Quantitative measurement of large-aperture aspheric surfaces by off-axis Ronchi test

An off-axis Ronchi test based on the phase-shifting technique is presented to measure the aspheric mirror quantitatively. In this paper, slopes of deviations from the mirror's ideal aspheric shape are derived when an off-axis point source is used. By integrating these slopes, the deviations of the shape are obtained and then the tested shape can be reconstructed. Compared with the coaxial Ronchi test, the measurement error caused by combination fringes can be avoided, and this system is more flexible. In the experiment, a marked point is used to guide the phase unwrapping procedure, which improves the accuracy of extracting corresponding phase points. In addition, the method has strong anti-noise ability. The validity of the method has been verified by both computer simulations and a preliminary experiment.     

A prototype MRPC beam test for the BESⅢ ETOF upgrade

A prototype multi-gap resistive plate chamber (MRPC) with a 2×6 gap structure is developed for the upgrading of the endcap time-of-flight (ETOF) detector in the Beijing Spectrometer (BESⅢ). The prototype MRPC is tested in the E3 beam line of the Beijing Electron Positron Collider (BEPC) with secondary charged particles (π and p, etc) of 600 MeV/c. The test results show that the time resolution of the MRPC can reach 50 ps and that the detection efficiency is greater than 98%.     

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利用ANSYS CFX有限元程序建立了HL-2M欧姆测试线圈和冷却水模型,应用热传导和对流换热方程建立了流固边界层,对线圈的温升和冷却进行了流固耦合计算。计算结果表明,线圈由焦耳热引起的最高温升与电流密度、等效放电运行时间有关,而冷却水流量对最高温升影响较小,冷却水流量主要决定线圈的冷却时间间隔的长度,欧姆测试线圈的最长冷却时间间隔为5min。     

纵向数据下广义估计方程估计

广义估计方程方法是一种最一般的参数估计方法,广泛地应用于生物统计、经济计量、医疗保险等领域.在纵向数据下,由于组间数据是相关的,为了提高估计的效率,广义估计方程方法一般需要考虑个体组内相关性.因此,大多数文献对个体组内的协方差矩阵进行参数假设,但假设的合理性及协方差矩阵估计的好坏对参数估计效率产生很大影响,同时参数假设也可能导致模型误判.针对纵向数据下广义估计方程,本文提出了改进的GMM方法和经验似然方法,并对给出的估计量建立了大样本性质.其中分块的思想,避免了对个体组内相关性结构进行假设,从这种意义上说,这种方法具有一定的稳健性.我们还通过两个模拟的例子,考察了文中提出估计量的有限样本性质.     

A Complexo-Ion Exchange Method for the Sensitive and Selective Detection Of Iron (III) and Molybdenum(VI) on Antimony(V) Silicate Beads

Abstract

A highly sensitive and selective spot test method has been developed for iron(III) and molybdenum(VI) with a limit of detection 0.01 μg per 0.02 ml and 0.001 μg per 0.02 ml for Fe(III) and Mo(VI) respectively on the beads of antimony(V) silicate cation exchanger. The method utilizes the adsorption ion-exchange properties of antimony(V) silicate and the complex forming ability of sodium diethyldithiocarbamate.     

Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations

Presented is an extension of the CHARMM General Force Field (CGenFF) to enable the modeling of sulfonyl‐containing compounds. Model compounds containing chemical moieties such as sulfone, sulfonamide, sulfonate, and sulfamate were used as the basis for the parameter optimization. Targeting high‐level quantum mechanical and experimental crystal data, the new parameters were optimized in a hierarchical fashion designed to maintain compatibility with the remainder of the CHARMM additive force field. The optimized parameters satisfactorily reproduced equilibrium geometries, vibrational frequencies, interactions with water, gas phase dipole moments, and dihedral potential energy scans. Validation involved both crystalline and liquid phase calculations showing the newly developed parameters to satisfactorily reproduce experimental unit cell geometries, crystal intramolecular geometries, and pure solvent densities. The force field was subsequently applied to study conformational preference of a sulfonamide based peptide system. Good agreement with experimental IR/NMR data further validated the newly developed CGenFF parameters as a tool to investigate the dynamic behavior of sulfonyl groups in a biological environment. CGenFF now covers sulfonyl group containing moieties allowing for modeling and simulation of sulfonyl‐containing compounds in the context of biomolecular systems including compounds of medicinal interest. © 2012 Wiley Periodicals, Inc.     

