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The Most Probable Mechanism Function and Kinetic Parameters of Gibbsite Dissolution in NaOH 被引量:10
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作者 鲍丽 张廷安 +5 位作者 刘燕 豆志河 吕国志 王晓民 马佳 蒋孝丽 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2010年第4期630-634,共5页
Determination of probable mechanism function and kinetic parameters is important to hydrometallurgical kinetics.In this work,the most probable mechanism function and kinetic parameters of gibbsite dissolution in NaOH ... Determination of probable mechanism function and kinetic parameters is important to hydrometallurgical kinetics.In this work,the most probable mechanism function and kinetic parameters of gibbsite dissolution in NaOH solution are studied.The sample,the mixture of synthetic gibbsite and sodium hydroxide solution,was scanned in high-pressure differential scanning calorimetry(DSC) equipment with the heating rate of 10 K·min-1. Integral equation and differential equation of non-isothermal kinetics were solved to fit the data related to DSC curve.According to the calculation results,the most probable mechanism function for pure synthetic gibbsite dissolution in sodium hydroxide solution is presented based on the optimum procedure in the database of the mechanism function.The apparent activation energy obtained is(75±1) kJ·mol-1,the frequency factor is 10 8±1mol·s-1,and the reaction is a second order reaction. 展开更多
关键词 GIBBSITE kinetic parameter mechanism function integral equation differential equation
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High entropy nanomaterials for zero-emission energy systems:Advanced structural design,catalytic performance and functional mechanisms
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作者 Zibo Zhai Yan-Jie Wang +2 位作者 Dan Liu Biao Wang Baizeng Fang 《Journal of Energy Chemistry》 2025年第8期512-532,共21页
High entropy materials(HEMs)are the promising electrocatalysts for anion exchange membrane electrolyser(AEMs)and proton exchange membrane fuel cells(PEMFCs)due to the intriguing cocktail effect,wide design space,tailo... High entropy materials(HEMs)are the promising electrocatalysts for anion exchange membrane electrolyser(AEMs)and proton exchange membrane fuel cells(PEMFCs)due to the intriguing cocktail effect,wide design space,tailorable electronic structure,and entropy stabilization effect.The precise fabrication of HEMs with functional nanostructures provides a crucial avenue to optimize the adsorption strength and catalytic activity for electrocatalysis.This review comprehensively summarizes the development of HEMs,focusing on the principles and strategies of structural design,and the catalytic mechanism towards hydrogen evolution reaction,oxygen evolution reaction and oxygen reduction reaction for the development of high-performance electrocatalysts.The complexity inherent in the interactions between different elements,the changes in the d-band center and the Gibbs free energies during the catalytic progress,as well as the coordination environment of the active sites associated with the unique crystal structure to improve the catalytic performance are discussed.We also provide a perspective on the challenges and future development direction of HEMs in electrocatalysis.This review will contribute to the design and development of HEMs-based catalysts for the next generation of electrochemical applications. 展开更多
关键词 High entropy materials Structural design Electrocatalytic performance functional mechanism
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Influence of oxygen-rich hot air composite gas medium on sintering performance and function mechanism
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作者 Min Gan Hao-xiang Zheng +9 位作者 Xiao-hui Fan Zhi-yun Ji Qiang Li Ming Wu Yi-fan Wang Xiao-long Wang Yu-feng Wu Xu-ling Chen Zeng-qing Sun Xiao-xian Huang 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2024年第5期1071-1081,共11页
Hot air sintering technology is used to improve the quality and production efficiency of sintered ore.However,the current thick layer condition highlights the disadvantage of the low oxygen potential of the hot air si... Hot air sintering technology is used to improve the quality and production efficiency of sintered ore.However,the current thick layer condition highlights the disadvantage of the low oxygen potential of the hot air sintering layer.Therefore,it is considered to use oxygen enrichment sintering to improve the environment of hot air sintering.Traditional sintering,hot air sintering,and oxygen-rich hot air sintering were compared through sintering cup experiments,and the influence of hot air and oxygen-rich hot air on sintering indexes was clarified.Hot air reduced the vertical sintering velocity,while improved the yield and tumbler index.Oxygen-rich hot air sintering contributed to improving the vertical sintering velocity while ensuring the quality of sintered ore,thus comprehensively improving production efficiency.Under the action of hot air,the highest temperature of the sintering layer increased and the high-temperature holding time was prolonged.After oxygen enrichment,the combustion efficiency of fuels in the upper layer of materials was promoted,which optimized heat distribution in the middle and lower layers of materials and increased the content of calcium ferrite in the sintered ore,thus strengthening the sintering process. 展开更多
