X-ray and high resolution selenium-77 solid state NMR spectroscopy as complementary probes to structural studies of organophosphorus diselenides

high resolution solid state NMR spectroscopy was employed to study structural properties of bis(diisopropoxyphosphorothioyl) diselenide 1 and bis(dineopentoxyphosphorothioyl) diselenide 2. The principal elements T_ii of effective dipolar/chemical shift tensor were calculated from spinning sideband intensities employing the WIN-MAS program. The values of anisotropy and asymmetry parameters reflect the distortion of the selenium environment. It was found that the T₃₃ component mostly contributes to changes in the isotropic chemical shifts. CP/MAS experiments were used to decide the assignment of space group by counting the number of crystallographically unique selenium centers in the unit cell. Crystals of diselenide 1 are triclinic, space group P with a=8.485(3) Å, b=8.508(1) Å, c=8.511(2) Å, =98.835(15)°, β=111.653(24)°, γ=93.524(21)°, V=559.5(3) ų, D_c=1.544(2) g/cm³ and Z=1. Refinement using 2222 reflections for 157 variables gives R=0.037. Crystals of diselenide 2 are triclinic, space group P1 with a=9.1418(8) Å, b=9.1465(8) Å, c=9.9200(9) Å, =74.751(8)°, β=74.629(7)°, γ=82.216(7)°, V=769.7(1) ų, D_c=1.365(2) g/cm³ and Z=1. Refinement using 3316 reflections for 297 variables gives R=0.0272.     

Detecting heavy charged Higgs bosons at the LHC with triple b-tagging

We investigate the charged Higgs boson signal at the LHC using its dominant production and decay modes with triple b-tagging, i.e. , followed by leptonic decay of one W and hadronic decay of the other. We consider the continuum background from the associated production of with a b- or a light quark or gluon jet, which can be mis-tagged as b-jet. We reconstruct the top quark masses to identify the 3rd b-jet accompanying the pair, and use its p_T distribution to distinguish the signal from the background. Combining this with the reconstruction of the H^± mass gives a viable signature over two interesting regions of the parameter space – i.e. tanβ1 and m_t/m_b.     

Effective activation energy Ue(T,J,H) in textured Bi1.84Pb0.4Sr2Ca2Cu3Oy silver-clamped thick films

We have measured the resistivity of textured Bi_1.84Pb_0.4Sr₂Ca₂Cu₃O_y silver-clamped thick films as a function of temperature, current density ranging from 10 to 1×10³ A/cm² and magnetic field up to 0.3 T. We find that the effective activation energy U_e follows U_e(T,J,H)=U₀(1−T/T_p)^mln(J_c0/J)H⁻ with m=1.75 for Hab-plane and 2.5 for Hc-axis and =0.76 for Hab and 0.97 for Hc, for the current density regime above 100 A/cm², where T_p is a function of applied magnetic field and current density. This result suggests the effective activation energy U_e be correlated with the temperature, current density and magnetic field. The possible dissipative mechanisms responsible for the temperature, current density and magnetic field dependence of the effective activation energy are discussed.     

色散方程的一类具任意稳定性的显格式

本文对色散方程u_r=au_xxx构造了一类中间层包含四个结点,带两个参数m和θ的三层显式差分格式。当m和θ满足一定的关系时,其稳定性条件为|γ|≤(m+1)/(4(m-1))(|m|>1),从而当取m充分接近1时,可得到任意大的稳定性条件,并且保持截断误差阶不变。数值例子验证了理论分析的结果。     

Compensating for B1 inhomogeneity using active transmit power modulation

The effect of poor B₁ homogeneity on MRI images not only affects the appearance of the images, but produces difficulty in automated segmentation and in certain quantification methods. While improved RF coil design is the first line in reducing such artifact, compensation methods can significantly improve the quality of images.

Existing methods of compensation typically apply a filter during the image reconstruction. Here a method is presented that compensates for part of the inhomogeneity by actively modulating the RF transmit power as a function of slice position. The method is demonstrated both quantitatively on a phantom and qualitatively on a human brain.     

Crystal structure and phase transitions of [(C2H5)4N]6Bi8Cl30

A new [(C₂H₅)₄N]₆Bi₈Cl₃₀ crystal of the family of alkylammonium halogenobismuthates was grown. X-ray diffraction studies showed that the crystals are monoclinic, space group C2/m with a = 20.117(5), b = 12.682(3), c = 20.396(5) Å, β = 93.03(3), Z =2. The lattice consists of (C₂H₅)₄N⁺ cations and a new type of Bi₈Cl⁶⁻₃₀ anion. Dielectric studies revealed two closely-lying structural phase transitions around 241 K (on cooling). They were interpreted as due to a freezing of the rotational motions of tetraethylammonium cations.     

