实验数据的协方差矩阵

讨论了实验数据协方差矩阵的产生方法,给出了实验数据协方差矩阵元素的计算公式及其示例结果。     

Combined application of AES and XPS to study carbon diffusion through the selvedge of an Fe(100) surface

Diffusion of carbon from an Fe(100) surface into the bulk, following halocarbon adsorption, is modelled using experimental data from AES and XPS experi electrons (272 eV) in a dense monolayer of halogen atoms (Cl, Br) is found by a variety of experimental methods to be ～3Å, a value substantially sm inferred from the combined information provided by the AES and XPS experiments, the concentration profile of carbon perpendicular to the surface follow function. The importance of accurate data for electron escape depths and of experimental detection limits for quantitative electron spectroscopy of a s     

Calculation of thermodynamic properties of dense neon using statistical mechanical perturbation theory

Abstract

Thermodynamic properties of fluid neon were calculated between 73 and 348 K and up to the melting line, using Ross’ variational perturbation theory. Parameter values for the EXP-6 potential were determined from experimental sound velocity data in the range 100–300 K, 0.1–1 GPa. Calculations with this and several pure pair potentials (XC, HFD), with and without more body interactions, were compared with experimental pVT and sound velocity data. The EXP-6 potential describes the experimental data up to 1 GPa with an accuracy of almost the experimental error. An equation of state is presented in the range from 98 to 348 K and from 0.6 to 6 GPa.     

四氨基钴酞菁紫外-可见光谱量子化学研究

四氨基钴酞菁是一种很有前途的可见光催化剂,为丰富和完整该物质结构性质及反应活性的理论体系,尤其是其光谱性质的量子化学研究,利用量子化学计算模拟和实验研究相结合的方式对四氨基钴酞菁的紫外-可见光谱进行了比对研究。通过实验证明,四氨基钴酞菁的二甲基甲酰胺(DMF)溶液在324.98和709.94 nm处出现两个明显的吸收峰。在密度泛函法的B3LYP/3-21G*水平上,采用含时密度泛函(time-dependent density functional theory,TD-DFT)方法模拟四氨基钴酞菁的紫外-可见吸收光谱显示,得到了两个吸收谱带分别在321.41和709.92 nm处,与实验值基本吻合,证明密度泛函理论在四氨基钴酞菁的量子化学理论研究是有效可靠的。通过量子计算还确定了每个吸收峰中各个电子跃迁的贡献率：在326.22 nm处的吸收主要是电子从轨道152到163 LUMO的跃迁;在314.42 nm处的吸收主要是电子从轨道149到164 LUMO+1的跃迁;在747.57 nm处的吸收主要是电子从轨道162 HOMO到163 LUMO的跃迁;在676.01 nm处的吸收主要是电子从轨道162 HOMO到164 LUMO+1的跃迁。这些模拟数据对实验研究提供了极大的理论补充,四氨基钴酞菁的紫外-可见光谱量子化学研究对后续实验指导及应用有十分重要的理论意义。     

Dynamic displacement field reconstruction through a limited set of measurements: Application to plates

The paper presents a procedure for the identification of the full-field dynamic response of a structure from a limited set of experimental measurements. An iterative technique based on modal decomposition maps the displacement field of the vibrating structure by using experimental data in conjunction with the numerical model of the considered structure. Algebraic relationships between experimental measurements and equivalent modal loads allow the identification of the full-field dynamic response from few experimental data. This procedure is detailed for a plate structure subjected to a harmonic concentrated load.     

The determination of the nuclear charge distribution of 208Pb from elastic electron scattering and muonic X-rays

An iterative procedure is presented for determining a static nuclear charge distribution from experimental electron scattering cross sections and muonie atom X-ray transition energies. The errors and error correlations implied by the independent statistical errors in the experimental data are expressed in coordinate space, and kernels are derived which specify the linear constraints imposed on the charge density by the experimental data. Pseudo-experimental data for ²⁰⁸Pb, generated from a known charge distribution, are used to demonstrate the validity of the procedure. A detailed analysis of experimental data for ²⁰⁸Pb is presented, utilizing electron scattering data at five different energies and six muonic energy levels. The theoretical implications of this work concerning quantum density fluctuations and the possible existence of a central depression are discussed.     