关键词 Iron ore sintering Hot air sintering Oxygen enrichment function mechanism
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Effect and function mechanism of sinter basicity on softening-melting behaviors of mixed burden made from chromium-bearing vanadium-titanium magnetite 被引量:4
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作者 王宏涛 赵伟 +3 位作者 储满生 汪燃 柳政根 薛向欣 《Journal of Central South University》 SCIE EI CAS CSCD 2017年第1期39-47,共9页
The effect of sinter basicity on softening-melting behaviors of mixed burden made from chromium-bearing vanadium-titanium magnetite(Cr-V-Ti magnetite) was investigated and the function mechanism was simultaneously ana... The effect of sinter basicity on softening-melting behaviors of mixed burden made from chromium-bearing vanadium-titanium magnetite(Cr-V-Ti magnetite) was investigated and the function mechanism was simultaneously analyzed.The results show that with increasing sinter basicity from 1.71 to 2.36,the softening interval tends to increase from 149.3 ℃ to 181.7 ℃while the melting interval tends to decrease from 178.0 ℃ to 136.7 ℃.The location of cohesive zone moves downwards firstly and then ascends slightly,but the cohesive zone becomes thinner.The softening-melting characteristic value becomes small,which indicates that the permeability of burden column is improved.The dripping ratio of mixed burden tends to increase firstly and then decrease,which comes to the highest value of 74.50%when the sinter basicity is 2.13.The content and the recovery of V and Cr in dripping iron are all increased.The generation amount of components with high melting point in slag becomes little with the increase of sinter basicity,which could improve the permeability of mixed burden.Taking softening-melting behaviors of mixed burden and recovery of valuable elements into account,the proper sinter basicity is no less than 2.13 for smelting mixed burden made from Cr-V-Ti magnetite in blast furnace. 展开更多
关键词 blast furnace sinter basicity Cr-V-Ti magnetite softening-melting behaviors cohesive zone function mechanism
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Fluoridation routes,function mechanism and application of fluorinated/fluorine-doped nanocarbon-based materials for various batteries:A review 被引量:2
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作者 Weicui Liu Nanping Deng +5 位作者 Gang Wang Ruru Yu Xiaoxiao Wang Bowen Cheng Jingge Ju Weimin Kang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第10期363-393,I0011,共32页
With the popularity and widespread applications of electronics,higher demands are being placed on the performance of battery materials.Due to the large difference in electronegativity between fluorine and carbon atoms... With the popularity and widespread applications of electronics,higher demands are being placed on the performance of battery materials.Due to the large difference in electronegativity between fluorine and carbon atoms,doping fluorine atoms in nanocarbon-based materials is considered an effective way to improve the performance of used battery.However,there is still a blank in the systematic review of the mechanism and research progress of fluorine-doped nanostructured carbon materials in various batteries.In this review,the synthetic routes of fluorinated/fluorine-doped nanocarbon-based(CF_x)materials under different fluorine sources and the function mechanism of CF_x in various batteries are reviewed in detail.Subsequently,judging from the dependence between the structure and electrochemical performance of nanocarbon sources,the progress of CF_x based on different dimensions(0D–3D)for primary battery applications is reviewed and the balance between energy density and power density is critically discussed.In addition,the roles of CF_x materials in secondary batteries and their current applications in recent years are summarized in detail to illustrate the effect of introducing F atoms.Finally,we envisage the prospect of CF_x materials and offer some insights and recommendations to facilitate the further exploration of CF_x materials for various high-performance battery applications. 展开更多
关键词 Nanocarbon materials Fluorinated/fluorine-doped effect function mechanism Various batteries
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Functional mechanism on stem cells by tea(Camellia sinensis)bioactive compounds 被引量:2
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作者 Yao Cheng Jiachen Sun +2 位作者 Hui Zhao Hongxing Guo Jianying Li 《Food Science and Human Wellness》 SCIE 2022年第3期579-586,共8页
