A possible configuration of H+5 cluster

On the basis of our previous work, a configuration of has been presented that is a square center structure, and the energy for the structure of has been obtained by IACQM. The result showed that there is an extreme energy Ee: ?2.45981 [2 Ry] at R = 2.50 ao. It indicates that the square center structure of system has the certain stability, which is a possible configuration of .     

NLi4+超碱团簇的结构及储氢性能的理论研究

采用密度泛函理论（B3LYP）方法,在6-311++G（d,p）基组水平上对NLi₄超碱团簇和NLi₄⁺超碱离子团簇的几何结构和稳定性等物理化学性质进行理论计算,进而研究NLi₄团簇和NLi₄⁺团簇的储氢性能。结果表明：NLi₄团簇和NLi₄⁺团簇结构稳定性均比较高,但是通过理论计算表明NLi₄团簇不能有效吸附氢分子,而NLi₄⁺团簇在吸附氢分子过程中不仅结构稳定,而且NLi₄⁺团簇中的每一个锂原子均可有效吸附3个氢分子,氢分子平均吸附能为1.517~2.931 kCal/mol,储氢质量分数达36.67 wt%,合适的吸附能和较高储氢容量表明NLi₄⁺团簇可有望成为良好的储氢材料。     

The concentration quenching characteristics of 5D3-7FJ and 5D4-7FJ (J=0―6) transitions of Tb3+ in YBO3:Tb3+ phosphor

The photoluminescence quenching behaviors of ^5D3-^7Fj and ^5D4-^7Fj （J = 0—6） transitions of Tb^3＋ in YBO3：Tb under 130—290 nm excitation were systematically investigated. The results revealed that the quenching concentrations of both ^5D3-^7Fj and ^5D4-^7Fj transitions of Tb^3＋ in YBO3：Tb were mainly dependent on excitation wavelength. Particularly, the quenching concentrations of ^5D4-^7Fj transitions of Tb^3＋ under 130—290 nm excitation were correlated with excitation bands of YBO3：Tb. The quenching concentrations of ^5D3-^7Fj transitions remained at low concentration （2%） under 186—290 nm excitation and then increased gradually with energy of incoming excitation photon when excited at 130—186 nm. This dependence should be involved in their excitation mechanisms and quenching pathway in particular excitation region.[第一段]     

Na+-K+-ATP酶的π-演算语义及验证

给出了Na⁺-K⁺-ATP酶跨越细胞膜同时主动向胞内运转钾离子和向胞外运转钠离子这一生化过程的π-演算模型及该模型的Spin验证. 证明了用过程代数的方法表示以“相互通讯”和“可移动”为主要特征的生物系统并模拟其行为的可行性.      

Catalytic removal of <Emphasis Type=\"Italic\">tert</Emphasis>-butyldimethylsilyl (TBS) and tetrahydropyranyl (THP) groups from protected alcohols by NO<Superscript>+</Superscript>BF<Subscript>4</Subscript><Superscript>−</Superscript> in methanol

An effective, catalytic method has been developed to remove TBS and THP groups from protected alcohols. TBS and THP ethers were selectively cleaved using a catalytic amount of NO⁺BF₄^– (5 mol%) in methanol at room temperature.     

BLim1/2+(m=6、7)团簇的结构及储氢性能的研究

为开发新型储氢材料提供更为丰富的理论基础,采用B3LYP泛函在6-311++G(d,p)基组水平上对BLi₆⁺超碱团簇和BLi₇²⁺超碱土团簇的稳定性结构、电荷分布等方面进行理论研究,进而研究团簇的储氢性能。结果表明：两个离子团簇均比它们所对应的中性团簇均具有较高的动力学稳定性。两个离子团簇中的每个Li原子同时有效吸附2个氢分子,BLi₆⁺团簇中氢分子在团簇表面平均吸附能为0.969~2.162kCal/mol,储氢质量分数达31.56wt%。而BLi₇⁺团簇中氢分子在团簇表面平均吸附能为1.764~3.714kCal/mol,储氢质量分数达32.21wt%。它们的储氢性能表明BLi₆⁺团簇和BLi₇²⁺团簇均有望成为良好的储氢媒介。     

Bi~(3+)/Yb~(3+)共掺GdVO_4近红外发光性能研究

使用高温固相法制备了一种新的Bi3+,Yb3+共掺杂GdVO4量子裁剪近红外发光材料,该材料在波长为250~400nm的紫外光激发下发射出很强的近红外光(900~1100nm).由于体系中Bi3+离子的引入,相对于Gd0.9Yb0.1VO4,Gd0.87Yb0.1Bi0.03VO4在989nm处的近红外发光强度提高近120%,且其激发峰也从323nm红移至341nm,整个激发谱带更宽,更有利于实际应用.由于Yb3+离子既可以利用基质中的VO3-4电荷迁移态跃迁的能量,也可以同时利用Bi3+的1S0-3P1能级跃迁传递能量,相对于目前报道的理论量子裁剪效率最高的YVO4:Bi3+,Yb3+,GdVO4:Bi3+,Yb3+无论其近红外发光强度还是可见光发光强度强度皆有提升,是一种很有希望的紫外宽带激发近红外发光材料.     

