检索结果-南通市图书馆

溶液法原位大面积制备钙钛矿光电薄膜成膜的同步辐射可视化结晶过程研究

在线全文

学校读者我要写书评

暂无评论

物理学报 2024年第6期73卷 184-192页

作者：杨迎国冯尚蕾李丽娜复旦大学微电子学院上海201433 复旦大学光伏科学与技术全国重点实验室上海201433 中国科学院上海高等研究院上海同步辐射光源上海201204 中国科学院上海应用物理研究所上海201800 中国科学院大学北京100049

溶液法是新型光电器件制备的重要手段,然而以钙钛矿半导体材料为代表的薄膜样品制备通常需要在手套箱环境下完成,传统的实验表征大多在空气环境下进行,这显然很难反映薄膜结构与器件性能间的真实关联,因此急需对溶液成膜过程的微结构演... 详细信息

溶液法是新型光电器件制备的重要手段,然而以钙钛矿半导体材料为代表的薄膜样品制备通常需要在手套箱环境下完成,传统的实验表征大多在空气环境下进行,这显然很难反映薄膜结构与器件性能间的真实关联,因此急需对溶液成膜过程的微结构演变开展原位实时研究.为了实现溶液法成膜中的结构与形貌的同步辐射掠入射广角散射实时观测,本文结合上海同步辐射光源线站布局,报道了一种基于手套箱的原位成膜观测装置,可实现标准手套箱环境(c(H_(2)O,O_(2))<1×10^(-6))下远程控制薄膜旋涂、涂布及样品后处理,并实时可视化监测微结构和形貌演变.基于该装置进行的钙钛矿薄膜狭缝涂布大面积成膜结晶过程的原位GIWAXS/GISAXS(gtrazing incidence wide and small angle X-ray scattering)可视化测试揭示了薄膜微结构转变的内在驱动力:钙钛矿薄膜沉积界面层的优化对提升钙钛矿成核速率、诱导结晶择优取向、形成晶粒有序堆叠等具有“共性作用”,同时在成膜过程中的新生中间相显著提升软晶格薄膜质量和稳定性.基于各层均采用卷对卷全溶液狭缝涂布方法制备的大面积全柔性三维钙钛矿薄膜太阳能电池转换效率提升至5.23%(单个器件面积约15 cm^(2)),为迄今报道的这一体系该尺寸的全溶液狭缝涂布柔性钙钛矿器件的最高器件效率之一.因而,基于该同步辐射原位GIWAXS/S/GISAXS装置可以获得控制薄膜生长界面特性和薄膜品质的关键工艺,指导优化制备薄膜的最佳工艺条件.

关键词：同步辐射掠入射X射线散射手套箱环境钙钛矿薄膜软晶格微结构演化

Estimation of n-Octanol/water Partition Coeffi-cients(lgK_(ow)) and the Aqueous Solubility(-lg_(Sw)) of all PCDF Congeners by Density Functional Theory

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2006年第9期25卷 1134-1140页

作者： yang guo-ying YU Jing WANG Zun-Yao LIU Hong-Xia School of Biological and Chemical Engineering Jiaxing University Jiaxing Zhejiang 314001 China Department of Material and Chemical Engineering Guilin Institute of Technology Guilin Guangxi 541004 China School of the Environment Naniing University Nanjing Jiangsu 210093 China

Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.

关键词： polychlorinated dibenzofurans (PCDFs) n-octanol/water partition coefficients (lgKow) aqueous solubility (-lgSw) quantitative structureproperty relationship (QSPR) density functional theory (DFT)

Theoretical and Experimental Studies on the Reaction Mechanism of Cl_2 + I_2 = 2ICl

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2006年第8期25卷 985-991页

作者： yang guo-ying YUAN Li-Xia SUN De-Sheng WANG Zun-Yao JIANG Tao College of Biological and Chemical Engineering Jiaxing University Jiaxing Zhejiang 314001 China School of Chemistry and Chemical Engineering Nanjing University of Technology Nanjing Jiangsu 210009 China

The gas phase reaction mechanism of Cl2 ＋ I2 = 2ICl has been theoretically investigated by DFF method at the B3LYP/3-21 G＊ level. Transition states of three reaction channels were consequently given. The results indicate that in the title reaction the least activation energy of bi-molecular reaction was smaller than the dissociation energies of I2 and Cl2, and thus the reaction mechanism was the course of molecule-molecule interaction at low reaction rate. If other factors such as illumination were taken into account, I2 could dissociate into I atoms and then react with Cl2, or Cl2 dissociates into CI atoms and reacts with I2. These were photochemical reactions with high reaction speed. The theoretical results were further validated with absorbance measurement at 516 nm.

