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在总结前人钨中空位及其团簇的能量学和动力学行为的研究成果基础上,采用第一性原理方法系统计算了钨中空位及其团簇的结合能和扩散能垒。研究发现,交换关联泛函PW91和PBE较PBEsol、AM05和LDA更适合用于计算钨空位的能量学性质。基于第一性原理计算结果对文献中单空位形成能、双空位作用性质等争议性问题进行了讨论,并对钨经验势进行了评估。研究结果表明,钨中孤立单空位间总是相互排斥,而空位团簇(Vn>3)对单空位具有很强的吸引作用,其结合能随着所含空位个数增多呈现波动性增大的趋势。空位团簇稳定结构可通过最小化Wigner-Seitz表面积来确定,其结合能与Vn与Vn-1之间的Wigner-Seitz面积之差呈正比。 相似文献
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Weronika Gonciarz ukasz Lechowicz Mariusz Urbaniak Wiesaw Kaca Magdalena Chmiela 《International journal of molecular sciences》2021,22(1)
Infections due to Gram-negative bacteria Helicobacter pylori may result in humans having gastritis, gastric or duodenal ulcer, and even gastric cancer. Investigation of quantitative changes of soluble biomarkers, correlating with H. pylori infection, is a promising tool for monitoring the course of infection and inflammatory response. The aim of this study was to determine, using an experimental model of H. pylori infection in guinea pigs, the specific characteristics of infrared spectra (IR) of sera from H. pylori infected (40) vs. uninfected (20) guinea pigs. The H. pylori status was confirmed by histological, molecular, and serological examination. The IR spectra were measured using a Fourier-transform (FT)-IR spectrometer Spectrum 400 (PerkinElmer) within the range of wavenumbers 3000–750 cm−1 and converted to first derivative spectra. Ten wavenumbers correlated with H. pylori infection, based on the chi-square test, were selected for a K-nearest neighbors (k-NN) algorithm. The wavenumbers correlating with infection were identified in the W2 and W3 windows associated mainly with proteins and in the W4 window related to nucleic acids and hydrocarbons. The k-NN for detection of H. pylori infection has been developed based on chemometric data. Using this model, animals were classified as infected with H. pylori with 100% specificity and 97% sensitivity. To summarize, the IR spectroscopy and k-NN algorithm are useful for monitoring experimental H. pylori infection and related inflammatory response in guinea pig model and may be considered for application in humans. 相似文献
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国家电网公司信息化程度越来越高,单机运维审计系统产生的数据量日益增多,对海量数据高效率存储分析性能严重下降,系统稳定性降低。为满足国家电网当前对运维审计系统数据存储分析以及系统稳定性的需求,在Hadoop开源架构的基础上,本文提出基于Hadoop集群的海量数据分布式存储方法和基于Heartbeat的心跳检测技术,实现基于Hadoop的电力运维审计系统。〖JP2〗实验测试结果表明,基于Hadoop的电力运维审计系统相比单机系统可用性提高了8.42%,大大提升了存储分析海量数据的性能,具有系统工作稳定和服务不间断等优势。 相似文献
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Bin Zhang Xuesong Jiang Fei Shen Xueming He Yong Fang Qiuhui Hu 《International Journal of Food Science & Technology》2021,56(6):2588-2595
This work intends to develop an online experimental system for screening of deoxynivalenol (DON) contamination in whole wheat meals by visible/near-infrared (Vis/NIR) spectroscopy and computer vision coupling technology. Spectral and image information of samples with various DON levels was collected at speed of 0.15 m s−1 on a conveyor belt. The two-type data were then integrated and subjected to chemometric analysis. Discriminant analysis showed that samples could be classified by setting 1000 μg kg−1 as the cut-off value. The best correct classified rate obtained in prediction was 93.55% based on fusion of spectral and image features, with reduced prediction uncertainty as compared to single feature. However, quantification of DON by quantitative analysis was not successful due to poor model performance. These results indicate that, although not accurate enough to provide conclusive result, this coupling technology could be adopted for rapid screening of DON contamination in cereals and feeds during processing. 相似文献
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《Ceramics International》2021,47(24):33941-33955
Graphene and carbon nanotube (CNT) have been the striking reinforcements for ceramics as a function of their unique structures together with exceptional multi-performance. However, the reinforcing efficiency could only be fully confirmed if they were homogenously dispersed throughout the whole ceramic matrix. The poor dispersion properties of graphene and CNT restricted the further development of advanced carbon nanomaterials reinforced ceramic. Very recently, the hybridization of graphene and CNT was proposed to reach full utilization of graphene and CNT through preventing the aggregations in ceramic. Herein, this review discussed the preparation techniques, composition, microstructures and properties of hybrid graphene-CNT (HGC) reinforced ceramic, highlighting the hybridization strategies of graphene and CNT. Additionally, the computer simulation was employed to advance the development of three–dimensional HGC reinforced ceramics. 相似文献