Studies on the structure of tricyclohexyltin-2-(1,2-dithioethylene)methylene-3-oxo-5-aryl-4-pentenicate

Three title compounds were prepared and the structure of title compound 2 was characterized by IR, H-1 NMR, C-13 NMR, Sn-119 NMR spectroscopy and the crystal structure of compound 2a was determined by X-ray analysis with the final R indices[I >2 sigma (I)] R-1 = 0.0350 and R-2,R-omega = 0.0888. The crystal of compound 2a belongs to triclinic system, space group P1 with a = 1.0598(6) nm, b = 1.307 4(10) nm, c = 1.378 6(10) nm, alpha = 62.666(7)degrees, beta = 72.530(2)degrees, gamma = 80. 680(2)degrees, V = 1.618 0 nm(3), D-x = 1. 444 g (.) cm(-3), Z = 1, F (000) = 728. The bond length of Sn1-O1 is 0. 2076 nm and Sn1 . . . O2 distance is 0.301 3 nm. The coordination about the tin atom can be considered as a distorted tetrahedral. The detail values of H-1 NMR, C-13 NMR, Sn-119 NMR, (2)J(119Sn-1H) and J(119Sn-13C) were obtained. delta (119Sn) = 23.836, (2)J(119Sn-1H) = 88.0 Hz, (1)J(119Sn-13C) = 347.1 Hz, (2)J(119Sn-13C) = 45.6 Hz.

A new dinuclear molybdenum(V)-sulfur complex containing citrate ligand: synthesis and characterization of K2.5Na2NH4[Mo2O2S2(cit)(2)].5H(2)O

The complex, K2.5Na2NH4[Mo2O2S2(cit)(2)]. 5H(2)O (1), was obtained by crystallization from a solution of (NH4)(2)MoS4, potassium citrate (K(3)cit) and hydroxyl sodium in methanol and water under an atmosphere of pure nitrogen at ambient temperature. The crystals are triclinic, space group , a = 7.376 (3)Angstrom, b = 14.620 (2) Angstrom, c = 14.661 (1) Angstrom, alpha = 71.10 (1)degrees, beta = 81.77 (1)degrees, gamma = 78.27(2)degrees, R = 0.0584 for 2545 observed (I > 2 sigma (I)) reflections. Single crystal structure analysis reveals that citrate ligand coordinated to molybdenum atom through two carboxylato oxygens and one deprotonated hydroxyl oxygen together with two bridging sulfur atoms and a terminal oxygen atom completes distorted coordination octahedron around each molybdenum atom. Principal dimensions are: Mo = O-t, 1.707 Angstrom (av); Mo-S-b, 2.341 Angstrom (av); Mo-O-(hydroxyl), 2.021 Angstrom (av); Mo-O(alpha-carboxyl), 2.1290 Angstrom (av) and Mo-O(beta-carboxyl), 2.268(av) Angstrom. IR spectrum is in agreement with the structure.

