Efficient lookup table using a linear function of inverse distance squared

The major bottleneck in molecular dynamics (MD) simulations of biomolecules exist in the calculation of pairwise nonbonded interactions like Lennard‐Jones and long‐range electrostatic interactions. Particle‐mesh Ewald (PME) method is able to evaluate long‐range electrostatic interactions accurately and quickly during MD simulation. However, the evaluation of energy and gradient includes time‐consuming inverse square roots and complementary error functions. To avoid such time‐consuming operations while keeping accuracy, we propose a new lookup table for short‐range interaction in PME by defining energy and gradient as a linear function of inverse distance squared. In our lookup table approach, densities of table points are inversely proportional to squared pair distances, enabling accurate evaluation of energy and gradient at small pair distances. Regardless of the inverse operation here, the new lookup table scheme allows fast pairwise nonbonded calculations owing to efficient usage of cache memory. © 2013 Wiley Periodicals, Inc.     

地面目标雷达与红外特性数据库构建

为了对地面目标雷达与红外特性测试的各类数据进行统一规范化管理,使其高效应用,分析各类数据的特性及其处理方式,构建了目标特性数据库管理系统;数据库的整体设计中,在数据头和数据文件方案基础上增加了自动跟随数据表编号的路径生成方法,结合了接口式的运作结构,模块化的数据库功能和层次化的数据表结构设计思路;数据库的编制基于Access数据库管理软件和VC++编程软件,通过ADO数据库访问技术加以实现,详细描述了ADO接口的编程步骤,并对本接口不同指针的入库频率和提取效率进行了对比择优;在运行中,提出了主、副数据库移植性管理方法;工作实践验证了目标特性数据库管理系统的可靠性和高效性,为地面目标特性的测试与分析提供了良好的数据支撑。     

内蒙古地区沙生植物--沙枣对亚硝酸盐分解作用的研究

利用分光光度法研究了内蒙古地区沙生植物———沙枣对亚硝酸盐的分解作用。结果表明,沙枣中富含的维生素C、维生素E和脯氨酸等抗氧化剂可以作为还原剂与亚硝酸盐作用,从而降低亚硝酸盐的含量;加入的沙枣量愈多,随时间延长对亚硝酸盐的分解能力亦增强,但不呈线性关系。试验结果表明,沙枣不仅可以作水土保持、防沙造林的先锋树种,还由于它富含抗氧化物,可作为人体降低体内亚硝胺生成的良好补充源。     

Production of Raw Starch-Saccharifying Thermostable and Neutral Glucoamylase by the Thermophilic Mold <Emphasis Type="Italic">Thermomucor indicae-seudaticae</Emphasis> in Submerged Fermentation

Among physical and nutritional parameters optimized by “one variable at a time” approach, four cultural variables (sucrose, MgSO₄ ^.7H₂O, inoculum size, and incubation period) significantly affected glucoamylase production. These variables were, therefore, selected for optimization using response surface methodology. The p-values of the coefficients for linear effect of sucrose and inoculum size were less than 0.0001, suggesting them to be the key experimental variables in glucoamylase production. The enzyme production (34 U/ml) attained under optimized conditions (sucrose, 2%; MgSO₄ ^.7H₂O, 0.13%; yeast extract, 0.1%; inoculum size, 5 × 10⁶ spores per 50 ml production medium; incubation time, 48 h; temperature, 40°C; and pH 7.0) was comparable with the value predicted by polynomial model (34.2 U/ml). An over all 3.1-fold higher enzyme titers were attained due to response surface optimization. The experimental model was validated by carrying out glucoamylase production in shake flasks of increasing capacity (0.25–2.0 l) and 22-l laboratory bioreactors (stirred tank and airlift), where the enzyme production was sustainable. Furthermore, the fermentation time was reduced from 48 h in shake flasks to 32 h in bioreactors.     

基于6S模型的遥感影像逐像元大气纠正算法

大气纠正的目的是从遥感影像中去除大气影响,并反演获取地物真实反射率。介绍了一种逐像元对遥感影像进行大气纠正的算法,该算法基于6S(Second Simulation of the Satellite Signal in the Solar Spectrum)大气辐射传输模型计算建立的查找表(look-up table),并利用地面暗目标(dark object)进行陆地气溶胶光学厚度的自动反演,由于气溶胶的分布具有空间连续性,在获取地面暗目标气溶胶光学厚度值后,通过空间插值的方法计算影像中非暗目标像元的气溶胶光学厚度值,经过查找表二次插值计算,逐像元进行大气纠正并获取像元地表反射率值。以Landsat5遥感影像为例,介绍了算法流程,展示了大气纠正的结果。结果显示,利用查找表逐像元大气纠正的算法,能够在一定程度上去除云雾对影像的影响,更加精确的对遥感影像进行大气纠正并获取地物的真实反射率。     

An adjustable approach to fuzzy soft set based decision making

Molodtsov’s soft set theory was originally proposed as a general mathematical tool for dealing with uncertainty. Recently, decision making based on (fuzzy) soft sets has found paramount importance. This paper aims to give deeper insights into decision making based on fuzzy soft sets. We discuss the validity of the Roy-Maji method and show its true limitations. We point out that the choice value designed for the crisp case is no longer fit to solve decision making problems involving fuzzy soft sets. By means of level soft sets, we present an adjustable approach to fuzzy soft set based decision making and give some illustrative examples. Moreover, the weighted fuzzy soft set is introduced and its application to decision making is also investigated.     

等效电子组态(l1+l1-)的谱项波函数及能量矩阵的电子杨表表示

把电子组态（l^1 l^1-）给出的填布杨图称为电子杨表,给出了有关电子杨表与无微扰波函数之间的对应关系式,证明了电子杨表的正交归一性质,给出了电子组态（l^1 l^1-）谱项波函数的电子杨表表示,证明了由电子杨表给出的（l^1 l^1-）电子组态的能量矩阵为对角矩阵。     

Calculated coupling constants 1J(X–Y) and 1K(X–Y), and fundamental relationships among the reduced coupling constants for molecules HmX–YHn,with X,Y ═ 1H, 7Li, 9Be, 11B, 13C, 15N, 17O, 19F, 31P, 33S,and 35Cl

Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) calculations have been performed to determine coupling constants ¹J(X–Y) for 65 molecules H_mX–YH_n, with X,Y ═ ¹H, ⁷Li, ⁹Be, ¹¹B, ¹³C, ¹⁵N, ¹⁷O, ¹⁹F, ³¹P, ³³S, and ³⁵Cl. The computed ¹J(X–Y) values are in good agreement with available experimental data. The reduced coupling constants ¹K(X–Y) have been derived from ¹J(X–Y) by removing the dependence on the magnetogyric ratios of X and Y. Patterns are found for the reduced coupling constants on a ¹K(X–Y) surface that are related to the positions of X and Y in the periodic table.     

立式螺旋管汽液两相流沸腾传热恶化实验研究

本文实验研究了低质量流速(500～800 kg·m~(-2)·s~(-1))下的立式螺旋管临界热负荷,对沸腾传热恶化壁温特性和螺旋管临界热负荷影响因素进行分析.并同前人工作汇总,以流量,压力和临界干度为参数,建立了基于局部条件假设的立式螺旋管临界热负荷查询表(Look-Up-Table),共272个点.压力范围6.5～21 MPa,质量流速范围500～1800 kg·m~(-2)·s~(-1).     

关于自正交的整表代数码

整表代数是群代数的推广，它的理想是群代数码的推广．本文给出了整表代数的单边理想是自正交理想的必要充分条件．