基于MDA法计算水雾粒子红外隐身粒径

水雾隐身技术是一种较为理想且经济适用的目标特征信号控制技术。本文从辐射传输方程出发,考虑水雾粒子的本身辐射和散射,提出以红外表观透射率评价水雾粒子的红外隐身性能。应用Modified Differential Approximation(MDA)法结合MIE理论,计算了水雾粒子红外表观透射率随水雾粒子浓度和粒径的变化关系,得到水雾粒子最佳红外隐身粒径。结果表明:水雾粒子的红外表观透射率随粒子浓度的增加而减小,但当粒子的浓度增加到一定值时,红外表观透射率基本保持不变;水雾粒子的红外表观透射率随粒径的增加先减小后增大,当探测波段为3～5μm时,水雾粒子的最佳红外隐身粒径为6μm;而探测波段为8～12μm时,水雾粒子的最佳红外隐身粒径为12μm。     

A study of the active thermal control for the high energy detector on the HXMT

A thermal control system (TCS) based on the resistance heating method is designed for the High Energy Detector (HED) on the Hard X-ray Modulation Telescope (HXMT). The ground-based experiments of the active thermal control for the HED with the TCS are performed in the ambient temperature range from -15 to 20 ℃ by utilizing the pulse width to monitor the interior temperature of a NaI(Tl) crystal. Experimental results show that the NaI(Tl) crystal's interior temperature is from 17.4 to 21.7 ℃ when the temperature of the PMT shell is controlled within (20±3) ℃ with the TCS in the interesting temperature range, and the energy resolution of the HED is maintained at 16.2% @ 122 keV, only a little worse than that of 16.0% obtained at 20 ℃. The average power consumption of the TCS for the HED with a low-emissivity shell is about 4.3 W, which is consistent with the simulation.     

Thermally responsive graft copolymer of soy protein isolate and N-isopropylacrylamide: synthesis and self-assembly behavior in aqueous solution

In recent years, soy protein isolate (SPI) has attracted great attention due to its biodegradability, biocompatibility, and wide availability. It has been used in food and pharmaceutical industry such as edible films and drug delivery systems. In this study, we report the synthesis and self-assembly behavior in aqueous solution of thermally responsive graft copolymer (SPI-g-poly(N-isopropylacrylamide) (PNIPA)) of soy protein isolate and N-isopropylacrylamide in aqueous solution. SPI-g-PNIPA was synthesized in the 8 mol/l urea cushioning solution, by using ammonium persulfate as the initiator and mercaptoacetic acid as the protein unfolding agent. Laser light scattering, transmission electron microscopy, and fluorescence spectroscopy have been used to study the self-assembly behavior of SPI-g-PNIPA in aqueous solution. Above the critical micelle concentration (cmc), SPI-g-PNIPA aggregates could assemble into different structures including the simple spherical structure, spherical core–shell structure, and random coil structure, depending on the graft copolymer concentration. The graft copolymer concentration, temperature, pH value, and ionic strength were found to influence the aggregate size and morphology of SPI-g-PNIPA in aqueous solution. With increasing ionic strength, the aggregate size increases. However, pH value, SPI-g-PNIPA concentration, and temperature have complicated influences on the aggregate size. The lower critical solution temperature of the SPI-g-PNIPA at pH 8.5 is 36 °C. The method of intrinsic fluorescence spectroscopy was used for the first time to determine the cmc value of SPI-g-PNIPA in aqueous solution.     

The excitation energies and term energies of the excited states 1s2ns (n=3,4,5) and 1s2nf (n=4,5) of lithium-like systems of Z=11－20

In this paper, the full-core plus correlation (FCPC) and the Ritz method is extended to calculate the non-relativistic energies of 1s^2ns (n=3,4,5) and 1s^2nf (n=4,5) states and the wavefunctions of the lithium-like systems from Z=11－20. The mass-polarization and the relativistic correction including the kinetic-energy correction, the Darwin term, the electron－electron contact term, and the orbit－orbit interaction are evaluated perturbatively as the first-order correction. The contribution from quantum electrodynamic is also included by using the effective nuclear charge formula. The excited energies, the term-energy and fine structure, are given and compared with the other theoretical calculation and experimental results. It is shown that the correlative wave in the FCPC method embodies well the strong correlation between the 1s^2 core and the valence electron.     

