优势。鉴于富氮稠环含能化合物较好的能量-稳定平衡特性,研究利用机器学习辅助的高通量虚拟技术对[5,6]富氮稠环类含能分子的化学空间进行了探索研究,基于[5,6]全碳骨架,通过组合枚举和芳香性筛选得到142689个[5,6]稠环类化合物,同时采用核岭回归算法建立并优化了6个含能分子性能预测模型(密度,分解温度,爆速,爆压,撞感和生成焓),分析了稠环上的氮氧原子以及分子上官能团对含能化合物性能的影响。结果发现,所生成稠环化合物的构效关系与含能化合物能量与稳定性相关性的一般规律相符,验证了模型的合理性。以爆速和分解温度作为能量和热稳定性的标准,研究进而筛选获得了5个综合性质较为突出的分子,利用DFT等量子化学计算的结果与本研究模型预测结果符合良好,进一步验证了预测模型的精度。

Modulating morphology via side-chain engineering of fused ring electron acceptors for high performance organic solar cells

In this work, four fused ring electron acceptors(FREAs), 2F-C5, 2F-C6, 2F-C8 and 2F-C10, are developed to investigate the effect of side-chain size on the molecular properties and photovoltaic performance of FREA systematically. The elongation of side-chains in the FREAs not only improves their solubility in the processing solvent, but also enhances their miscibility with the donor PBDB-T. It helps the FREA diffuse into the donor PBDB-T during film-formation, thus leading to the decrease in domain size and domain purity from PBDB-T:2F-C5 to PBDB-T:2F-C10 blend films in sequence. The smaller domain size affords more D/A interfaces to benefit exciton dissociation and inhibit monomolecular recombination. However, severe bimolecular recombination occurs when the domain purity decreases to a critical point. Due to the dual function of the increment of side-chain length, both short-circuit current density(J_(SC)) and fill factor(FF) of devices exhibit an evolution of first increasing then decreasing from 2F-C5, 2F-C6, 2F-C8 to 2F-C10 based OSCs. The PBDB-T:2F-C8 based OSCs get a fine balance in morphology with moderate domain size as well as high domain purity simultaneously for the least charge carrier recombination, thus achieving the highest power conversion efficiency of 12.28% with the best J_(SC)(21.27 mA cm^(-2)) and FF(71.96%).

耐热含能化合物合成研究进展

从分子设计、合成路线及性能评价等方面简要综述了近十年来报道的热分解温度高于300℃的耐热含能化合物。从分子骨架上看,这些耐热含能分子主要包括单环、稠杂环、联杂环类以及离子盐等。其中,稠杂环和联杂环类是当前耐热含能材料发展的基本特征和主要方向。对含能分子结构与性能的总结分析,构建大共轭和氢键体系是目前提高分子热稳定性的有效策略。合理设计和布局共轭稠杂环和联杂环类骨架,引入氢键系统以及进一步扩大共轭结构将有望实现超高温耐热含能分子构建。

Synthesis and Characterization of Planar Five-Ring-Fused Dithiophene-dione

A series of new organic semiconductors based on s-indaceno[1,2-b：5,6-b＇]dithiophene-4,9-dione was success fully synthesized and characterized. The electron withdrawing carbonyl group lowers the LUMO energy levels, leading to increased electronegativities, which is beneficial for high photo-stability in air. The n-alkyl substituted compounds, lc and ld, crystallize with the rigid coplanar systems packed into slipped face-to-face n-stacks. Inter- estingly, lc and ld also show liquid crystalline behaviors, which give highly ordered molecular packing over large area.

含芳香稠环或杂环的光致变色螺吡喃化合物的光谱性能及与DNA作用研究

研究 9种带有芳香稠环或杂环基团的光致变色螺吡喃化合物的光致变色性能和荧光性质 .通过紫外 -可见吸收光谱和荧光光谱对该类化合物与

一种新型稠合双环氮杂环丙烷衍生物开环反应研究

以醇为溶剂、微量的浓硫酸为催化剂、稠合双环氮杂环丙烷衍生物为底物,通过亲核取代反应将氮杂三环打开,合成了2个新的开环产物.用IR、^1H NMR、^13C NMR、EIMS、元素分析等手段对新化合物进行了结构表征.该方法操作简单,醇既是溶剂又是亲核试剂,产率较高（78%-83%）.

环稠卟啉合成的研究进展

利用卟啉大环的碳架组成及其连带成分进行各种环合反应是构建环稠卟啉分子的有效方法.基于这一合成策略,概述了近年来通过卟啉分子的结构修饰完成环稠卟啉合成的最新研究进展.

