Water quality in the southern Tibetan Plateau: chemical evaluation of the Yarlung Tsangpo (Brahmaputra)

Yarlung Tsangpo (Brahmaputra) is the largest river system draining the northern slopes of the Himalayan ranges on the southern Tibetan Plateau. It remains one of only two large non‐regulated rivers in China. In this paper the chemical composition of Yarlung Tsangpo and its major tributaries (Raga Tsangpo, Nyangchu and Lhasa River) are studied. Water samples (n = 55) were collected and measured for major ions, trace elements and nutrients in order to: (1) define the present chemical quality of this water course; (2) address possible mechanisms governing the water chemical compositions, and (3) identify potential sources for contaminants. Multivariable analysis shows that geology and climate are the major explanatory variables for the spatial variation in water chemistry in this river system. In general, water chemistry is mainly controlled by carbonate weathering, with Ca²⁺ and HCO being the dominant ions. In addition, runoff from brackish/saline lakes and geothermal waters, enriched in Na⁺, Cl^?, SO, Mg²⁺ and Li, are major contributors of elevated concentrations of these solutes in the headwater regions resulting in a relatively high loading of total dissolved solids (TDS, 146–397 mg L^?1). Levels of most heavy metals and total dissolved nutrients were generally found to be low. However, elevated As concentration (avg. 95 μg L^?1) in the headwaters and additions from untreated wastewater were evident at some locations. Copyright © 2009 John Wiley & Sons, Ltd.     

正己烷裂解反应自由基模型的理论研究

采用量子化学法研究了模型化合物正己烷裂解过程,并计算其动力学参数。依据自由基理论,建立由216个基元反应组成的正己烷裂解反应自由基模型,用CBS-QB3法计算链引发和终止反应动力学参数,用MPW1B95/6-311+G(2d,2p)法计算链增长反应动力学参数。根据动力学参数计算结果,忽略相对不重要的反应,将模型简化为160个基元反应。模拟计算表明,在相同的裂解条件下,简化模型模拟结果与完整模型模拟结果一致,各组分相差不大于0.1%wt;建立的动力学模型对主要产物收率预测较好,与实验值相差小于0.7%wt,可正确地预测正己烷裂解产物的组成和各组分含量沿反应管长度的分布,为进一步研究复杂的烃裂解过程提供了基础。     

Balancing MXene Surface Termination and Interlayer Spacing Enables Superior Microwave Absorption

Surface chemistry and interlayer engineering determines the electrical properties of 2D MXene. However, it remains challenging to regulate the surface and interfacial chemistry of MXene simultaneously. Herein, simultaneous modulation of Ti₃C₂T_x MXene surface termination and layer spacing by alkali treatment are achieved. The electrical and electromagnetic properties of Ti₃C₂T_x are investigated in detail with respect to KOH and ammonia concentration dependence. A high concentration of KOH caused the Ti₃C₂T_x layer spacing to expand to 13.7 Å and the surface O/F ratio to increase to 33.84. Because of its weaker ionization effect, ammonia provides finer tuning compared to the drastic intercalation of KOH with a thorough sweeping of the F-containing groups. Ti₃C₂T_x is enriched with conductive -OH termination after ammonia treatment, which achieves an effective balance with the increased interlayer resistance. Therefore, NH₃H₂O-Ti₃C₂T_x achieves broad-band impedance matching and exhibits an efficient microwave loss of −49.1 dB at a low thickness of 1.7 mm, with an effective frequency bandwidth of 3.9 GHz. The results herein optimize the electrical properties of Ti₃C₂T_x using surface and interfacial chemistry to achieve broad microwave absorption, providing a framework for enhancing the electromagnetic wave loss of intrinsic MXene.     

