Intermolecular interaction potentials of methane－argon complex calculated using LDA approaches

The intermolecular interaction potential for methane－argon complex is calculated by local density approximation (LDA) approaches. The calculated potential has a minimum when the intermolecular distance of methane－argon complex is 6.75 a.u.; the corresponding depth of the potential is 0.0163eV which has good agreement with experimental data. We also have made a nonlinear fitting of our results for the Lennard-Jones (12-6) potential function and obtain that V(R)=143794365.332/R^{12}-3032.093 / R^6 (R in a.u. and V(R) in eV).     

Intermolecular Interaction Potentials of CH4-Ne Complex Calculated with Local Density Approximation Methods

The intermolecular interactions potentials for two configurations of CH4-Ne complex are calculated with localdensity approximation methods in the frame of density functional theory. It is found that the calculated potentialshave two minima when the distance between the carbon atom of CH4 and the Ne atom takes R = 5.80a.u.and 6.20a.u. for both the two configurations. For the edge configuration, the corresponding depth of thepotential is 0.0669536eV and 0.0671416eV. For the face configuration, the corresponding depth of the potentialis 0,0737956 eV and 0.0645506 eV. The global minimum occurs at R = 5.80 a.u. for the face configuration with adepth of the potential 0.0737956eV. The depths of our calculation are in better agreement with the experimentaldata than the quantum chemical calculation approach~ while the position of minimum potential for our calculationis underestimated.     

Current Density and Local Magnetic Field of Spontaneous Magnetization States in One-Dimensional Superconducting Corner Junction Arrays

Current density and local magnetic field of spontaneous magnetization states in one-dimensional superconducting connected corner-junction arrays have been analysed by solving the phase equation of the arrays. The solutions can be expressed by the Jacobian elliptic functions, which have been calculated numerically. Our results show that the corner fluxons with a fraction of half flux quantum are arranged in an antiferromagnetic fashion, which is In agreement with the recent experiments observed by Hilgenkamp et al. (Nature 422(2003)50). In addition,we present the magnetization flux of each corner junction in the array as a function of facet length.     

Analysis of Ar line spectra from indirectly-driven implosion experiments on SGII facility

This paper reports on the indirectly-driven implosion experiments on SGII laser facility in which Ar emission spectrum from Ar-doped D-filled plastic capsule is recorded with the crystal spectrometer. Spectral features of Ar Heβ line and its associated satellites are analysed to extract the electron temperature and density of the implosion core. Non local thermal equilibrium (NLTE) collisional-radiative atomic kinetics and Strark broadening line shape are included in the present calculation. By comparing the calculated spectrum with the measured one, the core electron temperature and density are inferred to be 700 eV and 2.5×10²³ cm^-3 respectively. With these inferred values of electron temperature and density, neutron yield can be estimated to agree with the measured value in magnitude despite of the very simple model used for the estimation.     

Local discontinuous Galerkin method for solving Burgers and coupled Burgers equations

In the current work, we extend the local discontinuous Galerkin method to a more general application system. The Burgers and coupled Burgers equations are solved by the local discontinuous Galerkin method. Numerical experiments are given to verify the efficiency and accuracy of our method. Moreover the numerical results show that the method can approximate sharp fronts accurately with minimal oscillation.     

基于多元局部多项式方法的混沌时间序列预测

根据Takens定理，把混沌时间序列构造为一组序列对，然后用多元局部多项式方法来预测其序列.这种核估计方法可以结合局域法与全局法的优点，使得预测的精度更高.仿真结果表明，该方法非常有效.     

普遍化范德华配分函数

对纯流体及其混合物的普遍化范德华配分函数的推导作系统阐述。由该配分函数可导出一些重要的状态方程、混合规则及活度系数模型。还分析了与密度有关的局部组成模型的低密度边界条件，从而可为建立新的局部组成模型及其应用于流体相平衡计算提供理论依据     

Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the XH3 molecules

Stretching vibrational band intensities of XH₃ (X=N, Sb) molecules are investigated employing three-dimensional dipole moment surfaces combined with the local mode Hamiltonian model.The dipole moment surfaces of NH₃ and SbH₃ are calculated with the density functional theory and at the correlated MP2 level,respectively. The calculated band intensities are in good agreement with the available experimental data. The contribution to the band intensities from the different terms in the polynomial expansion of the dipole moments of four group V hydrides (NH₃, PH₃,AsH₃ and SbH₃) are discussed. It is concluded that the breakdown of the bond dipole approximation must be considered. The intensity “borrowing” effect due to the wave function mixing among the stretching vibrational states is found to be less significant for the molecules that reach the local mode limit.     

Two-Dimensional Laguerre--Gaussian Asymmetric Soliton Family in Strongly Nonlocal Media

We demonstrate the existence of a broad class of higher-order Laguerre Gaussian asymmetric spatial optical solitons in strongly nonlocal nonlinear media. Furthermore, we discuss specific values （q = 0） of the modulation depth parameter for different rational values of the topological charge in detail. Our results show that higherorder asymmetry spatial sofiton family can exist in various forms, such as two-dimensional defect haff-solitons, asymmetric single-layer and multi-layer necklace solitons.     

近红外光谱监测体外循环手术中脑组织氧合状况的研究

体外循环手术中,为防止因脑氧供需失衡导致脑缺氧,就要实时监测患者局部脑组织的氧合状况,以根据其变化调整生理参数或采取应急手段。用该研究小组自行研制的近红外仪器(使用一个双波长的近红外光源和两个近红外检测器)监测心脏手术中患者的脑氧,可以求出局部脑组织血红蛋白浓度的变化,并根据稳态空间分辨光谱(SRS)算法求出局部脑组织的氧饱和度(rSO₂)。体外循环中用监护仪监测患者的混合静脉血氧饱和度(SvO₂)等生理参数。测得的血红蛋白浓度变化容易受到干扰,而rSO₂的抗干扰性能较好。rSO₂在整个手术过程中都可以监测到,而SvO₂只能在体外循环过程中监测到。多数患者rSO₂和SvO₂存在正向相关性,但二者的相关系数并不很高。这是因为SvO₂是大静脉的血氧饱和度,而测得的rSO₂反映局部脑组织的氧合状况,二者的生理意义不同。实验结果表明,体外循环手术中rSO₂可以反映患者脑组织氧合状况的变化,而仅仅监测SvO₂是不够的。