Computer simulation of conformational movement based on interconversion phenomena

A computer method has been developed which is an alternative to molecular dynamics in the sense that it pictures conformational motion. It simulates propagation in conformational movement based on conformational interconversion phenomena. The method starts with the knowledge of the topology of the conformational potential energy hyper-surface, which is described by the minima and the transition states. The topology is obtained by the recently described software . The simulation of conformational motion is based on the Boltzmann statistics of movement between the minima and the transition states at a given temperature. The method is illustrated for methyl--glucopyranoside and - -galNAc(1-3)[- -Fuc(1-2)]Gal-O-Me molecules. Conformational transitions of hydroxyl groups as well as glycosidic linkages are discussed.     

“能源化学”本科专业建设建议

"Energy chemistry" was approved as one of the chemistry majors for undergraduate by the Ministry of Education in 2015. Based on the ideas and ways of emerging engineering education, this paper hereby proposed some of constructive suggestions on the training objectives, graduation requirements, curriculum system, teaching contents, teaching staff and conditions for development of "energy chemistry" major.     

The compensation effect as a result of integration of theArrhenius equation

Summary It has been shown that joined segments of straight lines are observed upon plotting the logarithm of the rate constant against the reciprocal temperature, exhibiting sharp breaks at so-called critical temperatures indicating sudden changes in activation energy [3, 5–8]. If the integration of the differential form of theArrhenius equation from 0 toT K is taken into account, the compensation effect can easily be explained.

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Der Kompensationseffekt als Ergebnis der Integration derArrhenius-Gleichung

Zusammenfassung Wenn man den Logarithmus der Geschwindigkeitskonstante gegen die reziproke Temperatur aufträgt, erhält man aufeinanderfolgende Teilstücke von Geraden mit scharfen Knicks bei sogenannten kritischen Temperaturen, welche jeweils eine Änderung der Aktivierungsenergie anzeigen [3, 5–8]. Integration derArrhenius-Gleichung zwischen 0 undT K führt zu einer zwanglosen Erklärung des Kompensationseffekts.

     

Enhanced visible-light-driven photodegradation of Acid Orange 7 azo dye in aqueous solution using Fe-N co-doped TiO2

FeN -co-doped TiO₂ photocatalysts are prepared by sol–gel method using titanium tetraisopropoxide, urea and iron(II) acetylacetonate as precursors of titania, nitrogen and iron, respectively. The prepared samples are analysed from chemical-physical point of view by X-ray diffraction (XRD), Raman spectroscopy, UV–Vis diffuse reflectance spectroscopy (UV–Vis DRS), specific surface area measurements and scanning electron microscopy (FESEM). UV–Vis DRS spectra evidence that the co-doping of TiO₂ with N and Fe leads to the narrowing of the band gap value (2.7 eV) with respect to Fe-doped TiO₂ (2.8 eV) and N-doped TiO₂ (2.9–3 eV). XRD patterns show that photocatalysts are mainly in anatase phase and Fe and N ions are successfully incorporated into the TiO₂ lattice. The average crystallite size of Fe-N co-doped TiO₂ is slightly lower than the other samples and equal to about 7 nm and the specific surface area of the co-doped sample results to be 117 m² g⁻¹. Photocatalytic performances of all prepared samples are evaluated by analysing the degradation of Acid Orange 7 azo dye under visible light irradiation. Photocatalytic efficiency obtained using FeN co-doped TiO₂ strongly increases compared to undoped TiO₂, N-doped TiO₂ and Fe-doped TiO₂ photocatalysts. In detail, using the co-doped photocatalyst, dye discoloration and mineralization result equal to about 90 and 83% after 60 min of LEDs visible light irradiation, underlining the best performances of the FeN co-doped TiO₂ photocatalyst both in terms of treatment time and electric energy consumption.     

稀有气体亚稳态原子与CCl4和CBr4的能量转移反应

CBr_4和CCl_4分子的解离反应前人已做了许多工作,他们分别采用射频放电、电子轰击、He~ 的传能反应等方法研究了CCl_4和CBr_4的解离反应,得到了CCI(A)、CCl~ 、CBr~ 等碎片的发射光谱。有关亚稳态原子与它们的传能反应,只有某些较简单的报道,对传能反应机理也未作深入探讨。本文研究了各种亚稳态原子He(2~3S)、Ne(~3P_(0.2))、Ar(~3P_(0.2))与CCl_4和CBr_4分子的传能反应,并对反应机理进行了初步的讨论和分析。     

