A new photoelastic model for studying fatigue crack closure

The photoelastic analysis of crack tip stress intensity factors has been historically developed for use on sharp notches in brittle materials that idealize the cracked structure. This approach, while useful, is not applicable to cases where residual effects of fatigue crack development (e.g., plasticity, surface roughness) affect the applied stress intensity range. A photoelastic model of these fatigue processes has been developed using polycarbonate, which is sufficiently ductile to allow the growth of a fatigue crack. The resultant stress field has been modeled mathematically using the stress potential function approach of Muskhelishvili to predict the stresses near a loaded but closed crack in an elastic body. The model was fitted to full-field photoelastic data using a combination of a generic algorithm and the downhill simplex method. The technique offers a significant advance in the ability to characterize the behavior of fatigue cracks with plasticity-induced closure, and hence to gain new insights into the associated mechanisms.     

改进遗传人工神经网络在组合导航中的应用

鉴于常规卡尔曼滤波算法组合导航系统数据融合算法中,存在易于发散的缺陷,尝试将遗传优化人工神经网络引入组合导航系统中.针对传统遗传算法存在的易早熟、算法稳定性差、固定的交叉和变异概率影响收敛效果等缺点,采用浮点式编码方式,两两竞争的选择策略、引入突变操作、重新定义交叉算子和自适应的交叉变异算子等措施进行了遗传算法的改进.仿真结果表明,改进后的算法更为有效,并且精度与常规卡尔曼滤波算法相当.     

三维N-S方程计算隐式有限体积法

利用NND有限差分格式，发展了一种新的完全隐式的有限体积数值方法，以求解与时间相关的N－S方程．对通过单元体界面的无粘流和粘性流通量均作隐式处理．对绕流钝锥体和不同攻角的气动辅助实验飞行器的高超声速粘性流和化学反应流获得了定常数值解．对流加热率和流场电子密度的计算值与实验数据进行了比较，符合较好，证实了本方法的精确性．     

并行计算机和计算流体力学并行算法

对研制计算流体力学高效并行算法及软件具有重要意义的并行计算问题提出了导引性的看法．首先综述了并行计算机的主要设计特征并简要描述了市场现有的几种并行系统．接着介绍了一些有关研制并行算法及评价其性能的重要概念．然后讨论了如何使分布式内存并行计算机的运行负载不平衡和通信开销达到最小．最后列举了计算流体力学某些算例的测试结果．本文的重点是结构网格和分程序结构网格的应用，但这些概念和方法对非结构网格同样有效     

弹塑性本构积分算法

本文运用模态应力,模态应变等概念,发展了一种本构积分中点算法。在简正坐标系下得到简单的算法公式。并对算法的精度和稳定性进行了计算验证和理论分析。本文算法的精度和稳定性比通用的屈服面校正方法——切线刚度—径向拉回方法要好。该法对复杂载荷情况下的弹塑性分析有一定的价值。     

Network-based ranking methods for prediction of novel disease associated microRNAs

BackgroundMany studies have shown roles of microRNAs on human disease and a number of computational methods have been proposed to predict such associations by ranking candidate microRNAs according to their relevance to a disease. Among them, machine learning-based methods usually have a limitation in specifying non-disease microRNAs as negative training samples. Meanwhile, network-based methods are becoming dominant since they well exploit a “disease module” principle in microRNA functional similarity networks. Of which, random walk with restart (RWR) algorithm-based method is currently state-of-the-art. The use of this algorithm was inspired from its success in predicting disease gene because the “disease module” principle also exists in protein interaction networks. Besides, many algorithms designed for webpage ranking have been successfully applied in ranking disease candidate genes because web networks share topological properties with protein interaction networks. However, these algorithms have not yet been utilized for disease microRNA prediction.MethodsWe constructed microRNA functional similarity networks based on shared targets of microRNAs, and then we integrated them with a microRNA functional synergistic network, which was recently identified. After analyzing topological properties of these networks, in addition to RWR, we assessed the performance of (i) PRINCE (PRIoritizatioN and Complex Elucidation), which was proposed for disease gene prediction; (ii) PageRank with Priors (PRP) and K-Step Markov (KSM), which were used for studying web networks; and (iii) a neighborhood-based algorithm.ResultsAnalyses on topological properties showed that all microRNA functional similarity networks are small-worldness and scale-free. The performance of each algorithm was assessed based on average AUC values on 35 disease phenotypes and average rankings of newly discovered disease microRNAs. As a result, the performance on the integrated network was better than that on individual ones. In addition, the performance of PRINCE, PRP and KSM was comparable with that of RWR, whereas it was worst for the neighborhood-based algorithm. Moreover, all the algorithms were stable with the change of parameters. Final, using the integrated network, we predicted six novel miRNAs (i.e., hsa-miR-101, hsa-miR-181d, hsa-miR-192, hsa-miR-423-3p, hsa-miR-484 and hsa-miR-98) associated with breast cancer.ConclusionsNetwork-based ranking algorithms, which were successfully applied for either disease gene prediction or for studying social/web networks, can be also used effectively for disease microRNA prediction.     

