HeII的粘度理论分析与计算

在一般的分析与计算中,超流氦的粘度往往成为一个被忽视甚至被省略的一个物理量。但是在某些低温系统中,需要完成超流氦长距离输送,粘度成为确定其流动阻力损失的一个重要物理量。目前各具特色的理论和计算关系式很多,但是迄今为止,还没有任何一种理论体系或计算关系式可以适用于所有的物质或所有的温度和压力范围,因此如何应用和借鉴现有的粘度理论或关系式以及实验结果,实现对HeII这种特殊流体粘度的分析和计算是一项十分重要的工作。     

核医疗船反应堆屏蔽初步设计及优化

核医疗船的概念是在现有微堆(MNSR)技术的基础上提出的,它基于IAEA的癌症关怀项目,开发配备硼中子俘获治疗技术(BNCT)的远洋核医疗船,该项目开辟核科技应用的新领域。核医疗船的反应堆设计参考了已建成的医院中子照射器-1型(IHNI-1)反应堆,该堆采用重混凝土作为主要屏蔽材料,水池为方形,其体积和质量都很大,不能满足船用要求。为了使反应堆能够满足船用要求,使用蒙特卡罗方法对医院中子照射器的反应堆屏蔽系统进行重新设计和优化,通过对多个方案的综合对比,最终确定采用不锈钢、含硼聚乙烯为屏蔽材料,并将水池设计成结构紧凑的圆柱形结构,该屏蔽方案在保证安全的基础上,使屏蔽系统的质量和体积大大降低,满足了船用要求。     

Symmetry enforced gauge invariance of nuclear magnetic shielding constants

E.S.R. experiments performed at 1·3 K by optical detection are reported for the photo-excited triplet state of palladiumporphin in a single crystal of n-octane, and the observation of a level anticrossing signal is described.

In the crystal the orbital degeneracy of the ³ E _u state of the free molecule is lifted by the crystal field and in n-octane the energy difference between the two orbital components |x> and |y> is found to be 58 ± 2 cm^-1. The spinorbit coupling (SOC) and the orbital Zeeman interaction couple the triplet manifolds of |x> and |y>, and for a proper understanding of the magnetic properties of these states it is necessary to work in the basis of the six spin-orbit functions deriving from the ³ E _u state of the free molecule. It is shown that either of the two triplet states can be described by an effective spin hamiltonian of the common form and expressions for the zero-field parameters D and E and the principal values of the g tensor are given. The experimental values of the parameters in the lowest triplet state are D = -24·38 ± 0·03 GHz, |E| = 320 ± 60 MHz, g _‖ = 1·677 ± 0·001 and g _⊥ = 1·989 ± 0·002. The matrix element of the SOC connecting the |x> and |y> triplet manifolds amounts to qZ = 15 ± 3 cm^-1 and the vibronic orbital angular momentum (in units of ?) in the ³ E _u state of the free molecule to qΛ = 1·5 ± 0·3. A tentative value of 0·63 for the orbital reduction factor q is obtained by comparison with a theoretical estimate of Λ. The value of q is indicative of weak Jahn-Teller coupling.     

聚变堆深穿透屏蔽计算方法研究

为了提高具有复杂孔道的聚变堆深穿透屏蔽问题的计算精度,研究了蒙特卡罗法和离散纵标法(MC-S_N)的耦合方法。同时,在权重差分方法的基础上引入具有自适应特性的定向权重和指数定向权重方法,并基于勒让德-切比雪夫求积组和极角细化技术研究了偏倚求积组,有效解决聚变中子穿透能力强、强各向异性散射等屏蔽计算难点。通过与MCNP程序模拟结果的比较分析发现,这些研究方法能有效提高聚变堆深穿透屏蔽计算的精度。     

Measurement of magnetic susceptibility and calculation of shape factor of NMR samples

A method for accurate measurement of magnetic susceptibility and determination of the shape factor in an NMR tube is shown. The combination of accurate shape factor determination with susceptibility measurement leads to improved accuracy when measuring chemical shift. This is important for comparing samples in different solvents or under different conditions, such as temperature, solvent, and pH.     