双晶晶界在高温下的热稳定性的分子动力学研究

晶界结构在高温下的热稳定性问题是一个长期争论而又未能解决的问题，其争论的焦点是：在远低于熔点的温度下，晶界结构是否发生了可观察到的无序化，即是否存在一个远低于熔点的结构转化温度。为了能澄清这一争论，本文系统地研究了晶界结构的热稳定性。为了消除相互作用势的影响和系统误差，本文首先采用Morse势和经验多体势分别对铝、铜单晶的熔化过程进行了分子动力学模拟。在平衡态下，通过计算表征结构无序化的静态结构因子、径向分布函数和单晶原子位形图，获得了铝、铜单晶的熔点，结果表明：多体势计算的铝和铜的单晶熔点更接近实验值。因此，采用经验多体势应用分子动力学方法分别模拟了铝、铜Σ3、Σ5、Σ9、Σ11、Σ19、Σ33六种对称倾侧双晶晶界晶界结构由有序向无序转化的过程，计算了平衡态下的表征结构无序化的静态结构因子、径向分布函数和晶界原子位形图并将多体势获得的铝、铜单晶熔点作为晶界结构转化温度的约化熔点，获得了铝、铜Σ3、Σ5、Σ9、Σ11、Σ19、Σ33六种对称倾侧双晶晶界结构的转化温度和熔点，结果表明：1．Σ5、Σ9、Σ11、Σ19、Σ33五种对称倾侧双晶晶界均在远低于单晶熔点温度时，晶界结构发生了可观察到的无序化，而且双晶晶界结构的转变温度相差不大，双晶晶界熔点也低于单晶熔点。2．Σ3晶界在温度远低于熔点时，其晶界结构没有发生可观察到的无序化；Σ3晶界的转化温度与单晶熔点接近。所以，可以认为Σ3晶界不存在转化温度。这是由于Σ3晶界为共格孪晶，具有较低的能量。综上所述，除Σ3共格孪晶外，在远低于熔点温度下，晶界结构发生了可观察到的无序化，即：存在一个远低于熔点的转化温度，此时其静态结构因子约为0.5左右；晶界结构的熔点均低于单晶熔点，此时其静态结构因子约为0.15左右。从全文模拟结果可以看出，静态结构因子、径向分布函数、晶界原子位形图三种方法在确定晶界的结构转化温度和熔点时，静态结构因子是最有效、最准确的定量方法。

零知识证明的两种变体与非延展性质的研究

零知识证明已经成为密码协议设计中一个非常重要的工具，它的发展也对计算复杂性的发展有着极为深远的影响。本文研究了零知识证明的两种变体和零知识证明的非延展性质。 文中所研究的零知识证明的两种变体是指Pass在EUROCRYPT'03上提出来的$n^{poly(logn)}$-模拟的证明和他在CRYPTO'03上提出来的公共参考串模型下的可否认零知识。对这两种变体，得到了如下结果： （1）基于抵抗亚指数线路的单向置换的存在性，构造了5-轮的高效并发的$n^{poly(logn)}$-模拟的知识论证系统。该方案使用了普通的$\Sigma$-协议作为工具。在EUROCRYPT'03中，使用了特殊的诚实验证者完全零知识（我们称之为完全$\Sigma$-协议）来构造4-轮$n^{poly(logn)}$-完全模拟的知识论证系统。这个构造是基于无爪函数的存在性的，并且它在并发合成下的封闭性紧紧依赖于$\Sigma$-协议的完全模拟性质。在EUROCRYPT'03的方案中，若使用普通的$\Sigma$-协议代替完全$\Sigma$-协议作为构造模块，得到的协议在并发合成下未必封闭。 （2）给出了公共参考串模型下的可否认零知识的一个正面结果，即：从$\Sigma$-协议到公共参考串模型下的可否认零知识的高效转化。由Pass给出的关于非平凡语言的公共参考串模型下的可否认零知识的轮数下界可知，该 转化取得了最优的轮效率。另外，转化前后增加的通信复杂度比较低。 关于非延展零知识，我们的工作主要是对现有的非延展的非交互零知识证明方案进行分析和简化。另外，引入了实例依赖的可验证随机函数（简写为InstD-VRF）这一新工具来构造非延展的非交互零知识协议。 得到的结果如下： （1）利用签名方案构造非延展的非交互零知识协议： 把Garay等人在EUROCRYPT'03中给出的公共参考串模型下的3-轮并发非延展零知识论证转化成了健壮的非交互零知识论证系统。一方面，与Garay的方案相比，在相同的模型下，提高了轮效率。另一方面，和现有的健壮非交互零知识方案相比，新方案中证明的长度比较短，并且归约计算的速度比较快。 （2）利用“隐藏地选取不可拷贝的集合”技术构造非延展的非交互零知识协议：对De Santis等给出的基于“隐藏地选取不可拷贝的集合”（hidden unduplicatable set selection）技术的方案做了如下简化：去掉了公共参考串中的冗余部分，缩短了公共参考串中部分随机串的长度，同时简化了两个子协议中所要证明的定理。这使得证明过程中的归约效率有所提高，同时缩短了证明的长度。 （3）利用InstD-VRF构造模非延展的非交互零知识证明：以InstD-VRF为工具，构造了比较简单的非延展的非交互零知识证明。实际上，由于InstD-VRF的构造方法有很多种，这个方案可以看成是构造非延展的非交互零知识证明的一个框架。在某种程度上，利用个框架，可以把构造高效的非延展的非交互零知识证明问题归结为构造高效的InstD-VRF的问题。