An Ant Colony Optimization Algorithm for the Minimum Weight Vertex Cover Problem

Given an undirected graph and a weighting function defined on the vertex set, the minimum weight vertex cover problem is to find a vertex subset whose total weight is minimum subject to the premise that the selected vertices cover all edges in the graph. In this paper, we introduce a meta-heuristic based upon the Ant Colony Optimization (ACO) approach, to find approximate solutions to the minimum weight vertex cover problem. In the literature, the ACO approach has been successfully applied to several well-known combinatorial optimization problems whose solutions might be in the form of paths on the associated graphs. A solution to the minimum weight vertex cover problem however needs not to constitute a path. The ACO algorithm proposed in this paper incorporates several new features so as to select vertices out of the vertex set whereas the total weight can be minimized as much as possible. Computational experiments are designed and conducted to study the performance of our proposed approach. Numerical results evince that the ACO algorithm demonstrates significant effectiveness and robustness in solving the minimum weight vertex cover problem.     

Colorimetric enantiodiscrimination of mandelic acid by indicator displacement assay

The colorimetric enantiodiscrimination between mandelic acid and L-proline-Cu(II) is exploited to develop enantioselective indicator displacement assays. The sensitivity of the assay could be tuned by using a colorimetric indicator. The chromophoric ligand, pyrocatechol violet, effectively competes with the mandelic acid guest for open coordination sites on L-proline-Cu(II). The DA could be increased to 0.12 by changing the ratio of(+)- and(à)-mandelic acid concentrations that were found to be optimal from the displacement experiments. The resultant enantiomer excess versus DA relationship is linear. From the calibration curves, the absorbance values of the unknowns may be calculated for the enantiomeric excess value and the colorimetric enantiodiscrimination of mandelic acid can thus be obtained.     

化学双语教学微型课程“能量转化”的实践

化学双语教学微型课程"能量转化",在高中必修教材基础上对知识进行拓展,分析了化学反应中3种能量转化形式即化学能与光能、热能、电能的转化。内容包括介绍荧光棒的成分和作用原理;学习粗测饼干所含热量的方法,并分析误差原因;了解冷敷创可贴的应用,体会化学原理与实际生产、生活的联系;通过可乐电池的学生实验,进一步认识燃料电池。化学双语教学微型课程"能量转化"分2课时完成,教学实践包括教学目标的确定、教材的编写、2个阶段的教学过程以及实施教学评价等。     

Standard molar enthalpy of formation of [(C12H8N2)2Bi(O2NO)3] and its biological activity on Schizosaccharomyces pombe

The title complex [(C₁₂H₈N₂)₂Bi(O₂NO)₃] was synthesized by reaction of 1,10-phenanthroline (phen) and Bi(NO₃)₃·5H₂O. The structure of the complex was characterized by single-crystal X-ray diffraction, IR spectroscopy, and elemental analysis. An advanced solution-reaction isoperibol microcalorimeter was applied to determine the standard molar enthalpies of formation at 298.15 K of the complex and Bi(NO₃)₃·5H₂O, giving –(798.92 ± 5.99) and –(1986.87 ± 0.20) kJ mol⁻¹, respectively. The biological effect of the complex was evaluated by microcalorimetry on the growth of Schizosaccharomyces pombe (S. pombe). According to thermogenic curves, the corresponding thermokinetics and thermodynamic parameters were derived. The complex had good bioactivity on the growth metabolism of S. pombe, with the value of IC₅₀ being 2.8 × 10⁻⁵ mol L⁻¹.

     

Accurate estimation of solvation free energy using polynomial fitting techniques

This report details an approach to improve the accuracy of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable λ) and its application to calculating solvation free energy. The central idea is to utilize polynomial fitting schemes to approximate the thermodynamic integration data to improve the accuracy of the free energy difference estimates. Previously, we introduced the use of polynomial regression technique to fit thermodynamic integration data (Shyu and Ytreberg, J Comput Chem, 2009, 30, 2297). In this report we introduce polynomial and spline interpolation techniques. Two systems with analytically solvable relative free energies are used to test the accuracy of the interpolation approach. We also use both interpolation and regression methods to determine a small molecule solvation free energy. Our simulations show that, using such polynomial techniques and nonequidistant λ values, the solvation free energy can be estimated with high accuracy without using soft‐core scaling and separate simulations for Lennard‐Jones and partial charges. The results from our study suggest that these polynomial techniques, especially with use of nonequidistant λ values, improve the accuracy for ΔF estimates without demanding additional simulations. We also provide general guidelines for use of polynomial fitting to estimate free energy. To allow researchers to immediately utilize these methods, free software and documentation is provided via http://www.phys.uidaho.edu/ytreberg/software . © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010