反硝化-厌氧氨氧化掺杂培养的厌氧氨氧化菌影响因素研究

为了得到厌氧氨氧化菌最适宜的生长环境,利用培养成熟的厌氧氨氧化颗粒污泥进行厌氧氨氧化菌的影响因素研究。探讨了温度、pH值、COD、进水基质(NH_4~+-N和NO_2~--N)对厌氧氨氧化菌活性的影响。研究结果表明:厌氧氨氧化菌最适温度为40℃;最适pH值范围为7.0~8.0;COD质量浓度低于100mg/L时,对厌氧氨氧化菌无明显抑制作用,COD质量浓度高于100mg/L时,反硝化菌生长占据优势,一定程度上抑制了厌氧氨氧化菌的活性;进水基质NH_4~+-N和NO_2~--N在质量浓度分别低于1 540mg/L和140mg/L时,厌氧氨氧化菌活性没有受到严重抑制。控制厌氧氨氧化工艺的最适生长条件,有利于厌氧氨氧化菌的快速生长,进而为厌氧氨氧化反应器的快速启动奠定基础。     

Impact of gamma radiation and salinity on growth and K+/Na+ balance in two populations of Medicago sativa (L.) cultivar Gabès

The perennial Medicago sativa cv. Gabès is widely grown on saline soils in Tunisian oases. Morphological and physiological analyses of two populations (Mareth and Gannouch) were conducted in order to study the effect of salinity and gamma radiation (350 Gy) interaction on two populations of this species. It has been shown that the two irradiated populations of Medicago sativa are fairly tolerant to salt at growth phase compared to the non-irradiated. Exposure to gamma irradiation (350 Gy), alone or in combination with salt stress, increased significantly (p<0.001) shoot number, stem height and chlorophyll b pigment especially for the Gannouch population, while no change occurred for the Mareth population. The presence of salt to 9g/l affected significantly the root biomass and induced a reduction of shoot development of both control and irradiated alfalfa populations. For all treatments, plants of two populations remained able to produce and to allocate dry matter to the different organs. The survey of Na⁺ / K⁺ ratio showed that the growth of the aerial organs of two non-irradiated populations was at least determined by a selectivity in favour of the K+ ions (r² = 0.97 and r² = 0.59 for Mareth and Gannouch irradiated populations, respectively). However, the rather weak correlation detected for the irradiated populations, particularly for the irradiated Gannouch, seems to be the consequence of the effect of irradiation that improved potassium availability, essential element for growth and development. Results also showed that the two irradiated populations, especially the Mareth, accumulated Na⁺ ions in its photosynthetic organs. This accumulation was associated with an improvement of foliar water content at a level of salinity arrounding 5g/l. Such a mechanism reflects probably an inclusive behaviour of the plants and a good aptitude to use the dominant ions (Na⁺) for the osmotic adjustment. However, the non-irradiated populations are unable to adjust their internal osmotic potential. Consequently, irradiated plants have probably adapted to the osmotic stress by either closing their stomata or increasing the osmotic pressure of the leaf cells.     

Preparation and luminescence characteristics of Sr3SiO5：Eu^2＋ phosphor for white LED

The Sr3SiO5：Eu^2＋ phosphor was synthesized by high temperature solid-state reaction. The emission spectrum of Sr3SiO5：Eu^2＋ shows two bands centered at 487 and 575 nm, which well agree with the theoretic values of emission spectrum. The excitation spectrum for 575 nm emission center has several excitation bands at 365, 418, 458 and 473 nm. And the results show that the emission spectrum of Sr3SiO5：Eu^2＋ is influenced by the Eu^2＋ concentration. The relative emission spectra of the white-emitting InGaN-based YAG：Ce^3＋ LED and Sr3SiO5：Eu^2＋ LED were investigated. The results show that the color development of InGaN-based Sr3SiO5：Eu^2＋ is better than that of InGaN-based YAG：Ce^3＋, and the CIE chromaticity of InGaN-based Sr3SiO5：Eu^2＋ is （x=0.348, y=0.326）.     

Pu(H2O)53+和Pu(H2O)54+ 团簇的相对论密度泛函研究

用TPSSTPSS密度泛函方法, Pu离子和H₂O分子分别采用相对论有效原子实势(RECP)和6-31g基组, 研究了Pu(H₂O)₅³⁺和Pu(H₂O)₅⁴⁺ 团簇溶剂化和非溶剂化效应中的几何结构及紫外可见吸收光谱. 计算结果表明: 水溶剂环境对Pu(H₂O)₅³⁺及Pu(H₂O)₅⁴⁺ 团簇的几何结构影响都比较明显. NBO电荷分析表明水分子与钚离子之间没有直接的电荷转移. 所研究团簇的未配对电子都占据5f轨道. 在气相及水溶剂环境下, 所研究团簇的紫外可见吸收光谱存在较大差距. 主要的吸收峰大都源于f电子之间的跃迁.     

非饱和煤矸石淋滤仪改进及应用

为提升非饱和煤矸石室内淋滤试验的可靠性与准确性,对传统非饱和煤矸石淋滤仪的降雨模拟系统进行改良,实现了随机降雨路径的模拟,并增大了煤矸石有效淋滤体积。同时,以韩城桑树坪煤矿煤矸石为研究对象,揭示了不同降雨强度和风化程度组合条件下煤矸石淋滤特征,试验结果是：(1)淋滤液电导率(EC)及SO4_^2-浓度(c)均随淋滤时间呈整体下降趋势,且可划分为快速下降和缓降趋稳两个阶段;(2)采用指数型函数、傅里叶函数及幂函数对不同试验条件下EC-t和c-t关系曲线进行拟合,拟合函数R_²介于0.87~1.00;(3)167mm/h降雨强度下,淋滤液电导率及SO_4^2-浓度对风化程度的敏感性指数最大,分别为3.14和7.64;(4)相较其它条件下淋滤液电导率及SO_4^2-浓度,83mm/h降雨强度和风化3a矸石条件下淋滤液EC值和c值更高。分析得到三点结论：(1)煤矸石可溶元素释放量主要呈指数型函数衰减,并在试验进行3~5h后趋于稳定;(2)风化程度为影响煤矸石可溶元素释放能力的主控因素;(3)较小的降雨强度和较高的风化程度有利于煤矸石元素持续淋滤释放。