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不同溴取代对多溴联苯醚分子平面结构的影响
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作者 薛秀玲 吴志渊 +1 位作者 李吉安 马蕊 《环境化学》 CAS CSCD 北大核心 2017年第1期133-140,共8页
多溴联苯醚(PBDEs)同系物有209种,溴取代数和位置不同,对其空间结构稳定性有影响,PBDEs分子平面可能会发生扭转,继而影响它们的物理化学性质,因此研究最稳定的存在构型及溴取代对PBDEs平面结构的影响尤为重要.本文以多溴联苯醚为研究对... 多溴联苯醚(PBDEs)同系物有209种,溴取代数和位置不同,对其空间结构稳定性有影响,PBDEs分子平面可能会发生扭转,继而影响它们的物理化学性质,因此研究最稳定的存在构型及溴取代对PBDEs平面结构的影响尤为重要.本文以多溴联苯醚为研究对象,通过Gaussian03软件在B3LYP/6-31G*水平下运用量子化学方法分别对PBDEs进行强制平面结构优化和非平面结构优化,并对数据进行分析得出Br取代对PBDEs分子结构的影响.结果表明,所考察的PBDEs均为非平面结构更稳定,即Br取代会引起PBDEs平面结构扭转.从分子的量子化学参数分析,非平面结构优化的PBDEs的醚键键角(θ_(C—O—C))变小,1,1'位键长(R_(C1—O)、R_(O—C1'))和6,6'位键长(R_(C6—*)、R_(C6'—*))增大,偶极距μ值增大,但二面角(D)大小与R_(C6—*)、R_(C6'—*)无明显变化规律. 展开更多
关键词 多溴联苯醚(PBDEs) Br取代 平面结构优化 强制平面结构优化 量子化学参数
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关于长方体包装件的集装结构优化设计方案
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作者 马金盛 曾晓华 《包装工程》 CAS CSCD 北大核心 2002年第3期71-72,78,共3页
在长方体包装件的集装运输过程中 ,为了方便常采用习惯法。分析了习惯装法的不足之处 ,在平面结构优化中提出了全面搜索优化法和最小边长余量法两种方法 ;在空间结构优化中提出了平面优化附加垂直方向摆层优化法和全方位摆层空间集装优... 在长方体包装件的集装运输过程中 ,为了方便常采用习惯法。分析了习惯装法的不足之处 ,在平面结构优化中提出了全面搜索优化法和最小边长余量法两种方法 ;在空间结构优化中提出了平面优化附加垂直方向摆层优化法和全方位摆层空间集装优化法两种方法。 展开更多
关键词 长方体包装件 集装结构 优化设计 集装运输 空间结构优化 运输包装 平面结构优化 集装箱
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Comparison on construction of strut-and-tie models for reinforced concrete deep beams 被引量:2
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作者 仇一颗 刘霞 《Journal of Central South University》 SCIE EI CAS 2011年第5期1685-1692,共8页
With consideration of the differences between concrete and steel,three solutions using genetic evolutionary structural optimization algorithm were presented to automatically develop optimal strut-and-tie model for dee... With consideration of the differences between concrete and steel,three solutions using genetic evolutionary structural optimization algorithm were presented to automatically develop optimal strut-and-tie model for deep beams.In the finite element analysis of the first method,the concrete and steel rebar are modeled by a plane element and a bar element,respectively.In the second method,the concrete and steel are assigned to two different plane elements,whereas in the third method only one kind of plane element is used with no consideration of the differences of the two materials.A simply supported beam under two point loads was presented as an example to verify the validity of the three proposed methods.The results indicates that all the three methods can generate optimal strut-and-tie models and the third algorithm has powerful capability in searching more optimal results with less computational effort.The effectiveness of the proposed algorithm III has also been demonstrated by other two examples. 展开更多
关键词 reinforced concrete deep beam topology optimization strut-and-tie model genetic evolutionary structural optimization
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Unraveling the roles of mesoporous TiO2 framework in CH3NH3PbI3 perovskite solar cells 被引量:2
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作者 Juntian Zhou Xiantao Wei +7 位作者 Jun Zhu Xi Yang Haihong Niu Lei Wan Ping Jiang Jinzhang Xu Ru Zhou Guozhong Cao 《Science China Materials》 SCIE EI CSCD 2020年第7期1151-1162,共12页
Both of planar and mesoporous architectures prevail for perovskite solar cells(PSCs).However,it is still an open question how the architecture affects the performance of PSCs.The inconsistent results in the references... Both of planar and mesoporous architectures prevail for perovskite solar cells(PSCs).However,it is still an open question how the architecture affects the performance of PSCs.The inconsistent results in the references often create confusion.In particular,the specific roles of mesoporous frameworks are yet to be well elaborated and require further clarification.In this study,we carefully compared the properties of perovskite films and the device performances for both architectures to unravel the roles of mesoporous TiO2 framworks in CH3NH3PbI3 PSCs.The detailed characterizations of structural,microscopic,optical and electrical properties revealed that the presence of mesoporous TiO2 framework contributed to enlarged perovskite crystal sizes,enhanced light harvesting,efficient electron extration and suppressed charge recombination.As a result,compared with the planar device,the mesoporous device yielded an improved power conversion efficiency of 18.18%,coupled with a reduced hystersis.This study reveals the benefits of mesoporous TiO2 framework in PSCs and provides the guidance for the design and optimization of architectures for high-performance devices. 展开更多
关键词 perovskite solar cells CH3NH3PbI3 device architecture electron transporting layer electron extraction
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