Comparison of the Hartree-Fock,Møller-Plesset,and Hartree-Fock-Slater method with respect to electrostatic properties of small molecules

Summary The results of various quantum chemical calculations, the Hartree-Fock (HF) method, the Møller-Plesset perturbation theory (MP2), and the Hartree-Fock-Slater (HFS) method are compared. Atomic charges, dipole moments, topological properties of the electron density distribution and polarizabilities, and first hyperpolarizabilities are calculated. Atomic charges obtained with the HFS method are found to be very close to those calculated with the MP2 method, from which we conclude that the HFS method describes to some extent electron correlation effects. Performing an MP2 calculation after an HF calculation improves the molecular dipole moments considerably, yielding values close to the experimental ones. HFS calculations are computationally less demanding than MP2 and yield comparable results for the electron density distributions, dipole moments and polarizabilities.     

Numerical Study of Pore Sizes Distribution in Gels

We introduce a new numerical technique for the calculation of the pore size distribution in two-dimensional disordered systems. Our method is based on a triangulation technique which allows a closer measurement of pores surface without any morphological hypothesis.In this work, we focus our calculations in simulated gels. Such materials are modeled in two different conditions: by means of the Diffusion-Limited and Reaction-Limited Cluster-cluster Aggregation algorithms, DLCA and RLCA, respectively. In both situations, when the particles concentration decreases, the average pores size increases. The more compact cluster in RLCA, compared with DLCA, is consistent with the pore size distribution we have calculated. The simulated mean pore size is quantitatively in agreement with experimental data from literature.     

用θ-2θ型衍射仪测定溶液结构的新方法

叙述了用θ－２θ型Ｘ射线衍射仪精确测定电解质溶液结构的新实验技术。设计制作了具有恒温功能的超厚液体样品池，并建立了样品池窗口强度的校正方法。优化了液体Ｘ射线衍射数据和结构参数精细化的计算机程序，获得了非常令人满意的实验结果。由θ－２θ型Ｘ射线衍射仪精确测定的径向分布函数与θ－θ型衍射仪自由散射比较，表明ＤＲＦ分辨率有所提高。     

Chloride distribution coefficient on strongly basic anion-exchange resin: Dependence on co-ion in alkali fluoride solutions

Summary The dependence of the chloride distribution coefficient on the co-ion of solutions of different alkali fluorides, MF, up to 11M is tested on the strongly basic anion-exchange resin AG1-X10. Under the same experimental conditions the distribution coefficient decreases in the following order for M⁺: Na⁺>K⁺>Rb⁺>Cs⁺. This can be explained by the different co-ion-chloride interactions. The consequence of this interaction for a chromatographic separation of chloride is shown with 5M KF and CsF solutions, used as eluants. Depending on the fluoride concentration, the distribution coefficient passes through a minimum value to increase again at higher electrolyte concentration. The non-exchange electrolyte in the resin phase is responsible for this effect. In addition, the bromide and the iodide distribution coefficients up to 10M KF solutions are determined. One results is that the selectivity coefficient between halide ions increases at higher electrolyte concentrations.     

Time-resolved fluorescence analysis of the mobile flavin cofactor in p -hydroxybenzoate hydroxylase

Conformational heterogeneity of the FAD cofactor in p-hydroxybenzoate hydroxylase (PHBH) was investigated with time-resolved polarized flavin fluorescence. For binary enzyme/substrate (analogue) complexes of wild-type PHBH and Tyr222 mutants, crystallographic studies have revealed two distinct flavin conformations; the ‘in’ conformation with the isoalloxazine ring located in the active site, and the ‘out’ conformation with the isoalloxazine ring disposed towards the protein surface. Fluorescence-lifetime analysis of these complexes revealed similar lifetime distributions for the ‘in’ and ‘out’ conformations. The reason for this is twofold. First, the active site of PHBH contains various potential fluorescence-quenching sites close to the flavin. Fluorescence analysis of uncomplexed PHBH Y222V and Y222A showed that Tyr222 is responsible for picosecond fluorescence quenching free enzyme. In addition, other potential quenching sites, including a tryptophan and two tyrosines involved in substrate binding, are located nearby. Since the shortest distance between these quenching sites and the isoalloxazine ring differs only little on average, these aromatic residues are likely to contribute to fluorescence quenching. Second, the effect of flavin conformation on the fluorescence lifetime distribution is blurred by binding of the aromatic substrates: saturation with aromatic substrates induces highly efficient fluorescence quenching. The flavin conformation is therefore only reflected in the small relative contributions of the longer lifetimes.     