Characteristics of plasma induced by interaction of a free-oscillated laser pulse with a coal target in air and combustible gas

Plasma in the air is successfully induced by a free-oscillated Nd:YAG laser pulse with a peak power of 10(2-3) W. The initial free electrons for the cascade breakdown process are from the ablated particles from the surface of a heated coal target, likewise induced by the focused laser beam. The laser field compensates the energy loss of the plasma when the corresponding temperature and the images are investigated by fitting the experimental spectra of B-2 Sigma(+) -> X-2 Sigma(+) band of CN radicals in the plasma with the simulated spectra and a 4-frame CCD camera. The electron density is estimated using a simplified Kramer formula. As this interaction occurs in a gas mixture of hydrogen and oxygen, the formation and development of the plasma are weakened or restrained due to the chaining branch reaction in which the OH radicals are accumulated and the laser energy is consumed. Moreover, this laser ignition will initiate the combustion or explosion process of combustible gas and the minimum ignition energy is measured at different initial pressures. The differences in the experimental results compared to those induced by a nanosecond Q-switched laser pulse with a peak power of 10(6-8) W are also discussed. (C) 2009 Professor T. Nejat Veziroglu. Published by Elsevier Ltd. All rights reserved.

gamma cross section in p plus p collisions at root s=200 GeV

We report on a measurement of the gamma(1S + 2S + 3S) -> e(+)e(-) cross section at midrapidity in p + p collisions at root s = 200 GeV. We find the cross section to be 114 +/- 38(stat + fit)(-24)(+23)(syst) pb. Perturbative QCD calculations at next-to-leading order in the color evaporation model are in agreement with our measurement, while calculations in the color singlet model underestimate it by 2 sigma. Our result is consistent with the trend seen in world data as a function of the center-of-mass energy of the collision and extends the availability of gamma data to RHIC energies. The dielectron continuum in the invariant-mass range near the gamma is also studied to obtain a combined yield of e(+)e(-) pairs from the sum of the Drell-Yan process and b-(b) over bar production.

Synthesis, structure and photochromic properties of a novel 1,6-hexanediamine trimolybdate supramolecular compound

A novel supramolecular compound 1,6-hexanediamine trimolybdate ((C6H18N2[Mo3O10], denoted as HDAMo) has been synthesized by a hydrothermal method and its structure has been characterized by elemental analyses, Fourier transform infrared (FT-IR) spectra, single-crystal X-ray diffraction (XRD) technique. This single crystal compound consists of protonated 1,6-hexanediamine (HDA) cations and polyoxometalate [Mo3O10](2-) anions. Its crystal structure belongs to monoclinic system (space group P2(1)/n) with a = 7.7508(14), b = 11.467(2), c = 16.167(3) angstrom, beta = 92.689(3)degrees, V = 143 5.3(5) angstrom(3), Z = 4 and D-ealc = 2.619 g cm(-3). The final statistics based on F-2 are GOF = 0.980, R-1 = 0.0261 and wR(2) = 0.0506 for I > 2 sigma(I). XRD analysis revealed that in the crystal structure of HDAMo, novel infinite [Mo3O10](2-) chains parallel to a axis are made up of distorted MoO6 octahedra connected by corners and edges. The protonated HDA cations occupy channels formed by [Mo(3)O3(10)](2-) Chains and exhibit strong hydrogen bond interactions to terminal and bridging oxo groups of the chains. The [Mo3O10](2-) chains linked through protonated HAD cations formed a one-dimensional network. The HDAMo compound shows novel photochromic properties, i.e., its color changes from white to reddish brown gradually under UV irradiation. XRD, FT-IR, ESR spectra and XPS are used to investigate the photochromic behavior of the compound.

