间二甲苯分子在不同外电场下结构和解离特性研究

间二甲苯是挥发性有机物(VOCs, Volatile Organic Compounds)的关键活性成分,研究其在外电场下的性质十分重要.采用密度泛函理论(DFT),在B3LYP/6-311G++基组水平上对间二甲苯分子进行优化,从分子结构研究了不同外电场(-0.025 a.u.～0.025 a.u.)作用下,间二甲苯分子的总能量,键长,电偶极矩,前线轨道,红外光谱和解离势能面.计算结果表明,沿两甲基中C原子连线方向的电场(-0.025 a.u.～0.025 a.u.)增加时,分子总能量和能隙先增大后减小,电偶极矩先减小后增加.通过计算发现外电场对间二甲苯分子不同键长和不同振动模式的红外光谱的影响均有所不同.间二甲苯分子的解离特性表现为:沿两甲基中C原子连线方向施加强度超过0.047 a. u.的电场时,位于电场增加方向的甲基与苯环之间起连接作用的C-C键断裂.以上计算结果可为利用电场降解间二甲苯提供重要理论参考.     

Fully distributed spherical formation tracking control for nonlinear vehicles with spatiotemporal uncertainties and digraphs

Nonlinear Dynamics - This paper addresses the spherical formation tracking control problem of nonlinear vehicles under digraphs, where the dynamics of vehicle contains spatiotemporal uncertainties...     

A physicochemically inspired approach to flocking control of multiagent system

Nonlinear Dynamics - Theoretical studies suggest that dispersion and repulsion are two important interactions that occur within non-polar particles. Enlightened by this, we propose a simple model...     

A Novel Ternary Composite of Polyurethane/Polyaniline/Nanosilica with Antistatic Property and Excellent Mechanical Strength: Preparation and Mechanism

Chinese Journal of Polymer Science - Antistatic and strength properties are of vital importance for polyurethane rubber used in moving parts of many industrial instruments. Herein, polyurethane was...     

Conversion of carbohydrates into furfural and 5-hydroxymethylfurfural using furfuryl alcohol resin-based solid acid as catalyst

Cellulose - A furfuryl alcohol resin-based solid acid (SC-FAR-800) was prepared and applied in the conversion of carbohydrates into furan platform compounds in microwave. The results showed that...     

Ti含量对溶胶-凝胶法制备Ti、Ga共掺ZnO薄膜性能的影响

采用溶胶-凝胶旋涂法在玻璃衬底上沉积纳米结构Ti、Ga共掺ZnO薄膜(TGZO,Ga掺杂量为1.0;(原子分数,下同)),用X射线衍射仪(XRD)、扫描电子显微镜(SEM)、分光光度计(UV-Vis)、四探针测试仪、霍尔效应测试仪研究了Ti含量对TGZO薄膜的物相组成、表面形貌、电学和光学性能的影响.结果表明:所有TGZO薄膜均表现出六方纤锌矿的多晶结构,并具有(002)择优取向生长,在380～780 nm波长范围内具有良好的透射率(>86;);随着Ti含量的增加,TGZO薄膜的晶粒尺寸和可见光平均透射率均先增加后减小,而光学带隙和电阻率先减小后增加;Ti掺杂量为1.0;时,具有最高的可见光透射率92.82;,最窄的光学带隙3.249 eV,以及最低电阻率2.544×10-3Ω·cm.     

MS-based metabolomics revealing Bornean Sinularia sp. extract dysregulated lipids triggering programmed cell death in Hepatocellular carcinoma

Abstract

Soft coral, Sinularia sp. had been proven to inherit promising anti-cancer properties against variety of cancer. Current study, Sinularia sp. extract was introduced to Hepatocellular carcinoma (Hep 3B). Cell viability assay indicated the extract exhibit a dose and time dependent cytotoxicity. LC₅₀ exhibited the lowest at 72?h post treatment estimated as 45.3 µg/mL. Morphological alterations including nuclear condensation, cytoplasm shrinkage and deformed cellular shape in treated Hep 3B were observable. Chemometric analysis revealed hydrophobic metabolites were significantly altered. Elevated vitamin D and derivatives tend to up-regulation Ca²⁺ and ROS subsequently triggering apoptosis. Dysregulated glycerolipids may suggest that they were biotransformed to compensate the needs of phospholipids during cell damage. Perturbation of sphingolipids, ceramide and carbohydrate-conjugated ceramides species increased the release of pro-apoptotic components reside within mitochondria and promote programmed cell death in treated Hep 3B. To conclude, MS-based metabolomics enabled the characterization of Sinularia sp. extract-induced cell death.     

质子治疗装置动态电源控制系统研发

针对质子治疗装置中主环动态电源多平台能量的引出需求,研制了基于开源平台的高速实时动态电源控制系统,该控制系统以开源平台Beaglebone作为顶层硬件接口,以现场可编程逻辑门阵列(FPGA)为核心的控制器作为底层硬件接口,采用分布式的实验物理及工业控制系统(EPICS)进行远程控制。该系统可实时传输任意动态电源的输出参考电流波形数据,并结合定时系统与联锁系统,控制动态电源按预设电流波形进行输出,并实现多平台能量的引出。实验结果显示该控制系统能实现每秒最高十万条指令传输,百万次数据传输零误码率。同时,该系统结构灵活、扩展性强,可作为通用控制平台。     

核电池概述及展望

核电池具有能量密度高、工作稳定可靠、无需人工干预等优点，在需要长期稳定供电的场合具有独特优势，其中热转换式核电池(RTG)是技术最为成熟且应用最早的一类，而β辐射伏特效应核电池已有商业化案例。目前，在β辐射伏特效应核电池研究中存在着放射源自吸收效应浪费能量、转化效率低、换能器件辐射损伤严重等问题，而对于一个实际的核电池，由于放射源自身不断衰变的属性，导致源的成分及其活度随着时间而发生变化，最终影响核电池的电学性能，其影响程度需要加以深入研究。本文以时间轴的形式对核电池的发展进行了全面回顾，简要介绍多种主流类型核电池的原理和应用范围；对于β辐射伏特效应核电池，指出放射源的自吸收是其中的关键科学问题。对于使用63Ni和TiT₂放射源的核电池，给出了其电学性能随时间变化的规律；指出对于某一特定结构的β辐射伏特效应核电池设计，在前期的模拟优化环节中，精细计算是至关重要的；最后提出了将放射源与换能材料相结合、使用含有较重同位素的换能器件的设想，这些设想有利于解决放射源自吸收问题、提高核电池输出功率和减轻辐射损伤的影响。     

HL-2A装置中性束发射光谱 诊断系统的研制与测试

在HL-2A装置上完成了一套32通道束发射诊断系统(BES)，可对径向r=12~44cm, 极向-7.5~+7.5cm二维空间范围内的长波长()电子密度扰动信息进行测量，其时间分辨率达到0.5ms，空间分辨率1~2cm。系统由内置于真空室的非对称镜头组、传输光纤、高性能探测器模块以及辅助的冷却和真空设备构成。系统的噪声在低频时(f<100kHz)主要由散粒噪声贡献，在较高频率时由散粒噪声和e噪声共同决定。在典型的HL-2A装置放电模式中，对于200kHz以下的扰动，该系统的信噪比(SNR)均大于3。