Surface Oxygen Coordination of Hydrogen Bond Chemistry for Aqueous Ammonium Ion Hybrid Supercapacitor

Aqueous ammonium ion hybrid supercapacitor (A-HSC) combines the charge storage mechanisms of surface adsorption and bulk intercalation, making it a low-cost, safe, and sustainable energy storage candidate. However, its development is hindered by the low capacity and unclear charge storage fundamentals. Here, the strategy of phosphate ion-assisted surface functionalization is used to increase the ammonium ion storage capacity of an α-MoO₃ electrode. Moreover, the understanding of charge storage mechanisms via structural characterization, electrochemical analysis, and theoretical calculation is advanced. It is shown that NH₄⁺ intercalation into layered α-MoO₃ is not dominant in the A-HSC system; rather, the charge storage mainly depends on the adsorption energy of surface “O” to NH₄⁺. It is further revealed that the hydrogen bond chemistry of the coordination between “O” of surface phosphate ion and NH₄⁺ is the reason for the capacity increase of MoO₃. This study not only advances the basic understanding of rechargeable aqueous A-HSC but also demonstrates the promising future of surface engineering strategies for energy storage devices.     

In Situ Bioorthogonal Metabolic Labeling for Fluorescence Imaging of Virus Infection In Vivo

Optical fluorescence imaging is an important strategy to explore the mechanism of virus–host interaction. However, current fluorescent tag labeling strategies often dampen viral infectivity. The present study explores an in situ fluorescent labeling strategy in order to preserve viral infectivity and precisely monitor viral infection in vivo. In contrast to pre‐labeling strategy, mice are first intranasally infected with azide‐modified H5N1 pseudotype virus (N₃‐H5N1p), followed by injection of dibenzocyclooctyl (DBCO)‐functionalized fluorescence 6 h later. The results show that DBCO dye directly conjugated to N₃‐H5N1p in lung tissues through in vivo bioorthogonal chemistry with high specificity and efficacy. More remarkably, in situ labeling rather than conventional prelabeling strategy effectively preserves viral infectivity and immunogenicity both in vitro and in vivo. Hence, in situ bioorthogonal viral labeling is a promising and reliable strategy for imaging and tracking viral infection in vivo.     

1，4，5，8-四硝基-1，4，5，8-四氮杂双环[4.4.0]癸烷合成工艺的改进?

为了改进1,4,5,8-四硝基-1,4,5,8-四氮杂双环[4.4.0]癸烷(TNAD)的合成方法,以1,4,5,8-四氮杂双环[4.4.0]癸烷(THAD)为原料,经成盐、硝化两步反应合成出了TNAD,反应总收率为90%,纯度为98.7%。采用红外光谱、核磁共振氢谱及元素分析对产品结构进行了表征。考察了硝化体系、物料比、反应温度、反应时间对硝化反应的影响,确定了最佳的反应条件:n(THAD.4HNO_3):n(98%HNO_3):n(AC_2O)=1:24:15,反应温度为25℃,反应时间为2 h。     

1，3-双（叠氮乙酰氧基）-2-乙基-2-硝基丙烷的合成与性能

以2-乙基-2-硝基-1,3-丙二醇为原料,经酯化、叠氮化两步反应,合成出了1,3-二(叠氮乙酰氧基)-2-乙基-2-硝基丙烷(ENPEA),总收率为83%。利用红外光谱、核磁共振、元素分析对ENPEA的结构进行了表征。探讨了叠氮化反应的影响因素,确定其最佳反应条件为:n(Na N3)n(ENPE)为2.21.0,混合溶剂中水占总体积的13%~20%,反应时间2 h;性能测试得到ENPEA的玻璃化转变温度为-43.4℃,热分解峰温为252.4℃,密度为1.34 g/cm3,特性落高为120.2 cm(落锤2 kg),爆炸概率为4%(摆角66°)。     

二氨基苯甲醚稳定性的量子化学研究

对二氨基苯甲醚的六种几何异构体的稳定性差异以及它们的化学反应活性规律从理论上进行了探讨,采用的是量子化学ＭＮＤＯ方法,对六种几何异构体进行全面自由度优化,所得结论为实验提供了有用的理论依据。     

QSAR结合人工神经网络方法研究取代芳烃分子结构与Na-K-ATP酶活性

运用函数连接型神经网络研究 3 8种取代芳烃化合物的分子结构—毒性的定量构效关系 (QSAR) ,计算结果与MLR计算结果比较 ,前者比后者好。与实验结果的线性拟合相关系数 ,FLN所得结果为 0 9561～ 0 9996,MLR所得结果为 0 869～ 0 965。