Camellia sinensis(tea),one of the most popular commercial crops,is commonly applied in all parts of the world.The main active ingredients of tea include polyphenols,alkaloids,polysaccharides,amino acids,aroma and vola... Camellia sinensis(tea),one of the most popular commercial crops,is commonly applied in all parts of the world.The main active ingredients of tea include polyphenols,alkaloids,polysaccharides,amino acids,aroma and volatile constitutes,all of which are potentially responsible for the activities of tea.Stem cells(SCs)are the immature and undifferentiated cells by a varying capacity for proliferation,self-renewal and the capability to differentiate into one or more different derivatives with specialized function or maintain their stem cell phenotype.Herein,a thorough review is conducted of the functional mechanism on SCs by tea bioactive compounds. 展开更多
关键词 functional mechanism Stem cell Camellia sinensis Bioactive compounds
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Functional mechanism of Pingchuanning Decoction on adjustment of clara cell secretory protein in airway remodeling of asthmatic rats 被引量:5
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作者 方向明 李俊 +1 位作者 李泽庚 董小波 《Journal of Traditional Chinese Medicine》 SCIE CAS CSCD 2012年第2期215-221,共7页
OBJECTIVE:To study the functional mechanism of Pingchuanning Decoction in treatment of airway remodeling in asthmatic rats.METHODS:Eighty healthy Wistar male rats were randomized into eight groups(n=10 rats each):Norm... OBJECTIVE:To study the functional mechanism of Pingchuanning Decoction in treatment of airway remodeling in asthmatic rats.METHODS:Eighty healthy Wistar male rats were randomized into eight groups(n=10 rats each):Normal group,Asthma model group,Dexamethasone group,Guilong Kechuanning group,Xiaoqinglong Decoction group,and Pingchuanning Decoction low-,middle-,and high-dose groups.The rats of all but the Normal group were made into asthma models through intraperitoneal injection and aerosol inhalation of ovalbumin.All treatments were administered at the first stimulation of asthma onset(third week of modeling),and the rats were killed after stimulating asthma attacks for 4 weeks.The general conditions of rats and pathomorphological changes of the lung tissues were observed.The expression of nerve growth factor(NGF) of the lung tissues was measured with immunohistochemical methods,and the content of Clara cell secretory protein(CCSP) mRNA was determined with RT-PCR.RESULTS:Compared with the Normal group,the contents of NGF and CCSP mRNA in the lung tissues of the Model group were significantly changed(P<0.01).Compared with the Model group,the indices of Pingchuanning Decoction and other treatment groups were improved to some extent(P<0.05 or P<0.01).CONCLUSIONS:Pathological changes of airway inflammation and remodeling were present in these rat asthma models.Pingchuanning Decoction had an intervention effect on these experimental models.Its functional mechanism may be related to multiple factors,including alleviation of airway inflammation,relief of bronchial smooth muscle spasm,and inhibition of airway remodeling. 展开更多
关键词 Pingchuanning decoction Asthma Nerve growth factor Clara cell secretory protein functional mechanism
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Mechanism Research on the Function of Electric Warmed Needle
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作者 Pan Yuanxia(The Second People’s Hospital of Wenzhou City,Zhejiang Province. 325000) 《中国针灸》 CAS CSCD 北大核心 1995年第S2期301-302,共2页
MechanismResearchontheFunctionofElectricWarmedNeedle¥PanYuanxia(TheSecondPeople'sHospitalofWenzhouCity,Zheji... MechanismResearchontheFunctionofElectricWarmedNeedle¥PanYuanxia(TheSecondPeople'sHospitalofWenzhouCity,ZhejiangProvince.32500... 展开更多
关键词 mechanism Research on the function of Electric Warmed Needle
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D^(*) jet fragmentation function paradox and combination mechanism
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作者 Chuanhui Jiang Honglei Li +2 位作者 Shi-Yuan Li Shufen Liu Xinyue Yin 《Communications in Theoretical Physics》 SCIE CAS CSCD 2023年第2期80-88,共9页
In the framework of the perturbative Quantum Chromodynamics factorization,the production of a hadron includes contributions from fragmentation as well as combination,with the latter being of higher twist.In particular... In the framework of the perturbative Quantum Chromodynamics factorization,the production of a hadron includes contributions from fragmentation as well as combination,with the latter being of higher twist.In particular,the heavy meson production can be via the combination of a heavy quark with a light one,and the cross section can be factorized to be the convolution of the combination matrix element,the light quark distribution function,and the hard partonic sub-cross section of the heavy quark production.The partonic distribution and the combination matrix element are functions of a scaling variable,respectively,which is the momentum fraction of the corresponding quark with respect to the heavy meson.We studied the D^(*±)production in jet via combination in pp collision at the LHC.The total result is comparable with the experimental data.The combination matrix elements can be further studied in various hadron production processes. 展开更多
关键词 D^(*)-jet fragmentation function combination mechanism
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Synthesis, Characterization, Thermal Decomposition Mechanism and Non-Isothermal Kinetics of Salicylaldehyde Salicylhydrazone and Its Complex of Erbium(Ⅲ)
