含能材料的密度、爆速、爆压和静电感度的理论研究

用密度泛函理论(DFT) B3LYP方法, 在6-31G*基组水平下, 全优化计算了系列硝胺类和硝基芳烃类爆炸物的几何构型, 用Monte-Carlo方法和自编程序, 基于0.001 e•bohr^－3等电子密度面所包围的体积空间求得分子平均摩尔体积(V)和理论密度(ρ). 用Kamlet-Jacobs方程基于理论密度(ρ)和PM3计算生成焓(ΔH_f)估算标题物的爆速(D)和爆压(p), 发现多环硝胺类化合物的爆轰性能优于芳烃硝基类化合物, 故此, 在寻求高能量密度材料(HEDM)时, 我们应特别关注多环硝胺化合物. 与ρ和D文献值比较, 表明本理论计算方法和结果是适用可靠的. 将爆速(D)和爆压(p)计算值与静电感度实验值(E_ES)进行比较和关联, 发现: 若对化合物进行细致分类讨论, 则它们之间存在较好的线性关系. 据此建议, 在含能材料分子设计中, 可通过理论计算爆轰性质(D或p)去预估难以定量求得或尚未合成的含能材料的静电火花感度值(E_ES). 此外, 我们还讨论了取代基对ρ, D和p的影响, 也有助于分子设计.     

Copolymer of Di (methacryloyloxymethyl) naphthalene and divinylbenzene as a column packing for high-performance liquid chromatography

Summary A new porous polyaromatic ester packing was synthetized for high performance liquid chromatography. The relationship between retention and chain length of the members of homologous series of alkylbenzenes, N-alkylanilines, alkylarylethers, alkylbenzoates and alkylarylketones on this new stationary phase using different eluents was investigated. Using the alkylarylketone scale the retention indices of the homologues and test compounds were calculated. The results were compared with those obtained for poly (styrene-divinylbenzene) polymers. For both types of packing the first members of each homologous series gave non-linear behaviour. The methylene group index increments are different for the studied homologous series; thus there is no simple additivity of the retention indices. The efficiency of the porous polymeric columns is a function of the capacity factor of the solute and the organic component of the eluent.     

(Mn1−xPbx)Pb10+ySb12−yS26−yCl4+yO, a new oxy-chloro-sulfide with ∼2 nm-spaced (Mn,Pb)Cl4 single chains within a waffle-type crystal structure

The new oxy-chloro-sulfide (Mn_1−xPb_x)Pb_10+ySb_12−yS_26−yCl_4+yO (x ∈ [0.2-0.3]; y ∈ [0.3-1.6]) was synthesized by dry way at 500-600 °C. A single crystal ∼Mn_0.7Pb_11.0Sb_11.3S_25.3Cl_4.7O indicates a monoclinic symmetry, space group C2/m, with a = 37.480(8), b = 4.1178(8), c = 18.167(4) Å, β = 106.37(3)°, V = 2690.2(9) Å³, Z = 2. Its crystal structure was determined by X-ray single crystal diffraction, with a final R = 5.11%. Modular analysis of the crystal structure reveals a “waffle” architecture, where complex rods with lozenge section delimitate an internal channel filled by a single chain of (Mn_0.7Pb_0.3)Cl₆ octahedra connected by opposite edges. Minimal inter-chain distances are close to 18 Å. The rod wall, two-atom thick, presents, in alternation with S atoms, Pb or (Pb,Sb) cations with prismatic coordination in the internal atom layer, while the external atom layer is constituted exclusively by Sb cations with dissymmetric square pyramidal coordination. A (Pb,Sb)₂S₂ fragment connects two successive rods along (2 0 1) to form a waffle-type palissadic layer. The unique O position, half filled, presents the same environment than the isolated O positions in the oxy-sulfide Pb₁₄Sb₃₀S₅₄O₅, or oxy-chloro-sulfides Pb₁₈Sb₂₀S₄₆Cl₂O and (Cu,Ag)₂Pb₂₁Sb₂₃S₅₅ClO. This compound belongs to a pseudo-homologous series of chalcogenides with waffle structure, ordered according to the size of their lozenge shape channel. Such a complex senary compound of the oxy-chloro-sulfide type illustrates the structural competition between three cations, on one hand, and, on the other hand, three anions. This compound is of special interest regarding the 1D distribution of magnetic Mn²⁺ atoms at the ∼2 nm scale.     

