Software package for 3D viscous gas flow simulation on multiprocessor computer systems

A parallel software package designed for the numerical simulation of three-dimensional viscous gas flows is presented. The numerical algorithm is based on kinetically consistent difference schemes used on locally refined grids. The software package has been tested in various super-and subsonic flow problems. It provides an opportunity for the direct simulation of turbulent flows. The efficiency of parallelization is analyzed depending on the problem size and the number of processors.     

季铵型阳离子蔗渣纤维素对甘蔗清汁的澄清研究

利用新型的季铵型阳离子蔗渣纤维素作为澄清剂,对甘蔗清汁进行吸附脱色研究.本实验在单因素试验结果的基础上,分别选取纯度提高率和色值降低率作为考查指标,利用SPSS软件进行正交试验的设计和数据分析.通过最佳工艺参数的优化试验,得出如下结论:反应温度为80℃、蔗汁中阳离子蔗渣纤维素复合物的加入量为0.4g/100mL甘蔗清汁、接触时间为40min、pH值8.     

Solving nonlinear integer programs with large-scale optimization software

This paper describes recent experience in tackling large nonlinear integer programming problems using the MINOS large-scale optimization software. A technique is presented for extending the constrained search approach used in MINOS to exploring integer-feasible solutions once a continuous optimal solution is obtained. Computational experience with this approach is described for two classes of problems: quadratic assignment problems and pipeline network design problems.     

Variational Quantum Chemistry Programs in JaqalPaq

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.     

Amplification of chirality as a pathway to biological homochirality

Amplification of enantiomeric enrichment is a key feature for the chemical evolution of biological homochirality from the origin of chirality. The aggregations of the enantiomers by diastereomeric interactions enable the modification of their enantiomeric excess during some chemical processes. Fluorine-containing chiral compounds possess large amplification effect via distillation, sublimation and achiral chromatography by self-disproportionation. Asymmetric amplifications in enantioselective catalysis occur by the differential formation and reactivity between homochiral and heterochiral aggregate in solution.We described the amplification of ee in asymmetric autocatalysis of 5-pyrimidyl alkanol in the reaction between diisopropylzinc and pyrimidine-5-carbaldehdye. During the reactions extremely low ee (ca. 0.00005% ee) can be amplified to achieve more than 99.5% ee. Since the proposed origins of chirality such as CPL, quartz, chiral organic crystals of achiral compounds and statistical fluctuation of ee can initiate the asymmetric autocatalysis with amplification of ee, the proposed origin of chirality can be linked with enantiopure organic compound in conjunction with amplification of ee by asymmetric autocatalysis. In addition, we described that the carbon isotopically chiral compound triggers the asymmetric autocatalysis of 5-pyrimiodyl alkanol to afford the enantioenriched product with the absolute configuration correlated with that of carbon isotope chirality, that is, isotope chirality including hydrogen isotopes can control the enantioselectivity of asymmetric addition of alkyl metal reagent to aldehyde.     

A novel (18)O inverse labeling-based workflow for accurate bottom-up mass spectrometry quantification of proteins separated by gel electrophoresis

In the present work we report on a novel and fast protocol for accurate bottom-up protein quantification that overcomes the drawbacks of in-gel digestion and MALDI analysis, while maintaining their benefits. It relies on the following steps: (i) gel electrophoresis separation of proteins, (ii) fast in-gel protein digestion with trypsin, (iii) (18)O-labeling through the decoupled method, (iv) quantification through selected peptides previously chosen using the (18)O inverse labeling approach and that, finally, (v) it takes advantage of software specifically developed to select the peptides that will drive the quantification of the protein in an automated mode. We have accurately quantified the following six proteins: glycogen phosphorylase, BSA, ovalbumin, carbonic anhydrase, trypsin inhibitor, and α-lactalbumin. As a case study we have quantified the protein vitellogenin in plasma of Cyprinus carpio exposed to high levels of estrogens. The proposed new protocol was validated against the traditional ELISA method; both were found to provide comparable results (non-parametric Mann-Whitney U-test).     

PN结伏安特性的实验研究

介绍了验证PN结伏安关系特性实验的实验原理,并利用绘图软件Origin7.5对实验数据进行处理.结果表明,PN结的扩散电流和两端的正向电压之间满足指数关系.通过与理论公式的比较,准确地测出了玻尔兹曼常数.     

用计算机辅助测量液体的粘滞系数

主要说明用自制光电门配合计算机辅助测量液体粘滞系数的原理和方法,当小球挡住光电门的光路时,会使光敏管产生一个电脉冲,可以利用计算机声卡配合audition软件捕捉这个脉冲,从而实现小球下落时间的测量,提高实验的精确度。     

基于MATLAB软件对不同偏振光在不同介质中的传播过程的动态模拟

利用MATLAB软件对不同偏振光在真空、各向同性介质、线型各向异性介质以及圆型各向异性介质中的传播过程进行了三维动态模拟,能够加深学生对光的偏振概念以及各种偏振光与不同介质之间相互作用原理的理解。     

基于COMSOL软件下截锥体电阻的计算

本文应用Comsol软件讨论了截锥体内电势和电流的分布,并计算了截锥体的电阻.