关键词： chlorine iodine iodine chloride transition state,density functional theory spectrophotometry

Synthesis of granulated Li_(1.33)Mn_(1.67)O_(4) via two antisolvent methods for lithium adsorption from gas-produced water

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Chemical Engineering 2024年第5期69卷 34-46页

作者： Jun Qiu Lu-Ri Bao Wei guo ying yang Shu-ying Sun National Engineering Research Center for Integrated Utilization of Salt Lake Resource East China University of Science and TechnologyShanghai 200237China

Gas-produced water is an accompanying wastewater in the natural gas extraction process,and it is a potential liquid lithium resource that contains a considerable amount of *** study investigated the feasibility of using manganese-based ion sieves to adsorb and extract lithium from gas-produced *** we focused on the applicability of two different granulation methods,extrusion and droplet,in gas-produced water *** types of H_(1.33)Mn_(1.67)O_(4) particles were prepared by the extrusion method(EHMO)and the droplet method(DHMO).The porosity of DHMO was much higher than that of EHMO,and the adsorption performance of DHMO increased with the decrease of binder *** prepared with a binder concentration of 0.14 g·ml^(-1)exhibited the best adsorption performance in gas-produced water,and the Li^(+)adsorption capacity could reach 25.14 mg·g^(-1).In gas-produced water,the adsorption equilibrium of DHMO only took 9 h,and the adsorption process conformed to the Langmuir model and pseudo-second-order kinetic *** pore diffusion model(PDM)could well describe its adsorption ***,DHMO showed a great selectivity to Li^(+),and the selectivity order of DHMO in gas-produced water was Li^(+)>Ba^(2+)>>Mg^(2+),Ca^(2+),Sr^(2+)>>Na^(+)>>K^(+).After 20 cycles,the Li^(+)adsorption capacity was still higher than 17.30 mg·g^(-1),and the rate of manganese dissolution was less than 1%.

关键词： Gas-produced water Granulation Li_(1.33)Mn_(1.67)O_(4)

Determination of the Toxicities of 16 Halogenated Benzenes to Photobacterium Phosphoreum and 2D- and 3D-QSAR Studies

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2010年第7期29卷 1007-1014页

作者： CAO Si-Tong WANG Xiu LIU Hong-Xia yang guo-ying WANG Zun-Yao Garment andArt Design College Jiaxing University Jiaxing Zhefiang 314001 China Biological and Chemical Engineering College Jiaxing Zhejiang 314001 China

In this paper we take photobacterium phosphoreum （T3） as the experimental bacteria, and determine the half-inhibitory concentration （-1gEC50） against the photobacterium phosphoreum of 16 halogenated benzenes. Using B3LYP method of DFT in the Gaussian 03 program, we obtain the structural and thermodynamic descriptors of 16 halogenated benzenes by fully-optimized calculation at the 6-311G＊＊ level. Taking the structural and thermodynamic descriptors as theoretical descriptors, the 2D QSAR model （R2 = 0.983） was established, which can be utilized to predict -lgEC50 of halogenated benzene according to the corrected linear solvation energy theory based on the experimental data of-lgECs0. In addition, the relationship between the toxicity and 3D spatial structure of the compound is studied by comparing the molecular similarity index analysis （CoMSIA） of 3D-QSAR method. By cross validation, the correlation coefficient q2 of CoMSIA model is 0.687, and the conventional correlation coefficient R2 = 0.958. The model is stable and reliable with great predictive ability. The 3D-QSAR model shows that the toxicity of halogenated benzene compound is mainly affected by the characteristics of hydrophobie field of the substituted halogens.

关键词： halogenated benzene toxicity (-lgEC50) DFT QSAR

Studies on the Reaction Mechanism of Br_2+I_2=2IBr

在线全文

学校读者我要写书评

暂无评论

Chinese Journal of Structural Chemistry 2006年第10期25卷 1280-1286页

作者： ZHAO Hui-Ming YUAN Li-Xia yang guo-ying SUN De-Sheng WANG Zun-Yao CHI Qing-Qing School of Biological and Chemical Engineering Jiaxing University Jiaxing Zhejiang 314001 China School of Science Nanjing University of Technology Jiangsu 210009 China

The reaction mechanism of Br2 ＋ I2 = 2IBr was investigated at the （U）MP2/3-21G^＊ level, and one four-centred transition state as well as two three-atom molecules （IBr2,I2Br） were thus obtained. The same result was achieved by comparing the activation energy of three reaction paths, i.e., the minimum activation energy of the bimolecular elementary reaction Br2 ＋ I2 = 2IBr is less than the dissociation energy of Br2 or I2. It is thus theoretically proved that the title reaction occurs more easily in the bimolecular form without light initiation. However, once the reaction system was initiated by light through the reaction path of Br atom reacting with I2 or I atom reacting with Br2, the title reaction was completed quickly, which was verified with absorbance measurement at 516 nm in the present study.

