Level Set interface treatment and its application in Euler method

Level Set interface treatment method is introduced into Euler method,which is employed for interface treatment method for multi-materials. Combined with the ghost fluid method,the moving interface is tracked. Fifth-order WENO spatial discretization and third-order TVD Runge-Kutta time discretization methods are used. Shock-wave action on bubble,implosion and velocity field Shock effect bubbles; implosion and velocity field are simulated by means of LS-MMIC3D programmed by C++. Nu-merical results show that t...     

A Novel Electrochemical Sensor for Detection of Molinate Using ZnO Nanoparticles Loaded Carbon Electrode

In this work, electrochemical detection of molinate herbicide was studied by developing a novel sensor based on carbon paste incorporated with zinc oxide (ZnO) nanoparticles using cyclic (CV) and square wave voltammetric (SWV) techniques. Molinate exhibited one well resolved peak at pH of 3.0 phosphate buffer solution (PBS), which was irreversible. The lowest possible detection limit of 1.0×10^?8 M was achieved in the concentration range of 0.002 μM to 0.25 μM. The modifying ability of ZnO nanoparticles was responsible for such a low level sensing in water and soil samples.     

A comparative multivariate analysis of nitrilase enzymes: An ensemble based computational approach

Nitrilases, member of nitrilase superfamily catalyse the hydrolysis of different nitriles to corresponding amides and acids. In this article, we demonstrate two-fold computational comparative analysis on coding gene sequences, amino acid sequences, three-dimensional structure of the nitrilases from different species and discovered conserved motifs linked with related species. A large ensemble-based dataset was utilized from bacteria, fungi, plants and animals. Here, we used comparative genomics, motif analyses and Bayesian phylogenetic analyses in combination with structural analyses [molecular dynamics simulation, principal component analysis (PCA), dynamic cross correlation (DCCM), root mean squared inner product (RMSIP), free energy surface (FES)] to investigate the evolution, ecological relationship and structure-function association of nitrilase family. The inferred evolutionary tree displayed nitrilase gene clusters to be shared among bacteria, fungi and plants. Structural analysis revealed that the folding of catalytic sites is similar among species; however, the loop region varies. We provide evidence based on PCA that the nitrilases are clustered into different clades due to variation in side chains. Numerous of significant correlations were found between sequence clades and the structural discriminating properties of nitrilases originating from different species. The results are consistent with the hypothesis that bacterial nitrilases are in ecological and evolutionary relationships with fungi and plants during plant-pathogen interaction to large extent. This compact and detail results also open new dimensions for further studying and improvement of industrially important nitrilase enzymes.     

基于Topomer CoMFA方法对芳基硫代吲哚衍生物的分子建模与设计

采用Topomer CoMFA方法对30个芳基硫代吲哚衍生物进行三维定量关系研究,建立了3D-QSAR模型,所得模型的交叉验证相关系数q~2,非交叉验证相关系数r~2,外部验证的复相关系数Q_(ext)~2分别为0.562,0.878,0.985,结果表明该模型具有较好的稳定性和预测能力.Topomer CoMFA模型等势面提供的立体场与静电场可视化图像,直观的揭示了这一系列化合物中不同取代基结构对其生物活性的影响,运用这些信息进行分子设计,在理论上获得了5个具有较高活性的新化合物,该QSAR的实验结果可为合成新药提供理论参考.     

果皮对脐橙可溶性固形物可见/近红外检测精度的影响

利用可见/近红外半透射光谱技术对未剥皮(完整)和剥皮脐橙的可溶性固形物(SSC)进行检测,探索果皮对脐橙SSC检测精度的影响。采用QualitySpec型光谱仪获取未剥皮和剥皮脐橙在350~1 000 nm波段的可见/近红外光谱,并从光谱和模型性能两方面分析果皮的影响。对未剥皮和剥皮脐橙平均光谱进行比较,并提取前20个主成分进行多元方差分析;应用偏最小二乘(PLS)回归结合不同预处理方法分别建立未剥皮和剥皮脐橙SSC的预测模型,对预测模型性能进行比较,并对预测集样本的预测残差平方进行方差分析。结果表明,在5%置信水平下,果皮对脐橙SSC检测精度的影响是显著的。未剥皮和剥皮脐橙SSC的最优PLS模型的预测集相关系数和预测均方根误差分别为0.888,0.456%和0.944,0.324%。     

The Mixed Kuper-Camassa-Holm-Hunter-Saxton Equations

In this paper, a mixed Kuper-CH-HS equation by a Kupershmidt deformation is introduced and its integrable properties are studied. Moreover, that the equation can be viewed as a constraint Hamiltonian flow on the coadjoint orbit of Neveu-Schwarz superalgebra is shown.     

烟草中多酚类物质的超高效液相色谱指纹图谱及聚类分析

利用超声萃取-超高效液相色谱法对30个烟草样品（4个品种）的多酚类物质进行了快速分离与检测。实验以7个主要共有峰为评价指标,采用“计算机辅助中药指纹图谱相似度计算软件”计算处理,建立了不同种类烟草中多酚类物质的UPLC指纹图谱,并对烟草样品进行了聚类分析。结果表明：这种基于烟草多酚指纹图谱的分析策略是一种可同时实现整体性、模糊性分析且简便易行的方法模式,为烟草识别及烟草制品的质量控制提供了部分科学依据。同时该方法具有操作简单快速,精密度、稳定性和重现性良好等优点。     

立式电机模态仿真与实验研究

振动是电机的重要性能指标。本文在MSC.NASTRAN仿真环境下,利用有限元方法对立式电机进行了电机整机的模态仿真,得到了整机的前五阶固有振动频率、振型等参数值。根据仿真结果,分析了整机的危险位置和振型。进行了电机模态试验,验证虚拟样机和数值模拟的有效性。结果表明,系统不会发生共振。最后,在力学分析的基础上对结构进行优化,为立式电机的改进和振动测试提供了参考。     

A CLASS OF TWO-STEP CONTINUITY RUNGE-KUTTA METHODS FOR SOLVING SINGULAR DELAY DIFFERENTIAL EQUATIONS AND ITS STABILITY ANALYSIS

In this paper, a class of two-step continuity Runge-Kutta（TSCRK） methods for solving singular delay differential equations（DDEs） is presented. Analysis of numerical stability of this methods is given. We consider the two distinct cases： （i）τ≥ h, （ii）τ 〈 h, where the delay τ and step size h of the two-step continuity Runge-Kutta methods are both constant. The absolute stability regions of some methods are plotted and numerical examples show the efficiency of the method.     

考虑参数不确定性的非线性梁随机振动分析

非线性系统的随机振动分析一直是结构动力学领域中的难点,已有一些研究表明基于矩等效的线性化方法在功率谱预测上会得到不恰当的分析结果;另一方面,由于不确定性在实际工程中普遍存在,如果同时考虑非线性和不确定性,更是显著增加了问题难度。本文以具有非线性非理想边界梁为研究对象,基于梁模型的动力学微分方程推导了对应的广义频响函数,并应用Volterra级数理论建立了非线性系统随机振动的谱分析方法,最后,结合蒙特卡洛抽样方法计算了具有参数不确定性非线性梁响应功率谱的均值和方差,讨论了不确定性对结构随机振动响应统计特征的影响。