Electronic structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) molecules by density functional theory

Equilibrium geometries, vibrational frequencies, and dissociation energies of the transition metal carbonyls MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) were studied by use of diverse density functional methods B3LYP, BLYP, B3P86, B3PW91, BHLYP, BP86, and PBE1PBE. It was found that the ground electronic state is (6)Sigma(+) for NbCO and TaCO, (2)Sigma(+) for RhCO,(2)Delta for IrCO, and (1)Sigma(+) for PdCO and PtCO, in agreement with previous theoretical studies. The calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy. For most of the molecules, the predicted bond distance is in agreement with experiments and previous theoretical results. BHLYP is the worst method in reproducing the experimental results compared with the other density functional methods for the title molecules.

Synthesis and structure of a novel mononuclear tungsten (VI) citrato complex, (NH4)(3)[Li(H2O)(3)WO3(C6H4O7)]

The first mononuclear tungsten-citrato complex, (NH4)(3)[Li(H2O)(3)WO3(C6H4O7)] (1) has been prepared by the reaction of ammonium tetrathio tungstate and lithium citrate in CH3OH - H2O solution at pH 8.2. There are two crystallographically independent anions in the asymmetric crystallographic unit. The crystal structure of the title compound (triclinic, space group P (1) over bar, a = 6.901(1), b = 15.136(3), c = 16.107(3) Angstrom, alpha = 75.85(3), beta = 89.89(3), gamma = 89.97(3), V = 1631.4(6) Angstrom (3), R = 0.068, R-w = 0.1674 for 3878 reflections with I > 2 sigma (1)), reveals that in the compound a tungsten atom is coordinated to a fully deprotonated citrate as a tridentate ligand and three terminal oxygen atoms to form a distorted coordination octahedron.

Crystal structure of mixed sodium-potassium paradodecatungstate 6-hydrate

The crystal structure of K7Na3[H2W12O42]3 . 6H(2)O was determined by X-ray crystallography,and refined to R=0.0864 based on 7024 observed reflections (I>2 sigma(I)). The crystallographic parameters are a=11.755(2), b=13.0493(3), c=16.289(3) Angstrom; alpha=77.13(3)degrees, beta=82.92(3)degrees, gamma=89.65(3)degrees, triclinic, space group, P (1) over bar, V=2416.7(8) Angstrom(3), Z=2, M-r=3330.98, D-cal=4.578Mg/m(3), F(000)=2904; mu (MoK alpha)=29.170mm(-1), T=293K. Two independent polyanions are centered respectively at 1,1,1/2 and 1/2, 1/2, 0, approximately perpendicular to each other with dihedral angle between the equatorial planes of the molecules at 96 degrees. K+ and Na+ respectively occupy the clefts of the two discrete polyanions.

高阶无静差采样控制系统的动态综合

本文利用“最小响应法”给出了 N≥2阶无静差采样控制系统的设计公式.作者指出:对于某类闭环控制系统,在给定阶跃响应最大超调量σ_(max)的条件下,可以找出最佳比值T/T_(T 为系统的采样周期,T_(?)为对象的不便克服的等效小时间常数之和),使系统获得相应阶最大误差系数 K_(N+1),从而可使系统达到快速精密的控制指标。为了在工程设计中应用方便,文中还给出了二至六阶无静差的σ_(max),T/T_(?),K_(N+1)T(?)最佳参数组,使得这类闭环控制系统的设计最佳化和简易化.

