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用LOL-π分析展示B_(3)N_(3)六元环的离域π电子和芳香性——推荐一个普适性的计算化学实验 被引量:2
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作者 程学礼 赵燕云 +2 位作者 左健 禚林海 孙媛媛 《大学化学》 CAS 2023年第8期318-325,共8页
B_(3)N_(3)独特的六元环结构是研究非苯芳香性的理想模板。本实验在B3LYP-D3(BJ)/def2-TZVP水平上优化了B_(3)N_(3)六元环结构并进行频率验证,用Multiwfn3.7(dev)绘制了其LOL-π填色图,完美展示了六元环的离域π电子分布和非苯芳香性特... B_(3)N_(3)独特的六元环结构是研究非苯芳香性的理想模板。本实验在B3LYP-D3(BJ)/def2-TZVP水平上优化了B_(3)N_(3)六元环结构并进行频率验证,用Multiwfn3.7(dev)绘制了其LOL-π填色图,完美展示了六元环的离域π电子分布和非苯芳香性特征。实验普适性和可操作性强,安全性高,易于推广。 展开更多
关键词 B_(3)N_(3)六元环 LOL-π 离域Π键 芳香性
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借助Multiwfn实现物理化学性质描述符的可视化:以单环B5N5为例
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作者 程学礼 赵燕云 +2 位作者 李峰 杨永娟 韩建梅 《大学化学》 CAS 2023年第11期301-308,共8页
借助化学软件实现物理化学性质描述符的可视化能够极大地丰富课堂教学的内容,展现化学中的美。本文基于分子轨道绘制了仅由π电子贡献的定域化轨道定位函数(LOL-π)填色图、电子定域化函数(ELF)和扫描隧道显微镜(STM)图像,用表面静电势... 借助化学软件实现物理化学性质描述符的可视化能够极大地丰富课堂教学的内容,展现化学中的美。本文基于分子轨道绘制了仅由π电子贡献的定域化轨道定位函数(LOL-π)填色图、电子定域化函数(ELF)和扫描隧道显微镜(STM)图像,用表面静电势、平均局部离子化能(ALIE)、局部电子亲合能(LEA)可视化了分子表面反应位点,并用相互作用区域指示函数(IRI)和非键作用(NCI)函数分析揭示了B5N5单环的成键情况和弱相互作用,是把科研成果应用于课堂教学的典型范例。 展开更多
关键词 物理化学性质描述符可视化 M06-2X-D3 分子轨道 表面静电势 亲电/亲核位点 IRI
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经典固形物吸收模型在超声波和脉冲真空渗透脱水中的应用性研究(英文)
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作者 邓云 yanyun zhao 《食品科学》 EI CAS CSCD 北大核心 2009年第11期109-114,共6页
评价了经典固形物吸收模型在超声波或脉冲真空渗透过程中固形物吸收预测的应用性,调查了超声波或脉冲真空对固形物吸收动力学的影响。浸没于60%(W/W)糖浆中的圆柱状苹果在振荡(55r/min)、脉冲真空(5min 13MPa+5min大气压+5min 13MPa+165... 评价了经典固形物吸收模型在超声波或脉冲真空渗透过程中固形物吸收预测的应用性,调查了超声波或脉冲真空对固形物吸收动力学的影响。浸没于60%(W/W)糖浆中的圆柱状苹果在振荡(55r/min)、脉冲真空(5min 13MPa+5min大气压+5min 13MPa+165min大气压)或超声波(50/60Hz)脱水3h。比较七个经典模型的R2、χ2、RMSE和E值,Two-term模型的预测值与超声波或脉冲真空过程中固形物吸收值间拟合度最高。根据有限圆柱的Fick定理,溶质扩散系数在5.72×10-11到9.25×10-11m2/s间变化。脉冲真空处理引起了最大量的固形物吸收量(3.02%)和最高的扩散速率(9.25×10-11m2/s)。 展开更多
关键词 苹果 模型 渗透脱水 脉冲真空:固形物吸收 超声波
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Effects of extreme soil water stress on photosynthetic efficiency and water consumption characteristics of Tamarix chinensis in China's Yellow River Delta 被引量:10
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作者 Yuan Gao Jiangbao Xia +3 位作者 Yinping Chen yanyun zhao Qingxian Kong Ying Lang 《Journal of Forestry Research》 SCIE CAS CSCD 2017年第3期491-501,共11页
Soil moisture is a major limiting factor for plant growth on shell ridge islands in the Yellow River Delta. However, it is difficult to carry out situ experiment to study dominant plant photosynthesis physiological on... Soil moisture is a major limiting factor for plant growth on shell ridge islands in the Yellow River Delta. However, it is difficult to carry out situ experiment to study dominant plant photosynthesis physiological on the shell ridge islands under extreme soil water stress. To evaluate the adaptability of plants to light and moisture variations under extreme soil moisture conditions present on these islands, we measured photosynthetic gas exchange process, chlorophyll fluorescence, and stem sap flow variables for 3-year-old trees of Tamarix chinensis Lour, a restoration species on these islands, subjected to three types of soil water levels: waterlogging stress (WS), alternating dry-wet (WD), and severe drought stress (SS) to inform decisions on its planting and management on shell ridge islands. Gas exchange, chlorophyll fluorescence, and stem sap flow in T. chinensis were then measured. Net photosynthetic rate (PN), transpiration rate (E), and water use efficiency (WUE) were similar under WS and alternating dry-wet conditions, but their mean E and WUE differed significantly (P 〈 0.05). Under SS, the PN, E and WErE of T. chinensis leaves varied slightly, and mean PN, E and WUE were all low. Apparent quantum efficiency (AQY), light compensation point (LCP), light saturation point (LSP), and maximum net photosynthetic rate (PNmax) of leaves were not significantly different (P 〉 0.05) under WS and dry-wet conditions; however, under extreme drought stress, compared with the dry-wet conditions, LCP was higher, Lsp was