粮仓效应的实验设计

设计制作了观测静态颗粒物质粮仓效应的简单实验系统.实验数据充分地展现了颗粒物质与筒仓壁之间摩擦力的“巨大”作用以及具有流动性质的颗粒物质与静态流体的显著差别,且实验结果与理论计算吻合很好.     

400~1500 MeV质子轰击铅靶和钨靶的出射中子能谱的FLUKA和Geant4模拟研究

在ADS散裂靶系统的优化设计中,蒙特卡罗方法结合可靠的散裂反应理论模型进行中子学计算具有重要的作用。本工作利用Geant4程序中的INCLXX模型、BIC模型以及BERT模型和FLUKA程序分别模拟了597 MeV和1 500 MeV质子轰击薄铅靶不同出射角度的中子双微分截面,500,1 500 MeV质子轰击厚铅靶不同出射角度的中子双微分产额,以及400,600,800,1 000和1 200 MeV质子轰击厚钨靶在反角方向（175 °）的中子双微分产额,并与实验数据进行比较。研究表明,对于薄铅靶,Geant4程序的INCLXX模型和FLUKA程序模拟结果与实验符合得更好。能量在10～40 MeV范围内,BIC模型模拟结果明显高于实验数据,而BERT模型模拟结果略微低于实验数据。对于厚铅靶,在40 MeV左右所有的模拟结果都低于实验数据。对于厚钨靶,Geant4程序的BIC模型和FLUKA程序与实验数据符合得较好,INCLXX模型在能量高于60 MeV时模拟结果低于实验数据,BERT模型与实验数据差异较大。总体来看,Geant4程序的INCLXX模型和FLUKA程序进行ADS散裂靶相关的中子学的计算是合理和可靠的。The reliable Monte Carlo simulation codes coupled with nuclear reaction models play an important role in the neutronic calculation for the design and optimization of the ADS spallation target. In this work, the double differential cross sections at different angles produced from a thin lead target bombarded with 597 and 1 500 MeV protons, the neutron energy spectra at different angles produced from a thick lead target bombarded with 500 and 1 500 MeV protons, and the neutron energy spectra in the backward direction(175°) produced from a thick tungsten target bombarded with 400, 600, 800, 1 000 and 1 200 MeV protons are calculated with the Geant4 code coupled INCLXX, BIC and BERT models and the FLUKA code. The calculations are compared with the available experimental data. The results show that, for the thin lead target, the calculations with the Geant4 coupled INCLXX model and FLUKA code well reproduce the experimental results. In a energy range from 10 to 40 MeV, BIC model obviously overestimates the experimental results, and BERT model slightly underestimates the experimental results. For the thick lead target, all of the calculations underestimate the experimental results around 40MeV. For the thick tungsten target, the Geant4 coupled BIC model and FLUKA code well reproduce the experimental results. INCLXX model underestimates the experimental results above 60 MeV. BERT model bad reproduces the experimental results. Overall, the neutronic calculations with the Geant4 code coupled INCLXX model and FLUKA code for the ADS spallation target is reasonable and reliable.     

Experimental aspect of solid-state nuclear magnetic resonance studies of biomaterials such as bones

Solid-state nuclear magnetic resonance (SSNMR) spectroscopy is increasingly becoming a popular technique to probe micro-structural details of biomaterial such as bone with pico-meter resolution. Due to high-resolution structural details probed by SSNMR methods, handling of bone samples and experimental protocol are very crucial aspects of study. We present here first report of the effect of various experimental protocols and handling methods of bone samples on measured SSNMR parameters. Various popular SSNMR experiments were performed on intact cortical bone sample collected from fresh animal, immediately after removal from animal systems, and results were compared with bone samples preserved in different conditions. We find that the best experimental conditions for SSNMR parameters of bones correspond to preservation at −20 °C and in 70% ethanol solution. Various other SSNMR parameters were compared corresponding to different experimental conditions. Our study has helped in finding best experimental protocol for SSNMR studies of bone. This study will be of further help in the application of SSNMR studies on large bone disease related animal model systems for statistically significant results.     