General SU(2)(L) x SU(2)(R) x U(1)(EM) sigma model with external sources, dynamical breaking and spontaneous vacuum symmetry breaking

We give a general SU(2)(L) x SU(2)(R) x U(1)(EM) sigma model with external sources, dynamical breaking and spontaneous vacuum symmetry breaking, and present the general formulation of the model. It is found that sigma and pi(0) without electric charges have electromagnetic interaction effects coming front the internal structures. A general Lorentz transformation relative to external sources J(gauge) - (J(A mu) J(A mu)(kappa)) derived, using the general Lorentz transformation and the four-dimensional current of nuclear matter of the ground si ate with J(gauge) = 0, we give the four-dimensional general relations between the different currents of nuclear matter systems with J(gauge) not equal 0 and those with J(gauge) = 0. The relation of the density's coupling with external magnetic field is derived, which conforms well to dense nuclear matter in a strong magnetic field. We show different condensed effects in strong interaction about fermions and antifermions, and give the concrete scalar and pseudoscalar condensed expressions of sigma(0) and pi(0) bosons. About different dynamical breaking and spontaneous vacuum symmetry breaking, the concrete expressions of different mass spectra are obtained in field theory. This paper acquires the running spontaneous vacuum breaking value sigma'(0), and obtains the spontaneous vacuum breaking in tenus of the running sigma'(0), which make nucleon, sigma, and pi particles gain effective masses. We achieve both the effect of external sources and nonvanishing value of the condensed scalar and pseudoscalar paticles. It is deduced that the masses of nucleons, sigma and pi generally depend on different external sources.

Quantum and variational monte-carlo interaction potentials for li2 (x1-sigma-g+)

Optimized trial functions are used in quantum Monte Carlo and variational Monte Carlo calculations of the Li₂(X ¹Σ⁺_g) potential curve. The trial functions used are a product of a Slater determinant of molecular orbitals multiplied by correlation functions of electron—nuclear and electron—electron separation. The parameters of the determinant and correlation functions are optimized simultaneously by reducing the deviations of the local energy E_L (E_L  Ψ⁻¹_THΨ_T, where Ψ_T denotes a trial function) over a fixed sample. At the equilibrium separation, the variational Monte Carlo and quantum Monte Carlo methods recover 68% and 98% of the correlation energy, respectively. At other points on the curves, these methods yield similar accuracies.

Growth of zero-mean-shear turbulent-mixed layer with suspended particles in a 2-layer fluid system

The growth behaviour of zero-mean-shear turbulent-mixed layer containing suspended solid particles has been studied experimentally and analysed theoretically in a two-layer fluid system. The potential model for estimating the turbulent entrainment rate of the mixed layer has also been suggested, including the results of the turbulent entrainment for pure two-layer fluid. The experimental results show that the entrainment behaviour of a mixed layer with the suspended particles is well described by the model. The relationship between the entrainment distance and the time, and the variation of the dimensionless entrainment rate E with the local Richardson number Ri1 for the suspended particles differ from that for the pure two-layer fluid by the factors-eta-1/5 and eta-1, respectively, where eta = 1 + sigma-0-DELTA-rho/DELTA-rho-0.

A direct digital frequency synthesizer with fourth-order phase domain Delta Sigma noise shaper and 12-bit current-steering DAC

This paper presents a direct digital frequency synthesizer (DDFS) with a 16-bit accumulator, a fourth-order phase domain single-stage Delta Sigma interpolator, and a 300-MS/s 12-bit current-steering DAC based on the Q(2) Random Walk switching scheme. The Delta Sigma interpolator is used to reduce the phase truncation error and the ROM size. The implemented fourth-order single-stage Delta Sigma noise shaper reduces the effective phase bits by four and reduces the ROM size by 16 times. The DDFS prototype is fabricated in a 0.35-mu m CMOS technology with active area of 1.11 mm(2) including a 12-bit DAC. The measured DDFS spurious-free dynamic range (SFDR) is greater than 78 dB using a reduced ROM with 8-bit phase, 12-bit amplitude resolution and a size of 0.09 mm(2). The total power consumption of the DDFS is 200)mW with a 3.3-V power supply.