lower, and AQy and PNmax were both at the lowest level. Therefore, drought stress weakened light adaptability of leaves, and the efficiency of light transformation was poorer. (3) Maximum photochemical efficiency (Fv/Fm) and the actual photochemical efficiency (ΦPSII) were similar under waterlogged stress and dry-wet conditions, indicating a similar healthy photosynthetic apparatus and photosynthetic reaction cen- ter activity, respectively. Under SS, Fv/Fm was 0.631, and the coefficient of non-photochemical quenching (NpQ) was 0.814, which indicated that while the photosynthetic mechanism was damaged, the absorbed light energy was mainly dissipated in the form of heat, and the potential photosynthetic productivity was significantly reduced. The daily cumulants of sap flow of T. chinensis under drywet alternation and severe drought stress were. 22.25 and 63.97% higher, respectively, than under waterlogging stress. Daily changes in sap flow velocity for T. chinensis differed under the three soil water levels. Stem sap flow was weak at night under severe drought stress. Under drywet alternation, daytime average stem sap flow velocity was the highest, and night stem flow accounted for 10.26% of the day cumulants, while under waterlogged stress, the average nightly stem flow velocity was the highest, accounting for 31.82% of the day cumulants. These results provide important information for regional vegetation restoration and ecological reconstruction. 展开更多
关键词 Chlorophyll fluorescence Gas exchange parameters Light use efficiency Stem sap flow Wateruse efficiency
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High-resolution remote sensing data can predict household poverty in pastoral areas,Inner Mongolia,China 被引量:1
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作者 Peng Han Qing Zhang +1 位作者 yanyun zhao Frank Yonghong Li 《Geography and Sustainability》 2021年第4期254-263,共10页
The accurate prediction of poverty is critical to efforts of poverty reduction,and high-resolution remote sensing(HRRS)data have shown great promise for facilitating such prediction.Accordingly,the present study used ... The accurate prediction of poverty is critical to efforts of poverty reduction,and high-resolution remote sensing(HRRS)data have shown great promise for facilitating such prediction.Accordingly,the present study used HRRS with 1 m resolution and 238 households data to evaluate the utility and optimal scale of HRRS data for predicting household poverty in a grassland region of Inner Mongolia,China.The prediction of household poverty was improved by using remote sensing indicators at multiple scales,instead of indicators at a single scale,and a model that combined indicators from four scales(building land,household,neighborhood,and regional)provided the most accurate prediction of household poverty,with testing and training accuracies of 48.57%and 70.83%,respectively.Furthermore,building area was the most efficient indicator of household poverty.When compared to conducting household surveys,the analysis of HRRS data is a cheaper and more time-efficient method for predicting household poverty and,in this case study,it reduced study time and cost by about 75%and 90%,respectively.This study provides the first evaluation of HRRS data for the prediction of household poverty in pastoral areas and thus provides technical support for the identification of poverty in pastoral areas around the world. 展开更多
关键词 Weighted relative wealth index Classification tree Inner Mongolia grassland MULTI-SCALE
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Glutamicibacter nicotianae AT6:A new strain for the efficient biodegradation of tilmicosin
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作者 Huijuan Li Hao Zhou +4 位作者 Liling Fan Long Meng yanyun zhao Lanmei zhao Bo Wang 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2024年第8期182-192,共11页
