Computational simulation of Belousov–Zhabotinskii oscillating chemical reaction

The suitability of computational simulation of the Belousov–Zhabotinskii oscillating chemical reaction by differential kinetic methodology for resolving nonlinear multi-component system is demonstrated in this work. According to the Field–KÖrÖs–Noyes mechanism and the Oregonator model, the change of the concentrations of HBrO₂, bromide ion and cerium ion are simulated. The results of computational simulation are consistent with experimental results very well. At the same time, the effect of variables and parameters, especially the rate constant on the oscillation curve, are investigated deeply. A simple method of estimating rate constants is obtained through simulation the concentrations of key components of the system, and then comparison the simulation results with the experimental ones. The reasonable rate constant is also proposed.     

A hybrid clustering and graph based algorithm for tagSNP selection

TagSNP selection, which aims to select a small subset of informative single nucleotide polymorphisms (SNPs) to represent the whole large SNP set, has played an important role in current genomic research. Not only can this cut down the cost of genotyping by filtering a large number of redundant SNPs, but also it can accelerate the study of genome-wide disease association. In this paper, we propose a new hybrid method called CMDStagger that combines the ideas of the clustering and the graph algorithm, to find the minimum set of tagSNPs. The proposed algorithm uses the information of the linkage disequilibrium association and the haplotype diversity to reduce the information loss in tagSNP selection, and has no limit of block partition. The approach is tested on eight benchmark datasets from Hapmap and chromosome 5q31. Experimental results show that the algorithm in this paper can reduce the selection time and obtain less tagSNPs with high prediction accuracy. It indicates that this method has better performance than previous ones.     

Cryo-EM image alignment based on nonuniform fast Fourier transform

In single particle analysis, two-dimensional (2-D) alignment is a fundamental step intended to put into register various particle projections of biological macromolecules collected at the electron microscope. The efficiency and quality of three-dimensional (3-D) structure reconstruction largely depends on the computational speed and alignment accuracy of this crucial step. In order to improve the performance of alignment, we introduce a new method that takes advantage of the highly accurate interpolation scheme based on the gridding method, a version of the nonuniform fast Fourier transform, and utilizes a multi-dimensional optimization algorithm for the refinement of the orientation parameters. Using simulated data, we demonstrate that by using less than half of the sample points and taking twice the runtime, our new 2-D alignment method achieves dramatically better alignment accuracy than that based on quadratic interpolation. We also apply our method to image to volume registration, the key step in the single particle EM structure refinement protocol. We find that in this case the accuracy of the method not only surpasses the accuracy of the commonly used real-space implementation, but results are achieved in much shorter time, making gridding-based alignment a perfect candidate for efficient structure determination in single particle analysis.     

校务系统中的Web服务应用

从拓展校务系统的角度,介绍了 Web服务在校务系统中的理论模型和实现方法.     

氯化聚乙烯双亲性接枝聚合物的合成与表征（Ⅰ）

采用“架桥剂”法,以马来酸酐（ＭＡＮ）为“架桥剂”,使氯化聚乙烯（ＣＰＥ）主链上接上一定数量的酸酐基团,然后利用接上去的酸酐基团与ＰＭＭＡ－ＯＨ、ＰＥＧ、ＰＰＧ、ＰＴＭＧ等反应合成了主链疏水、支链亲水或疏水的双亲性聚合物,并用ＩＲ、ＴＧ－ＤＴＡ进行了表征。     

Diffractive-phase-element design that implements several optical functions

A scheme for the design of diffractive phase elements (DPE's) that integrates several optical functions is presented in a consistent sense based on the general theory of amplitude-phase retrieval and the Yang-Gu algorithm [Appl. Opt. 33, 209 (1994)]. We extend the original Yang-Gu algorithm to treat a system illuminated by a beam of incident light whose components are at different wavelengths, and a set of equations for determining the phase distribution of the DPE is derived. The profile of a surface-relief DPE can be designed with an iterative algorithm. Numerical simulations are carried out for the design of one-dimensional DPE's capable of both demultiplexing different wavelength components and focusing each partial wave at predetermined positions. The influence of the extension of sampling points in the DPE's from ideal geometric points to physical spots on design results is also investigated. The numerical simulation results show that the new algorithm can be used successfully to design the desired DPE's. It is therefore expected to be useful in the design of DPE's for micro-optical systems.     

Stability of three-dimensional metallic glass Ni68B21Si11

Under isothermal and linear heating conditions, the thermal stability of the three-dimensional metallic glass Ni₆₈B₂₁Si₁₁, produced by rapid quenching of the denucleated melt (RQDM), has been systematically studied using PE DSC7 differential scanning calorimetry in relation to denucleation of liquid alloy prior to rapid quenching, pre-anneal treatment of amorphous specimens, and cooling rate. The following results were observed. First, the thermal stability of metallic glass prepared by RQDM is obviously enhanced because of the removal of pre-existing nuclei in advance. This is substantiated by the experimental data showing that the projected life of three-dimensional metallic glass Ni₆₈B₂₁Si₁₁ is increased by an order of magnitude at 400 K. Secondly, pre-anneal treatment of the amorphous alloy leads to a reduction of temperature for the onset of crystallization,T _x, and crystallization heat, H. Finally, quenching rates have little effect on the thermal stability of amorphous alloys.     

考虑虚拟电厂可信容量的新能源电力系统容量市场出清模型

随着风电和光伏发电装机规模快速增长,系统出现了发电容量充裕度不足的问题。为确保电力系统中的充足发电容量,需要引入容量市场机制。相比于大型火电机组的长建设周期和高投资成本,分布式可调节资源聚合的虚拟电厂（virtual powerplant,VPP）建设周期短、投资小、见效快,是为系统提供发电容量的有效资源。因此,构建了虚拟电厂可信容量（unforcedcapacity,UCAP）计算方法并提出一种考虑虚拟电厂可信容量的新能源电力系统容量市场出清模型。虚拟电厂可信容量计算模型考虑了其功率、能量以及运行特性。容量市场出清模型在考虑发电侧风电、光伏、传统机组的基础上,增加用电侧虚拟电厂参与市场。容量市场出清模型中考虑了高峰容量需求、基本容量需求、电能需求、谷荷需求、爬坡功率需求等系统约束。最后通过算例分析了虚拟电厂可信容量、市场容量总需求量以及新能源装机容量对市场出清结果的影响,验证了本文虚拟电厂可信容量计算方法以及容量市场出清模型的有效性。     

佛手凉果加工过程中功能性成分与抗氧化性分析

佛手凉果是具有功能特性的岭南特色凉果品种,探究佛手凉果制作过程中功能性成分及其体外抗氧化活性变化规律,可为佛手凉果产业工艺优化与改良提供依据。结果表明,加工提高了佛手中总酸、多糖、黄酮和膳食纤维含量,导致多酚含量下降。制作过程中,1,1－二苯基－2－三硝基苯(DPPH)自由基、2,20 -联氮- 2 -三硝基苯肼(ABTS)自由基清除能力和铁离子还原抗氧化能力(Ferric Reducing Antioxidant Power, FRAP)呈现先下降后上升的趋势,效果分别是新鲜佛手的1.35倍、1.57倍和2.16倍。总黄酮与FRAP之间呈现极显著相关性(P＜0.01);与DPPH、ABTS呈显著相关性(P＜0.05);有机酸、总多糖分别与ABTS和FRAP之间相关性(P＜0.05)。为此,在佛手凉果的制作过程中,糖制和干燥工艺对功能性成分的转化与浓缩起关键作用,可作为工艺优化的重点。