碳炔分子红外振动光谱的理论模拟研究

碳炔分子具有不同的结构，相应的红外谱图具有不同的振动吸收峰位。本文以GAUSSIAN98计算程序在HF水平选用6—31 G(d，p)基组对两种不同结构碳炔的红外光谱进行理论模拟计算。结果表明两种不同结构的碳炔分子的红外振动吸收峰位存在差异，不同共轭碳链长度影响红外吸收峰的峰位和峰强度。计算结果可应用于碳炔材料红外谱图的谱峰归属和分析。     

气幕对潜艇声屏蔽作用的数值计算

本文利用惠更斯-菲涅尔原理和虚源方法建立了均匀海水中障碍物后声传播损失的计算模型,对模型进行了数值实验验证,并与海上试验数据对比,得到了较为合理的结果。     

Chemical shielding properties for BN,BP, AlN,and AlP nanocones: DFT studies

The properties of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) nanocones were investigated by density functional theory (DFT) calculations. The investigated structures were optimized and chemical shielding (CS) properties including isotropic and anisotropic CS parameters were calculated for the atoms of the optimized structures. The magnitudes of CS parameters were observed to be mainly dependent on the bond lengths of considered atoms. The results indicated that the atoms could be divided into atomic layers due to the similarities of their CS properties for the atoms of each layer. The trend means that the atoms of each layer detect almost similar electronic environments. Moreover, the atoms at the apex and mouth of nanocones exhibit different properties with respect to the other atomic layers.     

Dose estimation and shielding calculation for X-ray hazard at high intensity laser facilities

An ionizing radiation hazard produced from the interaction between high intensity lasers and solid targets has been observed. Laser-plasma interactions create "hot" electrons, which generate bremsstrahlung X-rays when they interact with ions in the target. However, up to now only limited studies have been conducted on this laser-induced radiological protection issue. In this paper, the physical process and characteristics of the interaction between high intensity lasers and solid targets are analyzed. The parameters of the radiation sources are discussed, including the energy conversion efficiency from laser to hot electrons, hot electron energy spectrum and electron temperature, and the bremsstrahlung X-ray energy spectrum produced by hot electrons. Based on this information, the X-ray dose generated with high-Z targets for laser intensities between 10¹⁴ and 10²⁰ W/cm² is estimated. The shielding effects of common shielding items such as the glass view port, aluminum chamber wall and concrete wall are also studied using the FLUKA Monte Carlo code. This study provides a reference for the dose estimation and the shielding design of high intensity laser facilities.     

固体酪氨酸^13C化学位移屏蔽张量研究中的氢键作用

应用规范不变原子轨道方法，考虑分子间的氢键作用，对固体酪氨酸＾１３Ｃ化学位移屏蔽张量进行了理论模拟，并对本文结果和以前的计算结果与实验值进行了比较。结果表明：对羧基碳，其理论值和实验值的方均根偏差（不考虑氢键作用）为３３．４ｐｐｍ；而考虑氢键作用，其相应的方均根偏差为２３ｐｐｍ，这表明在氨基酸羧基碳的化学屏蔽研究中考虑分子间的氢键作用是很重要的，特别是δ２２分量，对氢键作用非常敏感，这和ＭｃＤｅｒ     

Analyzing physical characteristics and shielding efficiency for non-lead medical radiation shielding sheets improved using PMMA

ABSTRACT

Recently, the research for replacing heavy lead goods, such as medical radiation shielding sheets with environmentally friendly shielding materials has been widely carried out. The use of tungsten injected into the base material of polyethylene resin may be a good alternative for manufacturing lightweight shielding sheets. However, the increase of the mass ratio of tungsten in the shielding sheets is accompanied by the degradation of their physical properties such as tensile strength and flexibility. In this report, we have tried to fix this problem by adding Polymethyl Methacrylate (PMMA) to the mixing process of materials. If the portion of the added PMMA is 20%, it leads to a 25% increase of the particle packing ratio while there is a simultaneous 28% enhancement of tensile strength compared to before adding it. In the final test for shielding efficiency, it also turned out that the increase of the particle packing ratio for tungsten exhibits the same shielding efficiency as that of 0.2?mmPb. This consequence may imply that mass production of sheets that can prevent scattering rays in the medical radiation frequency range is possible through the calender process using a 0.3?mm tungsten sheet.     

