Quantum chemistry study on B32 and B32H2–32

The structures of B32 and B₃₂H^2–₃₂ with I_h symmetry have been investigated by means of ab initio calculations at STO-3G level. The relationship between molecular orbitals of them has been analyzed and their bonding properties have been discussed. Then the possibility of their existence, as well as the similarity and difference between B₃₂ (B₃₂H^2–₃₂) and C₆₀ (C₆₀H₆₀) have been inferred.     

Synthesis, crystal structure and magnetic property of a new nickel selenite chloride: Ni5(SeO3)4Cl2

The new nickel selenite chloride, Ni₅(SeO₃)₄Cl₂, was obtained by high-temperature solid state reaction of NiCl₂, Ni₂O₃ and SeO₂ in a 1:2:4 molar ratio at 700 °C in an evacuated quartz tube. Its structure was established by single-crystal X-ray diffraction. Ni₅(SeO₃)₄Cl₂ crystallizes in the triclinic system, space group P-1 (No. 2) with cell parameters of a=8.076(2), b=9.288(2), c=9.376(2) Å, α=101.97(3), β=105.60(3), γ=91.83(3)° and Z=2. All nickel(II) ions in Ni₅(SeO₃)₄Cl₂ are octahedrally coordinated by selenite oxygens or/and chloride anions (([Ni(1)O₅Cl], [Ni(2)O₄Cl₂], [Ni(3)O₅Cl], [Ni(4)O₆] and [Ni(5)O₄Cl]). The structure of the title compound features a condensed three-dimensional (3D) network built by Ni(II) ions interconnected by SeO₃²⁻ anions as well as Cl⁻ anions. Magnetic property measurements show strong antiferromagnetic interaction between nickel(II) ions.     

Thermal decomposition of sodium nitrite and sodium nitrate pre-adsorbed on TiO2 surfaces

The thermal decomposition of sodium nitrite or nitrate pre-adsorbed upon TiO₂ surfaces has been investigated by employing several techniques as infrared spectroscopy (IR) and temperature programmed desorption in conjunction with mass spectrometry analysis (TPD-MS) to study the features observed during these thermal decompositions. Differential thermal analysis (DTA) in combination with X-ray diffraction analysis (XRD) were used to investigate the possibility of a solid state chemical reaction between the solid products originated from the thermal decomposition of the pre-adsorbed species and the TiO₂. On the basis of our results, various characteristic features of these thermal decomposition reactions will be discussed.This work was supported by JUNTA DE ANDALUCIA (financial support for research groups/1990).     

Effect of substituents (NH_2,OH,F) on structures and stability of lithofluorosilylenoids

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Significance of Non-isothermal Kinetic Data. A statistical study

Arrhenius parameters values, in non-isothermal kinetic vaporisation processes for a series of compounds with related structures, have been calculated. This was made using a method of calculation that allows to find the most probable vaporisation mechanisms. According to this method DTG curves were compared with some theoretical ones reported in literature, whose shape results to be only a function of the mechanisms. In this way the choice of the mathematical functions which can be inserted in the kinetic equations, was influenced by the shape of the DTG plots and other thermal analysis signals thus allowing to choose the most probable mechanisms. The kinetic parameters derived from these mechanisms were compared, using statistical analysis, with those obtained from another method of calculation based on ‘a priori’ vaporisation mechanism chosen for the investigated liquid–gas transition. The standard deviations of the slope and of the intercept, together with the standard deviation and the square correlation coefficient (r ²) of the linear regression equations related to the mechanisms of the two methods were calculated. Student t-test, Fisher F-test, confidence intervals (c.i.) and residuals valueswere also given. Statistical analysis shows that the mechanisms obtained with the former method (diffusive and geometrical models) and the related Arrhenius parameters result to be more significant (in terms of probability) than the corresponding quantities of the latter for which a first-order model was chosen. This revised version was published online in August 2006 with corrections to the Cover Date.     