A reliable and efficient first principles-based method for predicting pKa values. III. Adding explicit water molecules: Can the theoretical slope be reproduced and pKa values predicted more accurately?

A popular method for predicting pK(a) values for organic molecules in aqueous solution is to establish empirical linear least-squares fits between calculated deprotonation energies and known experimental pK(a) values. In virtually all such calculations, the empirically observed slope of the pK(a) vs. ΔE fit is significantly less than the theoretical value, 1/(2.303RT) (which is 0.73 mol/kcal at room temperature). In our own continuum solvation calculations (Zhang et al., J Phys Chem A 2010, 114, 432), the empirical slope for carboxylic acids was only 0.23 mol/kcal, despite the excellent fit to the experimental pK(a) values. There has been much speculation about the reason for this phenomenon. Although the ΔE - pK(a) relation neglects entropic effects, these are expected to largely cancel. The most likely cause for the strange behavior of the fitted slope is explicit solute-solvent (water) interactions, especially involving the ions, which cannot be described accurately by continuum solvation models. We used our previously developed pK(a) protocol (OLYP/6-311+G(d,p)//3-21G(d) with the COSMO solvation model) to investigate the effect of adding one or two explicit water molecules to the system. The slopes for organic acids (especially carboxylic acids) are much closer to the theoretical value when explicit water molecules are added to both the neutral molecule and the anion. However, explicit water molecules have almost no effect on the slopes for organic bases. Adding explicit water molecules to the ions only produces intermediate results. Unfortunately, linear fits involving explicit water molecules have much larger errors than with continuum solvation models alone and are also much more expensive. Consequently, they are not suitable for large-scale pK(a) calculations. The results compared with literature values showed that our predicted pK(a) s are more accurate.     

Determination of Mercury at the Picogram per Milliliter Level Using Immobilized Horseradish Peroxidase

Abstract

New test method and test device for the mercury (II) determination at the pg/mL level were developed based on the mercury inhibitory action on horseradish peroxidase immobilized on solid supports – in the cells of the polystyrene plate and on the chromatographic paper. The reactions of o-dianisidine, 3,3′,5,5′-tetramethylbenzidine and o-phenylenediamine oxidation by hydrogen peroxide were used as the indicator reactions. The mercury inhibitory effect increased in the presence of thiourea. Under the elucidated optimal conditions the calibration curves for the mercury determination showed a linear relationship between the peroxidase inhibition degree and the mercury concentration in the range of 0,1–1000 pg/mL. The mercury detection limits were 0,1–10 pg/mL in dependence on the concrete indicator reaction. The analysis completed in 15 min. The proposed test device was applied to the mercury determination in underground waters of Moscow region. The mercury content obtained was coincident with that obtained by atomic-fluorescent method with cold vapour.     

A Note on the Estimation of Semiparametric Two-Sample Density Ratio Models

In this paper,a semiparametric two-sample density ratio model is considered and the empirical likelihood method is applied to obtain the parameters estimation.A commonly occurring problem in computing is that the empirical likelihood function may be a concaveconvex function.Here a simple Lagrange saddle point algorithm is presented for computing the saddle point of the empirical likelihood function when the Lagrange multiplier has no explicit solution.So we can obtain the maximum empirical likelihood estimation (MELE) of parameters.Monte Carlo simulations are presented to illustrate the Lagrange saddle point algorithm.