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水液相下苯丙氨酸钾配合物对映异构的DFT研究 被引量:4
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作者 赵丽红 彭国强 +3 位作者 郝成欣 王佐成 姜春旭 于艳华 《化学研究与应用》 CAS 北大核心 2023年第7期1686-1695,共10页
采用DFT(密度泛函理论)的M06-2X、MN15方法和处理溶剂效应的SMD模型方法,研究了水液相环境下手性苯丙氨酸钾配合物(Phe·K^(+))的对映异构。研究发现:手性Phe·K^(+)的对映异构可在质子只以氧为桥、以氧和氮联合为桥和只以氮为... 采用DFT(密度泛函理论)的M06-2X、MN15方法和处理溶剂效应的SMD模型方法,研究了水液相环境下手性苯丙氨酸钾配合物(Phe·K^(+))的对映异构。研究发现:手性Phe·K^(+)的对映异构可在质子只以氧为桥、以氧和氮联合为桥和只以氮为桥迁移的3个通道上实现。计算表明:质子只以氮为桥迁移是最优势反应通道,隐性水溶剂效应下决速步的自由能垒是220.0 kJ/mol,显性水溶剂效应下该能垒降到114.0至122.8kJ/mol之间。结果表明:水液相下手性Phe·K^(+)的消旋反应过程十分缓慢,苯丙氨酸钾短期用于生命体同补苯丙氨酸和钾元素比较安全。 展开更多
关键词 苯丙氨酸 配合物 溶剂效应 DFT 对映异构 能垒
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河西走廊东部低温事件变化特征 被引量:3
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作者 丁文魁 杨晓玲 +1 位作者 汪作成 岳平 《干旱区地理》 CSCD 北大核心 2018年第1期17-24,共8页
根据1960—2015年河西走廊东部5个气象站逐日最低、平均气温资料,通过固定阈值和百分位阈值法定义了低温事件,采用气候统计学方法,分析了该区域低温事件的强度、极值和日数的变化特征,统计结果显示,受海拔高度、地形地势和植被覆盖的影... 根据1960—2015年河西走廊东部5个气象站逐日最低、平均气温资料,通过固定阈值和百分位阈值法定义了低温事件,采用气候统计学方法,分析了该区域低温事件的强度、极值和日数的变化特征,统计结果显示,受海拔高度、地形地势和植被覆盖的影响,河西走廊东部低温事件的空间分布均存在明显地域差异,均为高寒山区天祝强度和极值最强,日数最多,绿洲平原区凉州强度和极值最弱,日数最少。河西走廊东部年代和年低温事件强度和极值呈减弱趋势,日数呈减少趋势,2010—2015年减弱和减少的趋势尤为明显。年低温事件强度、极值和日数的时间序列均存在着周期性变化,但都没有发生气候突变,只出现了转折年份。两种标准的低温事件均出现在1~3月和11~12月,强度、极值和日数高峰值均在1月或12月。年低温事件存在一定的异常性,正常低温事件强度、极值和日数的年份概率在64.3%~80.4%,对安全生产造成危害的低温事件强度、极值偏强和特强年份的概率在7.1%~16.1%,日数偏多和特多年份的概率共为16.1%。本研究可为低温的预报预警提供技术支持,同时可为地方政府提供准确的决策依据,对区域气候变化研究和经济发展有重要意义。 展开更多
关键词 低温事件 平均气温 变化特征 河西走廊东部
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A new incremental updating algorithm for association rules
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作者 wang zuo-cheng XUE Li-xia 《重庆邮电大学学报(自然科学版)》 2007年第3期309-313,共5页
Incremental data mining is an attractive goal for many kinds of mining in large databases or data warehouses. A new incremental updating algorithm rule growing algorithm (RGA) is presented for efficient maintenance di... Incremental data mining is an attractive goal for many kinds of mining in large databases or data warehouses. A new incremental updating algorithm rule growing algorithm (RGA) is presented for efficient maintenance discovered association rules when new transaction data is added to a transaction database. The algorithm RGA makes use of previous association rules as seed rules. By RGA, the seed rules whether are strong or not can be confirmed without scanning all the transaction DB in most cases. If the distributing of item of transaction DB is not uniform, the inflexion of robustness curve comes very quickly, and RGA gets great efficiency, saving lots of time for I/O. Experiments validate the algorithm and the test results showed that this algorithm is efficient. 展开更多
关键词 规则成长算法 联合规则 增量数据挖掘 增量更新算法 数据库
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Research on spatial association rules mining in two-direction
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作者 XUE Li-xia wang zuo-cheng 《重庆邮电大学学报(自然科学版)》 2007年第3期314-317,共4页
In data mining from transaction DB, the relationships between the attributes have been focused, but the relationships between the tuples have not been taken into account. In spatial database, there are relationships b... In data mining from transaction DB, the relationships between the attributes have been focused, but the relationships between the tuples have not been taken into account. In spatial database, there are relationships between the attributes and the tuples, and most of the associations occur between the tuples, such as adjacent, intersection, overlap and other topological relationships. So the tasks of spatial data association rules mining include mining the relationships between attributes of spatial objects, which are called