Mechanical,elastic, anisotropy,and electronic properties of monoclinic phase of m-Si_xGe_(3-x)N_4

The structural,mechanical,elastic anisotropic,and electronic properties of the monoclinic phase of m-Si_3N_4,mSi_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4are systematically investigated in this work.The calculated results of lattice parameters,elastic constants and elastic moduli of m-Si_3N_4and m-Ge_3N_4are in good agreement with previous theoretical results.Using the Voigt–Reuss–Hill method,elastic properties such as bulk modulus B and shear modulus G are investigated.The calculated ratio of B/G and Poisson’s ratio v show that only m-SiGe_2N_4should belong to a ductile material in nature.In addition,m-SiGe_2N_4possesses the largest anisotropic shear modulus,Young’s modulus,Poisson’s ratio,and percentage of elastic anisotropies for bulk modulus ABand shear modulus AG,and universal anisotropic index AUamong m-Si_xGe_(3-x)N_4(x=0,1,2,3.)The results of electronic band gap reveal that m-Si_3N_4,m-Si_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4 are all direct and wide band gap semiconducting materials.     

核磁共振碳谱研究:烷烃化学位移和(CSS)与分子路径指数矢量(VPM)

系统研究了核磁共振碳谱和化学位移规律及其定量构谱关系(QSSR).本文研究了一组十元素分子路径指数矢量VPM,并发现它与烷烃化学位移和CCS有良好线性相关性.采用多元线性回归进行准确估计与预测,结果优良.     

Anomalous magnetotransport phenomena in θ-(BEDT-TTF)2I3

Anomalous magnetotransport phenomena have been observed in θ-(BEDT-TTF)₂I₃ crystals at temperatures below 15 K. The magnetoresistance M : (1) is a linear function of the magnetic field H, (2) is not affected by the angle between the electric current and the magnetic field, (3) but depends on the magnetic field orientation with respect to the crystal axis. Magnetoresistance is expressed as M = (aH²_a + bH²_b + cH²_c)₀^-3/2/H in terms of H = (H_a, H_b, H_c), the zero field resistivity ₀, and parameters a, b, and c which are independent of temperature and magnetic field. We have found that b a > c. Magnetoresistance up to 40 is observed for H = 7T along the b-axis at T = 1.5K.     

改进的多分辨纹理图像分割算法

提出了一种改进的有监督纹理图像的分割算法。基于实际纹理图像是分割图像叠加了不规则噪声的假设,用被污染的高斯分布描述待分割的图像,并且利用多分辨模型得到代分辨层上的模型参数,从而实现由粗到细直到纹理图像的每个像素的分割。另外在禽域关联为先验信息利用上更为合理。所以这种方法不仅计算量小,而且分割结果也较为精确。     

幂函数型单势阱随机振动系统的广义随机共振

将线性随机振动系统中通常的简谐势阱推广为更一般的幂函数型势阱,得到幂函数型单势阱非线性随机振动系统.利用随机情形下的二阶Runge-Kutta算法研究了噪声强度、势阱参数和周期激励参数对系统稳态响应的一阶矩振幅和系统响应的稳态方差的影响.对决定势阱形状的势阱参数之一b历经b2,b2以及相当于简谐势阱的b=2等全部情况的研究表明:随噪声强度D的变化,系统稳态响应的一阶矩振幅可以在b2时出现非单调变化,即发生广义随机共振现象,而对通常的b=2简谐势阱以及b2的情况,则无该现象发生;随势阱参数的变化,系统稳态响应的一阶矩振幅以及系统响应的稳态方差也可以发生非单调变化.     

The CMSSM parameter space at large tanβ

We extend previous combinations of LEP and cosmological relic density constraints on the parameter space of the constrained MSSM, with universal input supersymmetry-breaking parameters, to large tanβ. We take account of the possibility that the lightest Higgs boson might weigh about 115 GeV, but also retain the possibility that it might be heavier. We include the most recent implementation of the b→sγ constraint at large tanβ. We refine previous relic density calculations at large tanβ by combining a careful treatment of the direct-channel Higgs poles in annihilation of pairs of neutralinos χ with a complete treatment of χ– coannihilation, and discuss carefully uncertainties associated with the mass of the b quark. We find that coannihilation and pole annihilations allow the CMSSM to yield an acceptable relic density at large tanβ, but it is consistent with all the constraints only if m_χ>140 (180) GeV for μ>0 (μ<0) for our default choices  GeV, m_t=175 GeV, and A₀=0.     

Collapse arrest in a two-dimensional Airy Gaussian beam and Airy Gaussian vortex beam in nonlocal nonlinear media

Propagation dynamics of a two-dimensional Airy Gaussian beam and Airy Gaussian vortex beam are investigated numerically in local and nonlocal nonlinear media. The self-healing and collapse of the beam crucially depend on the distribution factor b and the topological charge m. With the aid of nonlocality, a stable Airy Gaussian beam and an Airy Gaussian vortex beam with larger amplitude can be obtained, which always collapse in local nonlinear media. When the distribution factor b is large enough, the Airy Gaussian vortex beam will transfer into quasi-vortex solitons in nonlocal nonlinear media.     

