Modified gelatin with quaternary ammonium salts containing epoxide groups

An EPDDMAC-GE polymer （hydrophilic molecule） has been synthesized based on epoxypropyl dodecyl dimethyl ammonium chloride （EPDDMAC） and gelatin. A DEEPSAC-GE polymer （hydrophobic molecule） has been synthesized based on diethyl-2,3-epoxypropyl-[3-methyldimethoxyl] silpropyl ammonium chloride （DEEPSAC） and gelatin. Compared with initial gelatin, the gelatin modified with quaternary ammonium salts containing epoxide groups exhibits stronger antibacterial activity.     

Cr2O3催化合成气转化至甲醇的微观动力学研究

Cr₂O₃是双功能催化合成气转化的重要氧化物组分,其可将合成气转化为重要的中间物种甲醇. 结合密度泛函理论计算和微观动力学模拟,本文系统研究了干净Cr₂O₃(001)和(012)表面,以及氢覆盖或含有氧空位的还原(012)表面的结构及催化合成气转化至甲醇的活性. 本文探讨了合成气转化为甲醇的分步或协同反应路径,并确定CO或CHO氢化是决速步骤. 微观动力学分析表明,Cr₂O₃(001)表面难以催化合成气转化为甲醇,在673 K 时,两个还原性(012)表面的反应速率(25∽28 s^-1)比干净的(012)表面(4.3 s^-1)高出约五倍. 计算结果表明了Cr₂O₃表面还原性对催化活性的重要性,或许可以为双功能催化体系中氧化物组分的设计提供参考.     

基于超辐射机理产生X波段高功率亚纳秒脉冲研究

设计了一种基于超辐射机理的X波段相对论返波管结构, 利用全电磁2.5维粒子模拟程序对返波管中的超辐射机理进行了粒子模拟研究. 模拟表明: 在束430kV、束流4kA, 脉宽3.1ns的电子束驱动下,实现了峰值功率1.5GW、频率10GHz、脉宽500ps的亚纳秒微波脉冲输出, 峰值功率转换效率达到87.2%;在超辐射机理作用下, 微波峰值功率与电子束脉宽在一定的范围内成平方关系.     

Insights into Syngas to Methanol Conversion on Cr2O3 Oxide from First-Principles-based Microkinetic Simulations

Cr\begin{document}$ _2 $\end{document}O\begin{document}$ _3 $\end{document} has been recognized as a key oxide component in bifunctional catalysts to produce bridging intermediate, e.g., methanol, from syngas. By combining density functional theory calculations and microkinetic modeling, we computationally studied the surface structures and catalytic activities of bare Cr\begin{document}$ _2 $\end{document}O\begin{document}$ _3 $\end{document} (001) and (012) surfaces, and two reduced (012) surfaces covered with dissociative hydrogens or oxygen vacancies. The reduction of (001) surface is much more difficult than that of (012) surface. The stepwise or the concerted reaction pathways were explored for the syngas to methanol conversion, and the hydrogenation of CO or CHO is identified as rate-determining step. Microkinetic modeling reveals that (001) surface is inactive for the reaction, and the rates of both reduced (012) surfaces (25-28 s\begin{document}$ ^{-1} $\end{document}) are about five times higher than bare (012) surface (4.3 s\begin{document}$ ^{-1} $\end{document}) at 673 K. These theoretical results highlight the importance of surface reducibility on the reaction and may provide some implications on the design of individual component in bifunctional catalysis.     

A cascade thermal isomerisation of cyclobutane di-(carbomethoxy) Δ2-1,2,3-triazolines with intramolecular 1,3-dipolar cycloreversion as the key step

Unprecedented thermal isomerisation of the strained Δ²-1,2,3-triazolines led to the formation of products possessing a novel 1,2,7-triaza-[3.3.0]octa-2-ene ring system incorporated in a norbornane framework. Experimental evidence and quantum chemical calculations have been used to support a postulated reaction mechanism involving as the first step, a rare example of intramolecular 1,3-dipolar cycloreversion. Subsequently, several steps involving 1,3-dipolar ring closure, hydrogen shifts and an intramolecular addition are postulated leading to the observed product of this deep-seated isomerisation. The influence of changing substituents on the product outcome of this novel reaction cascade was also studied.     

DFT Study on the Antioxidant Activity of a Modeled p-Terphenyl Derivative

Relationships between the structure characteristics of natural p-terphenyl com- pounds isolated from three edible mushrooms (Thelephora ganbajun, Thelephora aeronautical, and Boletopsis grisea) indigenous to China and their mechanism of antioxidant activity were studied. Geometry structures of terphenyl molecule and four corresponding radicals, bond dissociation energy (BDE), frontier orbitals (HOMO and LUMO) and single electron density were calculated using DFT methods (B3LYP/6-311G**). The computational results which are consistent with the experimental data well show that terphenyl molecule scavenges DPPH radical by hydrogen abstract mechanism and the high antioxidant activity depends on the substitution position of hydroxyls. Two active 7-, 8-hydroxyls facilitate the hydrogen abstraction due to the intramolecular hydrogen bond and the resonance effect makes 4-hydroxyl radical more stable.     

Quantum Secret Sharing Based on Quantum Search Algorithm

Quantum secret sharing (QSS) and quantum search algorithm (QSA) are considered as two important but different research topics in quantum information science. This paper recognizes an important feature in the well-known Grover’s QSA and then applies it to propose a QSS protocol. In contrast to the existing QSA-based QSS protocols, the newly proposed protocol has the following two advantages: (1)?no quantum memory is required by the agents, whereas the agents in the existing QSA-based QSS protocols need long-term quantum memories to store their secret shadows; (2)?the agents can cooperate to recover the boss’s secret by using shadows in classical bits, whereas, the others have to combine their shadows in photons and perform a unitary operation on the retained photons. The proposed QSS protocol is also shown to be secure against eavesdroppers or malicious agents.     

Enhancement of GAO's Multiparty Quantum SecretSharing

A multiparty quantum secret sharing (MQSS) protocol with two-photon three-dimensional Bell states was proposed by Gao [Commun. Theor. Phys.52 (2009) 421] recently. This study points out that the performance of Gao's protocol can be much improved by using the technique of decoy single photons
and carefully modifying the protocol to remove some unnecessary unitary operations, devices, and transmissions.     

Composition-induced structural modifications in the quaternary CuIn1-xGaxSe2 thin films： bond properties versus Ga content

In this paper the dependence of structural properties of the quaternary CuIn1-xGaxSe2 films with tetragonal structure on the Ga content has been systematically investigated by Raman scattering and x-ray diffraction spectra. The shift of the dominant A1 mode, unlike the lattice constants, does not follow the linear Vegard law with increasing Ga content x, whereas exhibits approximately polynomial change from 174 cm^-1 for CuInSe2 to 185 cm^-1 for CuGaSe2. Such behaviour should be indicative of presence of the asymmetric distribution of Ga and In on a microscopic scale in the films, due to Ga addition. The changes in the tetragonal distortion η lead to a significant variation in the anion displacement parameter U, which should be responsible for the evolution of bond parameters and resultant Raman bands with x.