垂直水声通信中的伪随机序列精确定时算法*

针对垂直水声通信中时变多普勒引起的定时偏差问题,研究一种基于伪随机序列的迭代定时估计及补偿算法。该方法利用伪随机序列作为同步信号,分三步估计时变多普勒：采用低复杂度的模糊函数法粗补偿接收信号内的平均多普勒;通过迭代插值法实现残留时变多普勒的精确估计及补偿;利用基于信道相关函数的相位信息,纠正均衡后信号的偏转相位。为实现高阶海试数据的有效解调,采用基于伪随机序列均方误差的多通道加权合并方式,获得空间分集增益。仿真及海试数据处理结果证明所提方法具有良好的时变多普勒估计及补偿性能,同时对30个通道内的1024QAM数据进行合并处理,在500 m的通信距离下,误码率为0.04,信道容量达到7.6 bits/symbol。与传统数据帧结构相比,无需使用线性调频信号,可以提高有效数据传输率。     

Optimal Energy-Storage Configuration for Microgrids Based on SOH Estimation and Deep Q-Network

Energy storage is an important adjustment method to improve the economy and reliability of a power system. Due to the complexity of the coupling relationship of elements such as the power source, load, and energy storage in the microgrid, there are problems of insufficient performance in terms of economic operation and efficient dispatching. In view of this, this paper proposes an energy storage configuration optimization model based on reinforcement learning and battery state of health assessment. Firstly, a quantitative assessment of battery health life loss based on deep learning was performed. Secondly, on the basis of considering comprehensive energy complementarity, a two-layer optimal configuration model was designed to optimize the capacity configuration and dispatch operation. Finally, the feasibility of the proposed method in microgrid energy storage planning and operation was verified by experimentation. By integrating reinforcement learning and traditional optimization methods, the proposed method did not rely on the accurate prediction of the power supply and load and can make decisions based only on the real-time information of the microgrid. In this paper, the advantages and disadvantages of the proposed method and existing methods were analyzed, and the results show that the proposed method can effectively improve the performance of dynamic planning for energy storage in microgrids.     

Error Performance of Amplitude Shift Keying-Type Asymmetric Quantum Communication Systems

We propose an amplitude shift keying-type asymmetric quantum communication (AQC) system that uses an entangled state. As a first step toward development of this system, we evaluated and considered the communication performance of the proposed receiver when applied to the AQC system using a two-mode squeezed vacuum state (TSVS), the maximum quasi-Bell state, and the non-maximum quasi-Bell state, along with an asymmetric classical communication (ACC) system using the coherent state. Specifically, we derived an analytical expression for the error probability of the AQC system using the quasi-Bell state. Comparison of the error probabilities of the ACC system and the AQC systems when using the TSVS and the quasi-Bell state shows that the AQC system using the quasi-Bell state offers a clear performance advantage under specific conditions. Additionally, it was clarified that there are cases where the universal lower bound on the error probability for the AQC system was almost achieved when using the quasi-Bell state, unlike the case in which the TSVS was used.     

Positions and Widths of Anticrossings for Potassium Rydberg Stark States

The B-spline expansion technique is applied to study the anticrossings for potassium Rydberg states in a static electric field. The results of our calculation indicate that the antierossings are caused mainly by the core interaction or by the fine structure interaction. Our results for the positions and the widths of the anticrossings are in good agreement with experimental data.     

氦原子及类氦离子基态的二参数变分法研究

提出了一种计算氦原子及类氦离子基态能量和波函数的二参数变分法,包括试探波函数的设计和基态能量表达式的推导,并用Mathematica 5.0软件的优化计算功能方便快捷地计算出基态能量,将计算结果与实验结果和部分所列文献的结果进行对比.结果表明,本文所得精度较高,变分参数个数较少.同时强调交换对称性和量子态的交缠在双电子原子体系问题中的重要性.