Application of heat conduction calorimetry to high explosives

This paper describes some thermal analysis experiments conducted on high explosive samples. These employ differential scanning calorimetry to monitor thermal effects at elevated temperatures (around 200 °C) and heat conduction calorimetry to record thermal effects at much lower temperatures (below 100 °C).The work shows that, due to the generally high thermal stability of many high explosive compositions, heat generation rates are very low, if detectable at all, at normal storage temperatures, even when using a very sensitive instrument. The sensitivity and reproducibility of this technique has been investigated in detail by Wilker et al. [S. Wilker, U. Ticmanis, G. Pantel, Detailed investigation of sensitivity and reproducibility of heat flow calorimetry, in: Proceedings of the 11th Symposium on Chemical Problems Connected with the Stability of Explosives, Sweden, 1998] and shown to be capable of recording heat generation rates of less than a microwatt. This allows continuous measurement of decomposition processes in nitrate ester based propellants at temperatures as low as 40 °C. However, the measurement of very low levels of heat generation is difficult, time consuming and therefore expensive. If the assumption is made that the life limiting process is invariably the slow decomposition of the energetic component, this will frequently lead to very long service lifetime predictions.A number of possible complications are identified. Firstly, due to its low detection threshold, a heat conduction calorimeter may detect other reactions which will not lead to failure, but which may still dominate the heat flow signal. Secondly, the true failure process may generate little energy and be overlooked. In view of these considerations, at present it seems unwise to rely on heat conduction microcalorimetry as the only tool for the assessment of the life of high explosive energetic systems.Based on examples of life terminating processes in high explosives during storage and use, it is clear that decomposition of the energetic material is not invariably the cause of system failure. It is also by no means the only reaction that may take place in, and be observed by, a heat conduction calorimeter.     

C2H4-K体系中振动态至电子态传能的研究

用TEA CO_2激光将C_2H_4分子激发到高振动激发态，高振动激发态的C_2H_4分子与基态的K原子碰撞发生振动态→电子态（V→E）传能过程，根据提出的能级组模型，对测得的时间分辨原子荧光信号进行处理，获得温度在453－663 K范围内，C_2H_4-K体系中V→E传能速率的数量级为10~(-10)/cm~3·molecule~(－1)·s~(－1)，对应的碰撞传能截面约为0.30～0.80 nm．随着反应温度升高，V→E传能截面减小．上述实验结果表明碰撞体间吸引相互作用在这种非共振的V→E传能过程中起主要作用．利用多极相互作用势下的碰撞络合物模型对实验结果进行了讨论．     

粉煤灰与几种酸固相反应特性的表面分析

用扫描电镜．能量色散谱研究了粉煤灰与酸的固相反应过程中表面形貌和化学组成变化特性。室温下粉煤灰分别与HCI、HNO3、H2SO4、HCIO4固相反应后，表面产生直径20—200nm的结晶颗粒或晶柱。反应生成的水溶物结晶体的扫描电镜图像分别呈手指状、龟背形、蛛蛛状、蝙蝠态，分别为氯化铝铁混晶、硝酸铝铁混晶、硫酸铝铁混晶和高氯酸铝铁混晶。粉煤灰是硅、铝、铁等元素的氧化物聚集体，铁铝等氧化物主要分布在颗粒表面，氧化硅主要分布在颗粒内层。用少量酸进行固相反应这些氧化物聚集体可相互剥离，用H2SO4处理粉煤灰优先将铁铝氧化物转化成可溶性硫酸盐。     

Solar-Driven Artificial Carbon Cycle

Constituting the artificial carbon cycle,for example,through recycling CO₂ and converting CH₄ to value-added fuels and chemicals with solar energy,offers a sustainable future for humankind to tackle the global environmental issues and energy crisis.However,significant bottlenecks remain in such photocatalytic conversion,mainly related to the reaction activity and product selectivity.Herein,we share our efforts and systematic research progress on addressing the double bottlenecks for achieving solar-driven artificial carbon cycle,with specifically focusing on the photocatalytic CO₂ and CH₄ conversion.We further elucidate the common fundamentals behind various designed photocatalytic materials systems.Toward future development,we highlight the opportunities and challenges in the research field.     

基于物联网的医用耗材智能屋管理系统

针对医用高值耗材种类繁多、管理难度大的问题,为减少人力成本、提高医用高值耗材的智能化管理水平。本文提出了基于物联网的高值医用耗材智能屋的管理系统,介绍了智能屋的整体架构、系统功能、核心业务及流程设计,主要分为结构模块、RFID模块、数据库模块、控制系统模块四大模块,具体有用户管理、出入库管理、综合查询、预警管理四大业务,通过GM(1,1)模型对2022年全年高值医用耗材的月消耗量进行预测分析,并且检验得该预测模型的精度等级为一级,模型预测效果很好,能够为医院采购人员采购提供了一个参考,避免因过度的主观估计而造成的耗材浪费。该系统能够有效地提高医院对于高值医用耗材的管理水平,减少人力、物力和财力的消耗,为广大患者提供更加优质的医疗服务。本文所提的高值医用耗材智能屋管理系统解决了传统的高值医用耗材管理的诸多难题。