Hole doping and superconductivity characteristics of the s=1, 2 and 3 members of the (Cu,Mo)-12s2 homologous series of layered copper oxides

Superconductivity characteristics have been systematically evaluated for a two-CuO₂-plane copper oxide system, (Cu,Mo)-12s2, upon increasing the number of fluorite-structured layers, s, between the two CuO₂ planes. Essentially single-phase samples of (Cu_0.75Mo_0.25)Sr₂YCu₂O_7+δ (s=1), (Cu_0.75Mo_0.25)Sr₂(Ce_0.45Y_0.55)₂Cu₂O_9+δ (s=2) and (Cu_0.75Mo_0.25)Sr₂(Ce_0.67Y_0.33)₃Cu₂O_11+δ (s=3) were synthesized through a conventional solid-state route in air. To make the samples superconductive an additional high-pressure oxygenation (HPO) treatment was required. Such treatment (carried out at 5 GPa and 500 °C in the presence of 75 mol% Ag₂O₂ as an oxygen source to maximize the T_c) compressed the crystal lattice for the three members of the (Cu_0.75Mo_0.25)-12s2 series equally, i.e., by 0.01 Å for the a parameter and by 0.07 Å for the c parameter per formula unit. From both Cu L-edge and O K-edge XANES spectra the s=1 sample was found to possess the highest overall hole-doping level among the HPO samples. Accordingly it exhibited the best superconductivity characteristics. With increasing s, both the T_c (s=1: 88 K, s=2: 61 K, s=3: 53 K) and H_irr values got depressed, being well explained by the trend of decreasing CuO₂-plane hole concentration with increasing s as revealed from O K-edge XANES spectra for the same samples. Hence, the present results do not suggest any significant (negative) impact on the superconductivity characteristics from the gradually thickened fluorite-structured block itself.     

Linguistic modelling and information coarsening based on prototype theory and label semantics

The theory of prototypes provides a new semantic interpretation of vague concepts. In particular, the calculus derived from this interpretation results in the same calculus as label semantics proposed by Lawry. In the theory of prototypes, each basic linguistic label L has the form ‘about P’, where P is a set of prototypes of L and the neighborhood size of the underlying concept is described by the word ‘about’ which represents a probability density function δ on [0,+∞). In this paper we propose an approach to vague information coarsening based on the theory of prototypes. Moreover, we propose a framework for linguistic modelling within the theory of prototypes, in which the rules are concise and transparent. We then present a linguistic rule induction method from training data based on information coarsening and data clustering. Finally, we apply this linguistic modelling method to some benchmark time series prediction problems, which show that our linguistic modelling and information coarsening methods are potentially powerful tools for linguistic modelling and uncertain reasoning.     

Multi-variable Poincaré series of algebraic curve singularities over finite fields

Let be the local ring at a singular point of a geometrically integral algebraic curve defined over a finite field, and let m be the number of branches centered at the curve singularity. By encoding cardinalities of certain finite sets of ideals, we associate to each pair of ideal classes of a power series in m variables with integer coefficients, which can be represented by an integral within the framework of harmonic analysis. We prove that partial local zeta functions can be expressed in terms of these multi-variable power series. The main objective of this paper is to investigate the properties of these series, and to provide in this way a deeper insight into the nature of local zeta functions.      

Density results with linear combinations of translates of fundamental solutions

In the present work, we investigate the approximability of solutions of elliptic partial differential equations in a bounded domain Ω by linear combinations of translates of fundamental solutions of the underlying partial differential operator. The singularities of the fundamental solutions lie outside of . The domains under consideration may possess holes and they are required to satisfy a rather mild boundary regularity requirement, namely the segment condition. We study approximations with respect to the norms of the spaces and the spaces of uniformly Hölder continuous functions , and we establish density and non-density results for elliptic operators with constant coefficients. We also provide applications of our density results related to the method of fundamental solutions and to the theory of universal series.     

火灾的周期性波动规律及其应用

分析中国火灾的历年统计数据,发现中国火灾发生规律同时具有增长趋势性和周期波动性特征.借助于M ATLAB软件,根据2000-2006年中国火灾统计数据,分别建立了火灾24小时发生起数的(1)趋势灰色预测与周期波动指数相乘的组合预测模型和(2)二次曲线趋势与Fourier级数叠加的组合预测模型,两个模型(预测值与实际值)的平均相对误差都小于0.09.研究结论为消防研究、消防部门决策提供科学依据.     

ζ（3）的级数公式

给出ζ（3）的计算公式ζ（3）=π^2/7[1-4∑n=1^∞ζ（2n）/（2n＋1）（2n＋2）2^2n].     

On Twisted Fourier Analysis and Convergence of Fourier Series on Discrete Groups

We study norm convergence and summability of Fourier series in the setting of reduced twisted group C ^*-algebras of discrete groups. For amenable groups, Følner nets give the key to Fejér summation. We show that Abel-Poisson summation holds for a large class of groups, including e.g. all Coxeter groups and all Gromov hyperbolic groups. As a tool in our presentation, we introduce notions of polynomial and subexponential H-growth for countable groups w.r.t. proper scale functions, usually chosen as length functions. These coincide with the classical notions of growth in the case of amenable groups.