Computer simulation of stoichiometric hydroxyapatite: Structure and substitutions

A force field for the modeling of hydroxyapatite; Ca₁₀(PO₄)₆OH₂ (HAP) is established based upon transferable potentials. Ca-O, P-O and O-O potentials were transported from those previously published for fluorapatite and based on single crystal experimental data. The interactions of hydroxyl oxygen with calcium and phosphate were re-scaled by fitting to experimental data for CaO and AlPO₄, respectively, to account for the reduction in the oxygen charge from −2.0 to −1.426. Force field accuracy is tested by comparing the calculated and experimental values for the cell constant and atom positions in the unit cell. The elastic constants and bulk modulus calculated for HAP are in close agreement with the experimental results. The potentials were also used to calculate the compressibility data of HAP and fluorapatite, and these results also agree with the published experimental data. Using formal charges for metal cations allows modeling the complete solid solution of Cd-Ca hydroxyapatite with a good accuracy.     

Measurement and calculation of the two-dimensional backscattering Mueller matrix of a turbid medium

We present both experimental and Monte Carlo-based simulation results for the diffusely backscattered intensity patterns that arise from illumination of a turbid medium with a polarized laser beam. A numerical method that allows the calculation of all 16 elements of the two-dimensional Muller matrix is used; moreover, it is shown that only seven matrix elements are independent. To validate our method, we compared our simulations with experimental measurements, using a turbid medium consisting of 2.02-microm -diameter polystyrene spheres suspended in deionized water. By varying the incident polarization and the analyzer optics for the experimental measurements, we obtained the diffuse backscattering Mueller matrix elements. The experimental and the numerical results are in good agreement.     

Experimental feasibility of phaseless inverse scattering methods for specular reflectivity

The possibilities for calculating the X-ray or neutron scattering potential across a thin film from experimental specular reflectivity amplitude information alone and using full dynamical theory, i.e., phaseless inverse scattering, are investigated and compared with traditional fitting methods. The feasibility of the method is demonstrated by one trivial and two non-trivial experimental examples. The usefulness, but also the limitations are outlined by the experiments and by numerical examples. The data reduction is treated in some detail and, in particular, a new method is proposed for deconvolving the experimental data from the instrumental smearing function. Received 19 May 1999     

Microscopic Mechanism of Large Fluctuation in Odd-Even Differences in Moments of Inertia for Actinide Nuclei

The experimental large fluctuation in odd-even differences in moments of inertia of deformed actinide nuclei is investigated using the particle-number conserving (PNC) method for treating the cranked shell model with monopole and quadrupole pairing interactions. PNC calculations show that the large odd-even difference in moments of inertia mainly comes from the interference contributions j(μν) from particles in high j intruder orbitals μ and ν quite near the Fermi surface, which have no counterpart in the BCS formalism. The effective monopole and quadrupole pairing interaction strengths are determined to fit the experimental odd-even differences in binding energies and bandhead moments of inertia. The experimental results for the variation of moments of inertia with rotational frequency ω are reproduced well by the PNC calculation. The nearly identical experimental moments of inertia between ²³⁶U(gsb) and ²³⁸U(gsb) at low frequencies ħω≤0.20 MeV are also reproduced quite well.     

Decay rates and electromagnetic transitions of heavy quarkonia

The electromagnetic radiative transition widths for heavy quarkonia,as well as digamma and digluon decay widths,are computed in the framework of the extended harmonic confinement model(ERHM) and Coulomb plus power potential(CPP_v) with varying potential index v.The outcome is compared with the values obtained from other theoretical models and experimental results.While the mass spectra,digamma and digluon widths from ERHM as well as CPP_(v=1) are in good agreement with experimental data,the electromagnetic transition widths span over a wide range for the potential models considered here making it difficult to prefer a particular model over the others because of the lack of experimental data for most transition widths.     

