MECHANICAL ANALYSIS OF TOROFLUX

流动环是一款魔术玩具,具有丰富的力学行为。制作流动环时应用了预应力储存技术,使得环内部储存了弹性弯曲变形能。一经外界扰动,流动环会迅速张开,进入一种新的稳定平衡状态;若给张开的流体环输入某种形式的能量,环会合拢,恢复原有的稳定平衡状态。本文从能量的角度对流动环张开与合拢等现象进行力学分析。     

Elucidating the Nature of the External Acid Sites of ZSM-5 Zeolites Using NMR Probe Molecules

The identification of acid and nonacid species at the external surface of zeolites remains a major challenge, in contrast to the extensively-studied internal acid sites. Here, it is shown that the synthesis of zeolite ZSM-5 samples with distinct particle sizes, combined with solid-state NMR and computational studies of trimethylphosphine oxide (TMPO) adsorption, provides insight into the chemical species on the external surface of the zeolite crystals. ¹H–³¹P HETCOR NMR spectra of TMPO-loaded zeolites exhibit a broad correlation peak at δ_P ∼35–55 ppm and δ_H ∼5–12 ppm assigned to external SiOH species. Pore-mouth Brønsted acid sites exhibit ³¹P and ¹H NMR resonances and adsorption energies close to those reported for internal acid sites interacting with TMPO. The presence of an external tricoordinate Al-Lewis site interacting strongly with TMPO is suggested, resulting in ³¹P resonances that overlap with the peaks usually ascribed to the interaction of TMPO with Brønsted sites.     

量子垒生长速率对InGaN基绿光LED性能的影响

利用MOCVD技术在图形化Si(111)衬底上生长了InGaN/GaN绿光LED外延材料。在GaN量子垒的生长过程中,保持NH3流量不变,通过调节三乙基镓(TEGa)源的流量来改变垒生长速率,研究了量子垒生长速率对LED性能的影响。使用二次离子质谱仪(SIMS)和荧光显微镜(FLM)分别对量子阱的阱垒界面及晶体质量进行了表征,使用电致发光测试系统对LED光电性能进行了表征。实验结果表明,垒慢速生长,在整个测试电流密度范围内,外量子效率(EQE)明显提升。我们认为,小电流密度下,EQE的提升归结为量子阱晶体质量的改善;而大电流密度下,EQE的提升则归结为阱垒界面陡峭程度的提升。     

CN-Modified Imidazopyridine as a New Electron Accepting Unit of Thermally Activated Delayed Fluorescent Emitters

Two efficient thermally activated delayed fluorescent (TADF) emitters were developed by utilizing CN-modified imidazopyridine as an acceptor unit. The CN-modified imidazopyridine acceptor was combined with either an acridine donor or a phenoxazine donor through a phenyl linker to produce two TADF emitters, Ac-CNImPy and PXZ-CNImPy. The acridine-based Ac-CNImPy emitter exhibited sky-blue emission with a CIE coordinate of (0.18, 0.38), whereas the phenoxazine-donor-based PXZ-CNImPy showed greenish-yellow emission with a CIE coordinate of (0.32, 0.58). A high photoluminescence quantum yield of 80 % was observed for the PXZ-CNImPy emitter compared with 40 % for the Ac-CNImPy emitter. Organic light-emitting diodes based on the PXZ-CNImPy emitter demonstrated high external quantum efficiency of 17.0 %. Hence, the CN-modified imidazopyridine unit can be considered as a useful electron acceptor for the future design of highly efficient TADF emitters.     

Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides

An implicit account of the solvent effect can be carried out using traditional static quantum chemistry calculations by applying an external electric field to the studied molecular system. This approach allows one to distinguish between the effects of the macroscopic reaction field of the solvent and specific solute–solvent interactions. In this study, we report on the dependence of the simulation results on the use of the polarizable continuum approximation and on the importance of the solvent effect in nonpolar solvents. The latter was demonstrated using experimental data on tautomeric equilibria between the pyridone and hydroxypyridine forms of 2,6-di-tert-butyl-4-hydroxy-pyridine in cyclohexane and chloroform.     

1,3,5-Triaza-7-Phosphaadamantane (PTA) as a 31P NMR Probe for Organometallic Transition Metal Complexes in Solution

Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its ³¹P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this ³¹P chemical shift. This approach has been tested on a variety of the metals of groups 8–12 and molecular structures. General recommendations for appropriate basis sets are reported.     

刚棒线团分子的自组装研究进展

超分子化学领域的自组装研究是近年来研究的热点,对这种由一种或多种结构单元自发聚集而成具有一定尺寸和结构的过程研究已经取得了重大进展。以亲水基团和亲脂基团为主要构成单元的两亲性分子在自组装领域中的表现优异于其他分子,其亲水的刚性棒状基团和疏水的柔性线团基团通过不同方法共同构成了各种类型的刚柔两亲性分子,而在水溶液中自组装而成不同结构与性能的聚集体又与两亲性分子的结构密切相关。目前,已报道的调控超分子自组装的方法大致可以分为两类,即外部刺激法和自身修复法,本文亦从这两个方面总结了近年来刚棒-线团分子自组装的研究进展。     

非均匀外磁场下海森堡自旋链的热纠缠

研究了两量子比特海森堡XXX自旋链处于x方向的非均匀磁场时系统的纠缠特性,并用负度N来度量.得到N的解析表达式,并在此基础上进行数值计算.仔细讨论了均匀磁场B、非均匀磁场b、温度T和自旋耦合系数J对纠缠度N的影响.结果表明:N会随着■和T的增大而减小,但会随着J的增大而增大.同时,增大的J和b还会使临界磁场■和临界温度T_th变大,从而使系统中热纠缠存在的磁场范围和温度范围都变大.这一点在较大磁场和较高温度下需要纠缠具有实际意义.由此,我们可以通过调节B、b、T和J来控制热纠缠,这对固态系统中通过构建和选择参数调整系统的纠缠度具有一定的作用和意义.     

Equivalence Theorems on the Propagation of Small-Amplitude Waves in Prestressed Linearly Elastic Materials with Internal Constraints

By extending the procedure of linearization for constrained elastic materials in the papers by Marlow and Chadwick et al., we set up a linearized theory of constrained materials with initial stress (not necessarily based on a nonlinear theory). The conditions of propagation are characterized for small-displacement waves that may be either of discontinuity type of any given order or, in the homogeneous case, plane progressive. We see that, just as in the unconstrained case, the laws of propagation of discontinuity waves are the same as those of progressive waves. Waves are classified as mixed, kinematic, or ghost. Then we prove that the analogues of Truesdell"s two equivalence theorems on wave propagation in finite elasticity hold for each type of wave. This revised version was published online in August 2006 with corrections to the Cover Date.     

预应力钢梁体外索的张力增量分析

将预应力钢梁看作梁与索的组合结构,充分考虑了二者之间的相互作用．利用变分原理推导出在外荷载作用下,体外索张力增量的计算公式,并通过预应力钢梁模型试验对计算结果进行了验证．