关键词： bromine iodine iodine bromide transition state reaction mechanism spectrophotometry

Revealing the stability origins of 596 days-humidity-stable semitransparentperovskite solar cells

在线全文

学校读者我要写书评

暂无评论

Journal of Energy Chemistry 2024年第7期94卷 208-216页

作者： Tian Chen ying yang Congtan Zhu Weihuang Lin Qilin Dai Xueyi guo School of Metallurgy and Environment Central South UniversityChangsha 410083HunanChina Department of Chemistry Physics and Atmospheric SciencesJackson State UniversityJacksonMS 39217USA

Hybrid organic-inorganic perovskites(HOIPs)hold promise in the field of optoelectronics due to their excellent photoelectric conversion ***,the ion migration and hygroscopicity of these perovskite solar cells need to be ***,we presented semitransparent perovskite solar cells(ST-PSCs)using hole transport layer(HTL)combined with polyaniline(PANI)to stabilize HTL/perovskite interface,achieving a humidity durability(RH,50%-90%)for 596 days(14304 h)without ***,the decrease in hydrolysis products(LiF)showed the interaction between PANI with the addi-tives in HTL dramatically inhibited the water uptake and corrosion on MAPbI_(3),*** PANI modified samples had a higher I/Pb ratio and lower trap state density,which indicated the passivation effect of PANI on the uncoordinated Pb^(2+)and iodine ***,PANI successfully stabilized the interface and perovskite by inhibiting the formation of Pb^(0) and Au migration as long period *** work presented an interfacial design to develop HOiP in air with high humidity stability.

关键词： HTL/perovskite interface Polyaniline-passivation Humidity-degradation mechanism lon migration

From ancient wisdom to modern science:Gut microbiota sheds light on property theory of traditional Chinese medicine

在线全文

学校读者我要写书评

暂无评论

Journal of Integrative Medicine 2024年第4期22卷 413-444页

作者： Ya-nan yang Jia-guo Zhan ying Cao Chong-ming Wu School of Chinese Materia Medica Tianjin University of Traditional Chinese MedicineTianjin 301617China Tianjin Key Laboratory of Therapeutic Substance of Traditional Chinese Medicine Tianjin 301617China

The property theory of traditional Chinese medicine(TCM) has been practiced for thousands of years,playing a pivotal role in the clinical application of TCM. While advancements in energy metabolism,chemical composition analysis, machine learning, ion current modeling, and supercritical fluid technology have provided valuable insight into how aspects of TCM property theory may be measured, these studies only capture specific aspects of TCM property theory in isolation, overlooking the holistic perspective inherent in TCM. To systematically investigate the modern interpretation of the TCM property theory from multidimensional perspectives, we consulted the Chinese Pharmacopoeia(2020 edition) to compile a list of Chinese materia medica(CMM). Then, using the Latin names of each CMM and gut microbiota as keywords, we searched the PubMed database for relevant research on gut microbiota and CMM. The regulatory patterns of different herbs on gut microbiota were then summarized from the perspectives of the four natures, the five flavors and the meridian tropism. In terms of the four natures, we found that warm-natured medicines promoted the colonization of specific beneficial bacteria,while cold-natured medicines boosted populations of some beneficial bacteria while suppressing pathogenic bacteria. Analysis of the five flavors revealed that sweet-flavored and bitter-flavored CMMs positively influenced beneficial bacteria while inhibiting harmful bacteria. CMMs with different meridian tropism exhibited complex modulative patterns on gut microbiota, with Jueyin(Liver) and Taiyin(Lung) meridian CMMs generally exerting a stronger effect. The gut microbiota may be a biological indicator for characterizing the TCM property theory, which not only enhances our understanding of classic TCM theory but also contributes to its scientific advancement and application in healthcare.

关键词： Traditional Chinese medicine Property theory Gut microbiota Four natures Five flavors Meridian tropism

Vortex identification based on the Liutex method and its effect on fish passage upstream

在线全文

学校读者我要写书评

暂无评论

Journal of Hydrodynamics 2024年第1期36卷 130-141页

作者： Chun-ying Shen Rui-guo yang Xiao-tao Shi Ming-ming Wang Shi-hua He Faculty of Electrical Power Engineering Kunming University of Science and TechnologyKunming650500China Hubei International Science and Technology Cooperation Base of Fish Passage China Three Gorges UniversityYichang443002China Shanghai Investigation Design and Research Institute Co.LtShanghai200434China

Fishway research is important for mitigating the fragmentation of river habitats caused by hydraulic *** vertical slit fishway is a broadly used fishway type because of its high efficiency and adaptability to water ***,the resulting vortex current disrupts the fish passage hence directly affecting fish *** study aims to accurately capture the vortex structure in the fishway and analyze the effect of vortex elements(vortex structure,vortex intensity,etc.)on *** conducted an analysis of the 3-D current flow field in the fishway through the utilization of an experimental model and the large eddy simulation(LES)***,we captured the vortex information in the fishway at different flow rates using the Liutex vortex identification method and investigated the effect of the vortex on fish *** results revealed that the structures inside the fishway pool occupy most of the room,however,the areas with higher vortex strength were primarily located in the vortex near the vertical seam and the mainstream,the vortex strength inside the fishway gradually increases with increasing flow,suppressing fish *** experienced significantly increased resistance when encountering strong *** suggests that the vortex may act as a physical barrier to fish *** findings highlight the potential negative effects of vortex on fish movement and reiterate the importance of understanding vortex dynamics for aquatic environmental *** an effective tool for identifying vortices in fluid flow,the Liutex method demonstrates features of vortex within the fishway,thereby providing important insights into the interaction between fluid dynamics and aquatic organisms.

关键词： Vertical slit fishway vortex identification method Liutex large eddy simulation(LES) fish experiment computational fluid dynamics