Heterogeneity of activated carbons in adsorption of phenols from aqueous solutions—Comparison of experimental isotherm data and simulation predictions

Surface heterogeneity of activated carbons is usually characterized by adsorption energy distribution (AED) functions which can be estimated from the experimental adsorption isotherms by inverting integral equation. The experimental data of phenol adsorption from aqueous solution on activated carbons prepared from polyacrylonitrile (PAN) and polyethylene terephthalate (PET) have been taken from literature. AED functions for phenol adsorption, generated by application of regularization method have been verified. The Grand Canonical Monte Carlo (GCMC) simulation technique has been used as verification tool. The definitive stage of verification was comparison of experimental adsorption data and those obtained by utilization GCMC simulations. Necessary information for performing of simulations has been provided by parameters of AED functions calculated by regularization method.     

Theoretical prediction of the onset of thermoacoustic instability from the experimental transfer matrix of a thermoacoustic core

The aim of this paper is to propose a method to predict the onset conditions of the thermoacoustic instability for various thermoacoustic engines. As an accurate modeling of the heat exchangers and the stack submitted to a temperature gradient is a difficult task, an experimental approach for the characterization of the amplifying properties of the thermoacoustic core is proposed. An experimental apparatus is presented which allows to measure the transfer matrix of a thermoacoustic core under various heating conditions by means of a four-microphone method. An analytical model for the prediction of the onset conditions from this measured transfer matrix is developed. The experimental data are introduced in the model and theoretical predictions of the onset conditions are compared with those actually observed in standing-wave and traveling-wave engines. The results show good agreement between predictions from the model and experiments.     

SIMS analysis of residual gas elements with a Cameca IMS-6f ion microprobe

In this paper, we present experimental data for SIMS analysis of residual gas elements (RGEs) with a Cameca IMS-6f ion microprobe. We considered a simple experimental technique, which provides an effective separation of the secondary ions, sputtered from the bulk of a target, and from the molecules, adsorbed on the analyzed surface from the residual atmosphere. The technique needs the sputtering yield of one monolayer (ML) per second to be applied. The method improves (in more than one order of magnitude) the detection limit for RGEs in SIMS analysis, and simultaneously, provides information about the residual atmosphere at the sample surface and in the main chamber of the experimental instrument. The method provides a calibration method for an ion gauge, and can be used for SIMS analysis with a gas (O₂) flooding.     

白光彩色联合变换相关实验中的分通道方法

提出了在彩色联合变换相关中, 使用光栅对彩色图像进行分通道处理的方法, 讨论了实现此方法对光源、滤色片的限制, 并基于此讨论提出了一种使用三色光栅图像编码的分通道解决方法。实验的结果表明, 这种方法不但降低了对光源的限制, 而且对取向不同的功率谱也便于进行分通道并行处理, 包括并行地使用零级功率谱进行彩色图像的仅形状相关。     

利用GEANT4研究轻带电粒子诱发反应出射中子双微分产额

轻带电粒子诱发反应产生次级中子的研究对于加速器屏蔽设计和优化具有重要意义。利用Geant4程序结合INCL、BIC、BERT物理模型分别计算了33 MeV的d核、65 MeV的3He核和4He核轰击厚的碳、铜和铅靶在轻带电粒子诱发反应产生次级中子的研究对于加速器屏蔽设计和优化具有重要意义。利用Geant4程序结合INCL、BIC、BERT物理模型分别计算了33 MeV的d核、65 MeV的3He核和4He核轰击厚的碳、铜和铅靶在$0^{\circ}$,$15^{\circ}$,$45^{\circ}$,$75^{\circ}$和$135^{\circ}$等方向出射中子的双微分产额,并与实验数据进行了比较。研究表明,对于33 MeV的d核诱发的核反应,INCL模型的计算结果基本上再现了碳靶和铜靶的实验数据,但高估了铅靶直接过程产生的中子。BIC模型和BERT模型的计算结果没有重现弹核削裂过程对应的宽峰。对于65 MeV的3He核诱发的核反应,三个模型的计算结果均未能重现前向角弹核削裂过程产生的中子,但在$15^{\circ}$,$45^{\circ}$,$75^{\circ}$和$135^{\circ}$上三个模型的计算结果与实验数据符合较好。对于65 MeV的4He核诱发的核反应,INCL模型的计算结果与碳靶和铜靶的实验数据符合较好,但低估了铅靶的中子产额。BIC模型和BERT模型的计算结果低估了碳靶的实验数据,且在大角度上略微高估了铅靶的实验数据。