Low‐memory iterative density fitting

A new low‐memory modification of the density fitting approximation based on a combination of a continuous fast multipole method (CFMM) and a preconditioned conjugate gradient solver is presented. Iterative conjugate gradient solver uses preconditioners formed from blocks of the Coulomb metric matrix that decrease the number of iterations needed for convergence by up to one order of magnitude. The matrix‐vector products needed within the iterative algorithm are calculated using CFMM, which evaluates them with the linear scaling memory requirements only. Compared with the standard density fitting implementation, up to 15‐fold reduction of the memory requirements is achieved for the most efficient preconditioner at a cost of only 25% increase in computational time. The potential of the method is demonstrated by performing density functional theory calculations for zeolite fragment with 2592 atoms and 121,248 auxiliary basis functions on a single 12‐core CPU workstation. © 2015 Wiley Periodicals, Inc.     

A consensus successive projections algorithm – multiple linear regression method for analyzing near infrared spectra

The successive projections algorithm (SPA) is widely used to select variables for multiple linear regression (MLR) modeling. However, SPA used only once may not obtain all the useful information of the full spectra, because the number of selected variables cannot exceed the number of calibration samples in the SPA algorithm. Therefore, the SPA-MLR method risks the loss of useful information. To make a full use of the useful information in the spectra, a new method named “consensus SPA-MLR” (C-SPA-MLR) is proposed herein. This method is the combination of consensus strategy and SPA-MLR method. In the C-SPA-MLR method, SPA-MLR is used to construct member models with different subsets of variables, which are selected from the remaining variables iteratively. A consensus prediction is obtained by combining the predictions of the member models. The proposed method is evaluated by analyzing the near infrared (NIR) spectra of corn and diesel. The results of C-SPA-MLR method showed a better prediction performance compared with the SPA-MLR and full-spectra PLS methods. Moreover, these results could serve as a reference for combination the consensus strategy and other variable selection methods when analyzing NIR spectra and other spectroscopic techniques.     

Development of models for prediction of the antioxidant activity of derivatives of natural compounds

Antioxidants are important for maintaining the appropriate balance between oxidizing and reducing species in the body and thus preventing oxidative stress. Many natural compounds are being screened for their possible antioxidant activity. It was found that a mushroom pigment Norbadione A, which is a pulvinic acid derivative, shows an antioxidant activity; the same was found for other pulvinic acid derivatives and structurally related coumarines. Based on the results of in vitro studies performed on these compounds as a part of this study quantitative structure–activity relationship (QSAR) predictive models were constructed using multiple linear regression, counter-propagation artificial neural networks and support vector regression (SVR). The models have been developed in accordance with current QSAR guidelines, including the assessment of the models applicability domains. A new approach for the graphical evaluation of the applicability domain for SVR models is suggested. The developed models show sufficient predictive abilities for the screening of virtual libraries for new potential antioxidants.     

基于内源性致香物质和化学计量学的烟草感官评价研究

采用主成分分析法结合遗传算法和神经网络,建立了基于烟草内源性致香物质的感官质量评价预测模型。利用气相色谱-质谱(GC-MS)技术对超临界萃取-分子蒸馏所得烟草精油中的内源性致香组分进行定性定量分析,汇总各类致香指标后,对其进行主成分分析;以提取所得5个主成分的得分作为输入变量,感官评吸分数作为输出变量,分别使用标准BP神经网络和遗传算法(GA)优化的BP神经网络建立预测模型。对比实验结果表明,GA优化后的模型预测效果更优,其预测值与实验值间的相关系数为0.96,预测均方根误差为1.81,说明GA-BP模型具有更好的拟合能力和预测能力,该模型能有效地预测烟草精油的感官品质。