A method for imaging of chemical shift or magnetic field distributions

A phase encoding method for imaging of chemical shift or magnetic field distributions is described. The method utilizes the spin-echo principle and the time period between signal collection and excitation is constant but the time period between excitation and the 180 degrees pulse is varied by constant steps. The method is relatively easy to apply with the Fourier or projection reconstruction methods.     

The effect of doping three Al and N atoms on the chemical shielding tensor parameters of the boron phosphide nanotubes: A DFT study

In this work, an armchair model of the (4,4) boron phosphide nanotubes (BPNTs) with a 1-nm length and consisting of 32 B and 32 P atoms is considered to study the influence of doping three atoms of aluminum in sites of boron (B_3AlPNTs) and three atoms of nitrogen in sites of phosphors (BP_3NNTs) on the electrostatic structure properties. The mouths of nanotubes are capped by hydrogen atoms in order to saturate the dangling bonds of the boundaries and to decrease the calculation time. The structures of BPNTs, B_3AlPNTs and BP_3NNTs are optimized by performing the level of density functional theory (DFT) using 6-31G^? basis set. The optimized structures are used for calculating the chemical shielding (CS) tensors and nuclear magnetic resonance parameters such as isotropic chemical shielding (CS^I) and anisotropic chemical shielding (CS^A). The results reveal that in both models of B_3AlPNTs and BP_3NNTs by doping N atoms the chemical shielding parameters of P and B atoms, which are directly connected to the Al and N atoms decreased and the other sites significantly changed.     

Ab initio calculation of 14N nuclear quadrupole coupling constants

The use of ab initio Hartree-Fock electric field gradient calculations to predict nitrogen nuclear quadrupole coupling constants is examined using basis sets of split valence to triple zeta plus polarization size. From results on 20 to 35 molecules for each basis, such calculations are shown to be of predictive value if systematic errors are eliminated by using regression-derived scaling factors, and the reliability of each basis is assessed. For field gradient calculations on larger molecules, a significantly better alternative to a minimal basis which adds little extra computational cost, is proposed.     

Microwave spectra of the Cl and Cl isotopomers of dichloromethylene: Nuclear quadrupole-, spin-rotation-, and nuclear shielding constants from the hyperfine structures of rotational lines

The rotational spectra of the isotopomers C³⁵Cl³⁷Cl and C³⁷Cl₂ of dichloromethylene in the ground vibronic state were recorded in the range 10-33 GHz using a molecular beam Fourier transform microwave spectrometer. CCl₂ was generated by flash pyrolysis using different precursors. The observed spectra were analyzed to yield rotational and centrifugal distortion constants, as well as the complete Cl nuclear quadrupole coupling tensors and the spin-rotation interaction constants from the hyperfine structure of the rotational lines. With inclusion of data from previous work on the most abundant species C³⁵Cl₂ [N. Hansen, H. Mäder, F. Temps, Phys. Chem. Chem. Phys. (3) (2001) 50-55.] a refined r₀ structure was determined. The spin-rotation interaction constants of all three isotopomers were used to derive ³⁵Cl and ³⁷Cl principal inertial axis nuclear magnetic shielding components which have not yet been determined by NMR spectroscopy.     