三种稠环硝胺化合物的爆炸性能估算及其硝化母体化合物的合成

以乙二醛、硝基胍为原料,经两步环化反应合成了含能稠环化合物6-硝亚氨基咪唑烷并[4,5-e]呋咱并[3,4-b]哌嗪(化合物4),并优化了其合成条件,总收率52.2%(文献值29.4%)。以乙二醛、尿素为原料,经两步环化反应合成了稠环化合物5-硝亚氨基咪唑烷并[4,5-d]咪唑烷酮(化合物5)。以乙二醛和1,1-二氨基-2,2-二硝基乙烯(FOX-7)为原料,通过两步环化反应得到了一种新型含能稠环化合物6-偕二硝基乙烯基咪唑烷并[4,5-e]呋咱并[3,4-b]哌嗪化合物(化合物6)。用IR、NMR、MS和元素分析对3种稠环和中间体的结构进行了表征。基于化合物4、5、6设计了3种新型稠环硝胺化合物的结构。用Gaussian 98程序和VLW方程计算了3种稠环的理化性能和爆轰性能。结果表明,3种稠环硝胺化合物的计算密度分别为2.03、2.08、2.07g/cm3,理论爆速分别为9 928、9 672、10 109m/s。

一种新型光学纯稠合双环氮杂环丙烷衍生物开环反应的研究

用醇作溶剂、微量的浓硫酸作催化剂,稠合双环氮杂环丙烷衍生物可发生区域选择性氮杂环开环反应.在该反应中,醇既是溶剂又是亲核试剂.所合成的新开环产物的结构都通过IR,1HNMR,13CNMR,EIMS和元素分析确定.

铑(Ⅰ)催化烯烃碳酰化反应机理:手性聚稠环过程的对映选择性

采用密度泛函理论方法研究了[Rh(R,R-DIOP)]+[DIOP=(1R,2R)-1,2-O-异丙叉-1,2-二醚氧基-1,2-双(二苯基磷基)乙烷]催化下苯并环丁酮手性聚稠环过程在气相、四氢乙呋喃(THF)及水中的反应机理.计算结果表明,在气相中反应容易进行,经TS2形成六元环的过程为决速步骤,但产物无明显的对映选择性.在THF中,S-和R-通道的C—C键活化能垒仅由79.5和69.3 kJ/mol提高到80.2和88.8 kJ/mol,未改变反应的实质;Rh与2个C原子的配位明显弱于气相,相对于催化剂和反应物自由能之和,S-和R-通道的反应总能垒分别提高到63.8和68.1 kJ/mol.对于S-通道,溶剂THF使经TS2的能垒升至112.0 kJ/mol,仍为整个过程的决速步骤;然而对R-通道,溶剂使经TS1形成五元环过程的能垒升至91.5 kJ/mol,但使经TS2的能垒由78.9 kJ/mol降至77.7 kJ/mol,IM1→TS1成为决速步骤.在以水为溶剂时,经TS1形成五元环的过程成为2个通道的决速步骤,其在S-和R-通道中的能垒分别为102.5和94.9 kJ/mol.因此,溶剂改变了反应的决速步骤及能垒.3种方法均预测R-通道为主反应路径,但THF能明显增加产物的对映选择性.采用自然键轨道(NBO)电荷分析了反应过程中电荷的变化.

几种稠环芳烃EL材料的量子化学研究

采用量子化学半经验方法ＡＭＩ对几种稠环芳烃电致发光材料（ＥＬ）的性质进行了理论研究．对９，１０－二苯基葱作了构象分析，找出了能量最低的构象．对各化合物优化后的构型作振动分析，均未出现虚频率．在此基础上，采用ＣＩＳ方法计算其电子光谱，并给出了４种化合物电子先谱的波长λ与ＣＩＳ组态数之间的关系．所有计算结果与实验值基本吻合．

碳氢稠环芳烃的电化学聚合及其聚合物的多功能性

综述了电化学聚合制备碳氢稠环芳烃聚合物的最新研究进展。讨论了电化学聚合机理以及碳氢稠环芳烃聚合物的结构表征途径。指出电化学聚合制备的碳氢稠环芳烃聚合物具有导电性、残炭性和荧光性,其中聚薁膜的电导率最高(2.2S/cm);而在四氢呋喃中不溶解的聚萘级分在900℃时具有最高的残留物含量(质量分数为85%)。所有碳氢稠环芳烃聚合物都是良好的蓝色荧光发射体,其中聚芘表现最为突出,它在四氢呋喃溶液中的荧光量子效率高达1.0,且能与硝基芳烃类物质作用而发生高效荧光淬灭,淬灭效率高达50%,远高于芘单体和其他应用于硝基芳烃类物质探测的聚合物。碳氢稠环芳烃聚合物在导电材料、耐高温材料和荧光传感探测材料等领域显示出广泛的应用前景。

一种新型基于硼-二吡咯亚甲基染料的高灵敏性、高选择性识别Na^+的荧光化学传感器

研究了3种新型的含稠合外环的硼-二吡咯亚甲基染料(BDP)的光谱和电化学性质.用荧光光谱滴定技术分别测试了在乙腈等强极性溶剂中两种中位为苯并冠醚亚单元取代的硼-二吡咯亚甲基染料对Na+离子和K+离子的响应能力.研究结果表明:在荧光团中含有吸电子酯基的BDP染料可望成为一种新型的具有高灵敏性和高选择性识别Na+离子的荧光化学传感器.