The degradation of tilmicosin(TLM),a semi-synthetic 16-membered macrolide antibiotic,has been receiving increasing attention.Conventionally,there are three tilmicosin degradation methods,and among them microbial degra... The degradation of tilmicosin(TLM),a semi-synthetic 16-membered macrolide antibiotic,has been receiving increasing attention.Conventionally,there are three tilmicosin degradation methods,and among them microbial degradation is considered the best due to its high efficiency,eco-friendliness,and low cost.Coincidently,we found a new strain,Glutamicibacter nicotianae sp.AT6,capable of degrading high-concentration TLM at 100 mg/L with a 97%removal efficiency.The role of tryptone was as well investigated,and the results revealed that the loading of tryptone had a significant influence on TLM removals.The toxicity assessment indicated that strain AT6 could efficiently convert TLM into less-toxic substances.Based on the identified intermediates,the degradation of TLM by AT6 processing through two distinct pathways was then proposed. 展开更多
关键词 TILMICOSIN Glutamicibacter nicotianae BIODEGRADATION Degradation pathway Pharmaceutical wastewater
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Vegetation pattern in Shell Ridge Island in China's Yellow River Delta 被引量:6
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作者 yanyun zhao Xiangming HU +4 位作者 Jingtao LIU zhaohua LU Jiangbao XIA Jiayi TIAN JunshengMA 《Frontiers of Earth Science》 SCIE CAS CSCD 2015年第3期567-577,共11页
In general, coastal habitat conditions are extremely harsh, with the ecological equilibrium inextric- ably related to the plant community. Understanding the natural vegetation features of a coastal zone with little hu... In general, coastal habitat conditions are extremely harsh, with the ecological equilibrium inextric- ably related to the plant community. Understanding the natural vegetation features of a coastal zone with little human disturbance could provide a reference for future vegetation restoration and ecosystem maintenance ser- vices. In this study, the vegetation patterns of Wangzi Shell Ridge Island in the Yellow River Delta were investigated. A total of 35 taxa of vascular plants were documented, representing 15 families and 33 genera (of which most were mono-specific). Surveys identified only one to eight taxa in each plot. From sea to land, the vegetation showed a typical zonal distribution pattern. There was a correlation between the landform and important factors that influenced the plants including soil factors and distance from the sea. Thus, the taxa distribution and vegetation had a significant correlation with landform. The dune crest, backdune and interdune lowlands were areas with weak storm surges and were the important locations for the taxa to be become established. Plants along the high-tide line formed important defenses from large waves and high winds. The significant protection provided a suitable living environment for many organisms with high medicinal value. Special attention and protection could be provided to this area by reducing the use of the beach road and enclosing the complete section from sea to land with a protective fence. In addition, vegetation protection and restoration on Shell Ridge Island would aid in the formulation and implementation of reintroduction strate- gies for similar vegetation in similar habitats. 展开更多
关键词 WETLAND vegetation diversity LANDFORM zonaldistribution conservation value
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Flora characteristics of Chenier Wetland in Bohai Bay and biogeographic relations with adjacent wetlands
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作者 yanyun zhao zhaohua LU +1 位作者 Jingtao LIU Shugang HU 《Frontiers of Structural and Civil Engineering》 SCIE EI CSCD 2017年第4期620-628,共9页