光学窗口电磁屏蔽性能分析与验证

为分析不同基底材料光学窗口电磁屏蔽性能,以Kohin的等效薄膜模型为基础,考虑电磁波在材料2个界面中的多次反射和折射,得到电磁波界面反射系数,利用matlab编写程序计算相同网栅、不同厚度、不同材料的屏蔽效率曲线,分析了厚度和材料对光窗屏蔽效率的影响。为验证仿真数据的准确性,在ZnS基底上制作了周期为500 μm、线宽为15 μm,电阻≤20 Ω的测试样片,测试其在8 GHz～18 GHz频段的电磁屏蔽效能。通过对比可看出:测试与理论计算数据较符合,误差约为2 dB～4 dB,计算数据可以预估光学窗口电磁屏蔽性能,为后续的设计工作提供参考。     

Electromagnetic shielding mechanisms using soft magnetic stainless steel fiber enabled polyester textiles

This work studied the effects of conductivity, magnetic loss, and complex permittivity when using blended textiles (SSF/PET) of polyester fibers (PET) with stainless steel fibers (SSF) on electromagnetic wave shielding mechanisms at electromagnetic wave frequencies ranging from 30 MHz to 1500 MHz. The 316L stainless steel fiber used in this study had 38 vol% γ austenite and 62 vol% α′ martensite crystalline phases, which was characterized by an x-ray diffractometer. Due to the magnetic and dielectric loss of soft metallic magnetic stainless steel fiber enabled polyester textiles, the relationship between the reflection/absorption/transmission behaviors of the electromagnetic wave and the electrical/magnetic/dielectric properties of the SSF and SSF/PET fabrics was analyzed. Our results showed that the electromagnetic interference shielding of the SSF/PET textiles show an absorption-dominant mechanism, which attributed to the dielectric loss and the magnetic loss at a lower frequency and attributed to the magnetic loss at a higher frequency, respectively.     

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通过Ansoft Maxwell有限元分析软件,用封闭圆桶模型对ITER送气系统阀门箱的磁屏蔽进行了计算。计算,获得了屏蔽层厚度、上端开孔及侧面狭缝对磁屏蔽的影响方式及规律,给出了一种具有合理参数的可能设计。     

Solid-state 17O NMR study of the electric-field-gradient and chemical shielding tensors in polycrystalline gamma-glycine

We report the first experimental determination of the carboxylate oxygen electric-field-gradient (EFG) and chemical shielding (CS) tensors in polycrystalline γ-glycine. Analysis of magic-angle spinning (MAS) and stationary ¹⁷O NMR spectra of [¹⁷O]-γ-glycine obtained at 9.4, 14.1, 16.4, and 18.8 T yields the magnitudes of the ¹⁷O EFG and CS tensors and the relative orientations between the two tensors. Extensive quantum chemical calculations at both the restricted Hartree–Fock and density functional levels have been performed to present the absolute tensor orientations in term of the molecular frame. We have demonstrated that ¹⁷O NMR tensor information could be unambiguously derived by the multiple field analyses of stationary ¹⁷O NMR spectra.     

Experimental and theoretical 31P and 77Se nuclear magnetic shielding tensors for bis(dineopentoxyphosphorothioyl) diselenide

An intergrown crystal of two phases of bis(dineopentoxyphosphorothioyl) diselenide 1 was investigated by goniometer ³¹P NMR. From the angular dependence of the chemical shift, the tensors of a triclinic and a monoclinic phase were determined. The principal values σ₁₁, σ₂₂, and σ₃₃ of the absolute nuclear magnetic shielding tensors for the triclinic phase are 134.1, 227.2, and 375.5 ppm and for the monoclinic phase are 132.4, 227.8, and 374.2 ppm, respectively. In both cases, the principal axis 3 of the ³¹P tensor is directed nearly along the P=S bond and the principal axis 2 is nearly perpendicular to the S=P—Se plane. Calculations of the ³¹P and ⁷⁷Se nuclear magnetic shielding tensors were performed for molecules of both phases of 1 and for model compounds by the sum-over-states density functional perturbation theory IGLO method. The rms distances between calculated and experimental ³¹P NMR icosahedral tensor values σ_j(j = 1,…,6) amount to 17–21 ppm. The calculated and experimental orientations of the ³¹P principal axes show a maximum difference of 5° and rms distances of 3.2 and 3.3°. For the principal value σ₃₃ of the selenium shielding tensor the agreement between calculated and experimental values is satisfactory, but the calculated values σ₁₁ and σ₂₂ are distinctly too small. Calculations for a model compound in which the methyl groups of the neopentoxy residue are substituted by protons lead practically to the same results.