中子成像技术在元素分析中的应用

中子成像作为一种快速、直观的无损检测技术,在核工业、航空航天、新能源、地质、考古、先进制造等多个领域得到广泛应用。中子成像利用中子不带电、穿透能力强、对轻元素敏感、可区分同位素和近邻元素等特性,非常适合开展含氢元素、近邻元素和同位素等材料的无损检测。本文概述了中子成像技术的基本原理及特点,并结合中国先进研究堆(CARR)中子成像装置上的应用案例, 重点介绍了国内外中子成像技术在储氢材料、燃料电池、岩石、核燃料元件、古代文物等领域的典型应用。随着中子成像技术的不断发展和广泛应用,有望为我国更多领域研究提供更强有力的技术支撑。     

Sending-or-Not-Sending Twin-Field Quantum Key Distribution with a Passive Decoy-State Method

Twin-field quantum key distribution (TF-QKD) has attracted considerable attention because it can exceed the basic rate-distance limit without quantum repeaters. Its variant protocol, sending or not-sending quantum key distribution (SNS-QKD), not only fixes the security vulnerability of TF-QKD, but also can tolerate large misalignment errors. However, the current SNS-QKD protocol is based on the active decoy-state method, which may lead to side channel information leakage when multiple light intensities are modulated in practice. In this work, we propose a passive decoy-state SNS-QKD protocol to further enhance the security of SNS-QKD. Numerical simulation results show that the protocol not only improves the security in source, but also retains the advantages of tolerating large misalignment errors. Therefore, it may provide further guidance for the practical application of SNS-QKD.     

高频聚焦超声声场和温度场的仿真研究*

为探究临床常用的7 MHz高频聚焦超声在多层生物组织中的声传播以及毫秒级时间内的生物传热规律问题,基于Westervelt方程和Pennes传热方程,使用有限元方法建立高频聚焦超声辐照多层组织的非线性热黏性声传播及传热模型。首先分析了线性模型和非线性模型之间的差异,然后在非线性模型下探究换能器的参数对声场和温度场的影响。仿真结果显示：在7 MHz频率下,当换能器输出声功率超过5 W时,声波传播的非线性效应不可忽视(p <0.05);当声功率从5 W增大到15 W时,非线性模型与线性模型预测的温度偏差从20%增加到34.703%;高频聚焦超声波的非线性行为比低频更加显著,基频能量向高次谐波转移的程度增大,声功率为10 W和15 W时4次谐波与基波之比分别达到7.33%和12.12%;高频换能器参数的改变对组织中声场和温度场分布的影响较大,换能器焦距从12 mm减小到11.2 mm,焦点处最高温度增加了77%。结果表明,7 MHz聚焦超声的非线性声传播需要考虑到4次谐波的影响。该文提出的多层组织非线性仿真模型可为高频聚焦超声换能器参数优化及制定安全、有效的术前治疗方案提供理论参考。     

晶格畸变检测仪研究碳化硅晶片中位错缺陷分布

利用晶格畸变检测仪研究了SiC晶片位错分布情况,通过对熔融KOH腐蚀后的SiC晶片进行全片或局部扫描,从而得到完整SiC晶片或局部区域的位错分布.与LEXT OLS40003D激光共聚焦显微镜扫描腐蚀图进行比较,晶格畸变检测仪扫描腐蚀图可以将晶片上位错腐蚀坑信息完全呈现出来,且根据腐蚀坑呈现的颜色及尺寸大小,可以分辨出...