A key step towards the restoration of heavily disturbed fragile coastal wetland ecosystems is determin- ing the composition and characteristics of the plant communities involved. This study determined and char- acteri... A key step towards the restoration of heavily disturbed fragile coastal wetland ecosystems is determin- ing the composition and characteristics of the plant communities involved. This study determined and char- acterized the community of higher plants in the Chenier wetland of Bohai Bay using a combination of field surveys, quadrat approaches, and multivariate statistical analyses. This community was then compared to other adjacent wetlands (Tianjin, Qinhuangdao, Laizhouwan, Jiaozhou- wan, and Yellow River Delta wetland) located near the Huanghai and Bohai Seas using principal coordinate analysis (PCoA). Results showed a total of 56 higher plant species belonging to 52 genera from 20 families in Chenier wetland, the majority of which were dicotyledons. Single-species families were predominant, while larger families, including Gramineae, Compositae, Leguminosae, and Chenopodiaceae contained a higher number of species (cache〉6 species). Cosmopolitan species were also dominant with apparent intrazonality. Abundance (number of species) of temperate species was twice that of tropical taxa. Species number of perennial herbs, such as Gramineae and Compositae, was generally higher. Plant diversity in the Chenier wetland, based on the Shannon- Wiener index, was observed to be between the Qinhuang- dao and Laizhouwan indices, while no significant difference was found in other wetlands using the Simpson index. Despite these slight differences in diversity, PCoA based on species abundance and composition of the wetland flora suggest that the Bohai Chenier community was highly similar to the coastal wetlands in Tianjin and Laizhouwan, further suggesting that these two wetlands could be important breeding grounds and resources for the restoration of the plant ecosystem in the Chenier wetland. 展开更多
关键词 Bohai Bay Chenier coastal wetland floristicgeography restoration
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Characterization of a new smog chamber for evaluating SAPRC gas-phase chemical mechanism
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作者 Kangwei Li Chao Lin +8 位作者 Chunmei Geng Stephen White Linghong Chen Zhier Bao Xin Zhang yanyun zhao Lixia Han Wen Yang Merched Azzi 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2020年第9期14-22,共9页
A new state-of-the-art indoor smog chamber facility(CAPS-ZJU) has been constructed and characterized at Zhejiang University,which is designed for chemical mechanism evaluation under well-controlled conditions.A series... A new state-of-the-art indoor smog chamber facility(CAPS-ZJU) has been constructed and characterized at Zhejiang University,which is designed for chemical mechanism evaluation under well-controlled conditions.A series of characterization experiments were performed to validate the well-established experimental protocols,including temperature variation pattern,light spectrum and equivalent intensity(JNO2),injection and mixing performance,as well as gases and particle wall loss.In addition,based on some characterization experiments,the auxiliary wall mechanism has been setup and examined.Fifty chamber experiments were performed across a broad range of experimental scenarios,and we demonstrated the ability to utilize these chamber data for evaluating SAPRC chemical mechanism.It was found that the SAPRC-11 can well predict the 03 formation and NO oxidation for almost all propene runs,with 6 hr △(O3-NO) model error of-3%±7%,while the final O3 was underestimated by-20% for isoprene experiments.As for toluene and p-xylene experiments,it was confirmed that SAPRC-11 has significant improvement on aromatic chemistry than earlier version of SAPRC-07,although the aromatic decay rate was still underestimated to some extent.The model sensitivity test has been carried out,and the most sensitive parameters identified are the initial concentrations of reactants and the light intensity as well as HONO offgasing rate and 03 wall loss rate.All of which demonstrated that CAPS-ZJU smog chamber could derive high quality experimental data,and could provide insights on chamber studies and chemical mechanism development. 展开更多
关键词 MECHANISM CHEMICAL CAPS
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