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131.
A tight-binding (TB) hamiltonian for calcium is built with a high precision parametrization technique based on density functional calculations of the energy bands and the total energy at various lattice volumes. The new set of TB parameters is appropriate to study phenomena under pressures as high as 20 GPa. Specifically, both the metal to nonmetal transition at 4 GPa and the structural transition fcc to bcc at 19 GPa are well reproduced. These transitions and several static properties are in excellent agreement with experiments. Phonon frequencies, plasmon energy, melting temperature and the coefficient of thermal expansion were calculated with a molecular dynamics scheme of this TB hamiltonian. 相似文献
132.
Piaoping Yang Jianfeng Yu Zhenlü Wang Qingsheng Liu Tonghao Wu 《Reaction Kinetics and Catalysis Letters》2004,83(2):275-282
Mg-Al, Zn-Al and Ni-Al hydrotalcite-like compounds with high crystallinity were synthesized by using the decomposing property
of urea at high temperature. The crystallinity and the regularly of the samples were much preferable to those synthesized
by other methods.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
133.
A new method based on anion exchange resin separation and graphite furnace atomic absorption spectrometry (GFAAS) detection
is proposed for the determination of inorganic tin species. The result showed that Sn(IV) was quantitatively retained on the
resin when [HCl] = 9.0 mol · L−1, but Sn(II) could not be adsorbed on the resin under the same condition. Thus, a separation of Sn(II) and Sn(IV) has been
realized. When the concentration of NaOH solution was between 2.0–7.0 mol · L−1, Sn(IV) that adsorbed on the resin could be eluated from the resin completely. Meanwhile, under the atmosphere and the nitrogen
states, the translation between Sn(II) and Sn(IV) was investigated. Under the optimal conditions, the detection limit of Sn(IV)
is 0.40 μg · L−1 with RSD of 2.3% (n = 5, c = 2.0 μg · L−1). The proposed method was applied to the speciation analysis of tin in different water samples and the recovery of total
Sn was in the range of 98.7–101.7%. In order to verify the accuracy of the method, a certified reference water sample was
analyzed and the results obtained were in good agreement with the certified value. 相似文献
134.
The influence of hydrogen bonds on the physical and chemical properties of hydrogen bonding fluid system of A a D d type is investigated from two viewpoints by the principle of statistical mechanics. In detail, we proposed two new ways that can be used to obtain the equilibrium size distribution of the hydrogen bonding clusters, and derived the analytical expression of a relationship between the hydrogen bonding free energy and hydrogen bonding degree. For the nonlinear hydrogen bonding systems, it is shown that the sol-gel phase transition can take place under proper conditions, which is further proven to be a kind of geometrical phase transition rather than a thermodynamic one. Moreover, several problems associated with the geometrical phase transition and liquid-solid phase transition in nonlinear hydrogen bonding systems are discussed. 相似文献
135.
Vibsanin O, isolated from the leaves and twigs of Viburnum awabuki, is an unprecedented bicyclic diterpenoid. The structures of vibsanin O was established by extensive analysis of spectroscopic data. 相似文献
136.
In this paper, we study the homogenous quotient modules of the Hardy module on the bidisk. The essential normality of the
homogenous quotient modules is completely characterized. We also describe the essential spectrum for a general quotient module.
The paper also considers K-homology invariant defined in the case of the homogenous quotient modules on the bidisk.
This work is partially supported by the National Natural Science Foundation of China (Grant No. 10525106), the Young Teacher
Fund, the National Key Basic Research Project of China (Grant No. 2006CB805905) and the Specialized Research for the Doctoral
Program 相似文献
137.
Numerical studies were conducted to investigate the natural convection heat transfer around a uniformly heated thin plate
with arbitrary inclination in an infinite space. The numerical approach was based on the finite volume technique with a nonstaggered
grid arrangement. For handling the pressure–velocity coupling the SIMPLE-algorithm was used. QUICK scheme and first order
upwind scheme were employed for discretization of the momentum and energy convective terms respectively. Plate width and heating
rate were used to vary the modified Rayleigh number over the range of 4.8×106 to 1.87×108. Local and average heat transfer characteristics were compared with regarding to the inclination angle. The empirical expressions
for local and average Nusselt number were correlated. It has been found that for inclination angle less than 10∘, the flow and heat transfer characteristics are complicated and the average Nusselt number can not be correlated by one equation
while for inclination angle larger than 10∘, the average Nusselt number can be correlated into an elegant correlation.
Received on 18 April 2001 / Published online: 29 November 2001 相似文献
138.
四种多变量校准方法在FTIR多组分分析中的性能比较 总被引:1,自引:0,他引:1
本文对四种多变量校准方法--经典最小二乘法(CLS),偏最小二乘法(PLS),卡尔曼滤波法(KFM)以及人工神经网络法(ANN)--在多组分浓度分析方面的性能进行了比较。选择五种红外谱图严重混叠的大气有机毒物--1,3-丁二烯,苯,邻二甲苯,氯苯和丙烯醛--作为分析对象。分别计算各种方法对该5组分体系的平均预测误差MPE和平均相对误差MRE进行比较。结果表明,偏最小二乘法在处理这类问题中是最稳健的方法。 相似文献
139.
由“从正则分布出发,在小涨落近似下得出的能量涨落分布公式”求得的能量涨落的二次矩与直接由正则分布求得的二次矩完全相同,但分别由二求得的高次矩并不完全相同。 相似文献
140.
Chongyu Mei Junqiao Ding Bing Yao Yanxiang Cheng Zhiyuan Xie Yanhou Geng Lixiang Wang 《Journal of polymer science. Part A, Polymer chemistry》2007,45(9):1746-1757
Two orange phosphorescent iridium complex monomers, 9‐hexyl‐9‐(iridium (III)bis(2‐(4′‐fluorophenyl)‐4‐phenylquinoline‐N,C2′)(tetradecanedionate‐11,13))‐2,7‐dibromofluorene (Br‐PIr) and 9‐hexyl‐9‐(iridium(III)bis(2‐(4′‐fluorophenyl)‐4‐methylquinoline‐N,C2′)(tetradecanedionate‐11,13))‐2,7‐dibromofluorene (Br‐MIr), were successfully synthesized. The Suzuki polycondensation of 2,7‐bis(trimethylene boronate)‐9,9‐dioctylfluorene with 2,7‐dibromo‐9,9‐dioctylfluorene and Br‐PIr or Br‐MIr afforded two series of copolymers, PIrPFs and MIrPFs, in good yields, in which the concentrations of the phosphorescent moieties were kept small (0.5–3 mol % feed ratio) to realize incomplete energy transfer. The photoluminescence (PL) of the copolymers showed blue‐ and orange‐emission peaks. A white‐light‐emitting diode with a configuration of indium tin oxide/poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate)/PIr05PF (0.5 mol % feed ratio of Br‐PIr)/Ca/Al exhibited a luminous efficiency of 4.49 cd/A and a power efficiency of 2.35 lm/W at 6.0 V with Commission Internationale de L'Eclairage (CIE) coordinates of (0.46, 0.33). The CIE coordinates were improved to (0.34, 0.33) when copolymer MIr10PF (1.0 mol % feed ratio of Br‐MIr) was employed as the white‐emissive layer. The strong orange emission in the electroluminescence spectra in comparison with PL for these kinds of polymers was attributed to the additional contribution of charge trapping in the phosphorescent dopants. © 2007 Wiley Periodicals, Inc. JPolym Sci Part A: Polym Chem 45: 1746–1757, 2007 相似文献