Hamiltonian circle actions on symplectic manifolds and the signature

Let M be a symplectic manifold with a Hamiltonian circle action with isolated fixed points. We prove that σ (M) = b₀(M) − b₂(M) + b₄(M) − b₆(M) + … where σ (M) is the signature of M and b_i(M) is the ith Betti number of M.     

Effects of random subject rotation on optimised diffusion gradient sampling schemes in diffusion tensor MRI

The choice of the number (N) and orientation of diffusion sampling gradients required to measure accurately the water diffusion tensor remains contentious. Monte Carlo studies have suggested that between 20 and 30 uniformly distributed sampling orientations are required to provide robust estimates of water diffusions parameters. These simulations have not, however, taken into account what effect random subject motion, specifically rotation, might have on optimised gradient schemes, a problem which is especially relevant to clinical diffusion tensor MRI (DT-MRI). Here this question is investigated using Monte Carlo simulations of icosahedral sampling schemes and in vivo data. These polyhedra-based schemes, which have the advantage that large N can be created from optimised subsets of smaller N, appear to be ideal for the study of restless subjects since if scanning needs to be prematurely terminated it should be possible to identify a subset of images that have been acquired with a near optimised sampling scheme. The simulations and in vivo data show that as N increases, the rotational variance of fractional anisotropy (FA) estimates becomes progressively less dependent on the magnitude of subject rotation (), while higher FA values are progressively underestimated as increases. These data indicate that for large subject rotations the B-matrix should be recalculated to provide accurate diffusion anisotropy information.     

Pressure-induced superconducting ternary hydride H3SXe: A theoretical investigation

In general, heavy elements contribute only to acoustic phonon modes, which are less important for the superconductivity of hydrides. However, it was revealed that the heavier elements could enhance the phonon-mediated superconductivity in ternary hydrides. In the H₃S–Xe system, a novel H₃SXe compound was discovered by first-principle calculations. The structural phase transitions of H3SXe under high pressures were studied. The R-3m phase of H₃SXe was predicted to appear at pressures above 80 GPa, which transitions to C2/m, P-3m1, and Pm-3m phases at pressures of 90, 160, and 220 GPa, respectively. It has been anticipated that the Pm-3m-H₃SXe phase with a similar structural feature as that of Im-3m-H₃S is a potential high-temperature superconductor with a T_c of 89 K at 240 GPa. The T_c value of H₃SXe is lower than that of H₃S at high pressure. The “H₃S” host lattice of Pm- 3m-H₃SXe is a crucial factor influencing the T_c value. The Xe atoms could accelerate the hydrogen-bond symmetrization. With the increase of the atomic number, the T_c value linearly increases in the H₃S–noble-gas-element system. This indicates that the superconductivity can be modulated by changing the relative atomic mass of the noble-gas element.     

Glueballs as bound states of massive gluons

Recent work in both lattice and continuum QCD shows that the gauge field is massive. We investigate the bound states of massive gluons with a Schrödinger equation and find M(0⁺⁺) ≈ 2.3 m, M(0⁻⁺) ≈ 2.7 m, M(2⁺⁺) ≈ 3.2 m, where m is the gluon mass; we expect from this as well as earlier work that m ≈ 500 MeV. These glueballs have widths typical of allowed hadronic decays.     

α-and γ-irradiation of aqueous DNA solutions

A simple exposure system has been developed for -irradiation of aqueous DNA solutions, utilizing -particles from an ²⁴¹Am surface source emitting in vacuo. Care is taken for uniform irradiation of the liquid samples at a variety of dose-rates and reliable dosimetry. For -dosimetry simple but accurate analytical LET-energy and range-energy relations for liquid water are proposed. For γ dosimetry energy transfer by electrons is considered.     

Description peculiarities of viscous and elastic properties of dense molecular liquids on the basis of the model of Lennard-Jones (n−6) fluid

Results previously obtained in molecular dynamics experiment with Lennard-Jones (n−6) (L-J (n−6)) fluid were applied for the determination of viscous and elastic properties of real molecular fluids (shear viscosity coefficient and pressure). Parameters σ and of real liquids (liquid hydrocarbons) were determined by fitting p–ρ–T data of model fluids to experimental p–ρ–T data of real liquids. Using the data obtained in that way, parameters σ and viscous and elastic characteristics of real liquids were determined. The comparison of experimental and calculated viscous and elastic characteristics revealed lesser dependence of viscous properties from n in comparison with elastic properties.     

Structural,elastic, and vibrational properties of phase H:A first-principles simulation

Phase H(MgSiO_4H_2), one of the dense hydrous magnesium silicates(DHMSs), is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at～ 30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at ～ 30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A_(P0)= 14.7%,A_(S0)= 21.2%(P2/m symmetry) and A_(P0)= 16.4%, A_(S0)= 27.1%(Pm symmetry) at 0 GPa, and increase to A_(P30)= 17.9%,A_(S30)= 40.0%(P2/m symmetry) and A_(P30)= 19.2%, A_(S30)= 37.8%(Pm symmetry) at 30 GPa. The maximum V P direction for phase H is [101] and the minimum direction is [110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.