as vertical direction DM, and the relationships between the tuples, which are called as horizontal direction DM. This paper analyzes the storage models of spatial data, uses for reference the technologies of data mining in transaction DB, defines the spatial data association rule, including vertical direction association rule, horizontal direction association rule and two-direction association rule, discusses the measurement of spatial association rule interestingness, and puts forward the work flows of spatial association rule data mining. During two-direction spatial association rules mining, an algorithm is proposed to get non-spatial itemsets. By virtue of spatial analysis, the spatial relations were transferred into non-spatial associations and the non-spatial itemsets were gotten. Based on the non-spatial itemsets, the Apriori algorithm or other algorithms could be used to get the frequent itemsets and then the spatial association rules come into being. Using spatial DB, the spatial association rules were gotten to validate the algorithm, and the test results show that this algorithm is efficient and can mine the interesting spatial rules. 展开更多
关键词 数据挖掘 空间数据 联合规则 垂直方向 水平方向
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燃气爆炸荷载作用下地下综合管廊动力响应
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作者 王作成 沈明 李青 《建筑技术开发》 2022年第1期144-147,共4页
地下综合管廊在城市化建设中扮演着重要角色,其安全是城市正常运营的重要保障。依托工程实例,采用有限元软件ABAQUS建立管廊–土相互作用模型,分析管廊在燃气爆炸荷载作用下的动力响应和抗爆性能,进一步分析爆炸荷载的峰值和持时对地下... 地下综合管廊在城市化建设中扮演着重要角色,其安全是城市正常运营的重要保障。依托工程实例,采用有限元软件ABAQUS建立管廊–土相互作用模型,分析管廊在燃气爆炸荷载作用下的动力响应和抗爆性能,进一步分析爆炸荷载的峰值和持时对地下管廊抗爆性能的影响。结果表明,燃气爆炸荷载作用下,管廊内墙的响应最大,且燃气爆炸荷载负压对管廊作用比正压作用时的响应大;爆炸荷载峰值越大,管廊的响应越大;爆炸荷载持时为0.2 s时,管廊响应最大,爆炸荷载持时为0.4 s时,管廊响应最小。 展开更多
关键词 地下综合管廊 燃气爆炸荷载 管廊–土相互作用 动力响应
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Effect of Cooling Rate and Deformation on Microstructures and Critical Phase-Transformation Temperature of Boron-Nickel Added HSLA H-Beams 被引量:1
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作者 wang Xiao wang zuo-cheng +3 位作者 wang Xie-bin wang Yi-ran GAO Jun-qing ZHAO Xiu-ling 《Journal of Iron and Steel Research(International)》 SCIE EI CAS CSCD 2012年第2期62-66,共5页
Microstructures and critical phase-transformation temperature of boron-nickel added Nb-treated high strength low alloy (HSLA) H-beams cooled at different cooling rate, with different deformation were investigated. C... Microstructures and critical phase-transformation temperature of boron-nickel added Nb-treated high strength low alloy (HSLA) H-beams cooled at different cooling rate, with different deformation were investigated. Continuous cooling transformation (CCT) diagram of this new type of steel was obtained by using Gleeble 1500 ther- momechanical simulator. Microstructures and hardness, especially micro-hardness of the experimental steel were in- vestigated by optical microscopy (OM), scanning electron microscope (SEM), Rockwell and Vickers hardness tests. Phase analysis was also studied by X^ray diffraction (XRD). The results indicated that with increase of cooling rate, microstructures of continuous cooled specimens gradually transformed from polygonal ferrite and pearlite, grain boundary ferrite and bainite, bainite and martensite to single martensite. The CCT diagram revealed that slow cool- ing was needed to avoid austenite-bainite transformation to ensure toughness of this steel. By plastic deformation of 40%, austenite-ferrite transformation temperature increased by 46℃, due to deformation induced ferrite transfor- mation during continuous cooling, but Rockwell hardness has little change. 展开更多
关键词 thermomechanical simulation HSLA H-beam microstructure CCT diagram
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