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作者 吴望婷 何水样 +3 位作者 刘煜 赵宏安 胡荣祖 史启祯 《Journal of Rare Earths》 SCIE EI CAS CSCD 2004年第S1期16-20,共5页
The salicylaldehyde salicylhydrazone and its complex of Er(Ⅲ) were synthesized. The formulae K·4H_2O(HL=[C_(14)H_(10)N_2O_3]^(2-), the bivalent form of the salicylaldehyde salicylhydrazone) were determined by el... The salicylaldehyde salicylhydrazone and its complex of Er(Ⅲ) were synthesized. The formulae K·4H_2O(HL=[C_(14)H_(10)N_2O_3]^(2-), the bivalent form of the salicylaldehyde salicylhydrazone) were determined by elemental analysis and EDTA volumetric analysis. Molar conductance, IR, UV and X-ray power diffraction were carried out for the characterizations of the complex and the ligand. There are two stable five-numbered and six-numbered circles in the complex. The thermal decompositions of the ligand and the complex with the kinetic study are carried out by non-isothermal thermogravimetry. The stages of the decompositions were identified by TG-DTG curve. The non-isothermal kinetic data were analyzed by means of integral and differential methods. The possible reaction mechanism and the kinetic equation were investigated by the corresponding kinetic parameters.The activation energy value of the main step decomposition are also calculated by Kissinger′s method and Ozawa′s method. 展开更多
关键词 salicylaldehyde salicyloyhydrazone erbium(Ⅲ) complex thermal decomposition non-thermal kinetics mechanism function rare earths
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Machine Learning-Based Detection and Selective Mitigation of Denial-of-Service Attacks in Wireless Sensor Networks
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作者 Soyoung Joo So-Hyun Park +2 位作者 Hye-Yeon Shim Ye-Sol Oh Il-Gu Lee 《Computers, Materials & Continua》 2025年第2期2475-2494,共20页
As the density of wireless networks increases globally, the vulnerability of overlapped dense wireless communications to interference by hidden nodes and denial-of-service (DoS) attacks is becoming more apparent. Ther... As the density of wireless networks increases globally, the vulnerability of overlapped dense wireless communications to interference by hidden nodes and denial-of-service (DoS) attacks is becoming more apparent. There exists a gap in research on the detection and response to attacks on Medium Access Control (MAC) mechanisms themselves, which would lead to service outages between nodes. Classifying exploitation and deceptive jamming attacks on control mechanisms is particularly challengingdue to their resemblance to normal heavy communication patterns. Accordingly, this paper proposes a machine learning-based selective attack mitigation model that detects DoS attacks on wireless networks by monitoring packet log data. Based on the type of detected attack, it implements effective corresponding mitigation techniques to restore performance to nodes whose availability has been compromised. Experimental results reveal that the accuracy of the proposed model is 14% higher than that of a baseline anomaly detection model. Further, the appropriate mitigation techniques selected by the proposed system based on the attack type improve the average throughput by more than 440% compared to the case without a response. 展开更多
关键词 Distributed coordinated function mechanism jamming attack machine learning-based attack detection selective attack mitigation model selective attack mitigation model selfish attack
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植物化感物质活性变化及其作用机理研究进展 被引量:10
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作者 彭少麟 文军 郭勤峰 《Acta Botanica Sinica》 CSCD 2004年第7期757-766,共10页
本文综述了化感物质活性的变化、变化的原因及其功能机理。化感物质活性在自然过程中,由于温度、光周期、水和土壤等的不同而变化,在功能过程中随其初始浓度、化合物结构和混合程度不同而变化,在植物体内由于组织器官和成熟程度不同... 本文综述了化感物质活性的变化、变化的原因及其功能机理。化感物质活性在自然过程中,由于温度、光周期、水和土壤等的不同而变化,在功能过程中随其初始浓度、化合物结构和混合程度不同而变化,在植物体内由于组织器官和成熟程度不同而变化,而研究技术和操作过程也影响化感物质的活性。文章还讨论了未来化感作用研究的发展方向。未来化感作用研究将集焦于如下五方面:(1)更有效地在实践中,特别是在农业生产过程中鉴定和提纯化感物质;(2)化感作用在分子结构水平的功能定位;(3)应用化感作用解释植物种间相互作用;(4)化感作用在植被演替过程中的驱动力作用;(5)化感作用在进化过程中的意义。 展开更多
关键词 化感作用 活性变化 作用机理
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Mechanism progress of acupuncture and moxibustion for chronic prostatitis 被引量:8
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作者 Zhi-hao LI Jun-wei HU +1 位作者 Xu LI Yue-lai CHEN 《World Journal of Acupuncture-Moxibustion》 CSCD 2021年第4期309-313,共5页
The effect of acupuncture and moxibustion in the treatment of chronic prostatitis/chronic pelvic pain syndrome(CP/CPPS) is definite,and progress has been made in the studies of its functional mechanism.This paper disc... The effect of acupuncture and moxibustion in the treatment of chronic prostatitis/chronic pelvic pain syndrome(CP/CPPS) is definite,and progress has been made in the studies of its functional mechanism.This paper discusses the related studies on the mechanism of acupuncture and moxibustion in the treatment of CP/CPPS from five aspects:regulating immunity,anti-oxidative stress,regulating neural functions,improving urodynamics,and regulating blood circulation.It is found that acupuncture and moxibustion can decrease the level of pro-inflammatory factors,increase the level of anti-inflammatory factors,and regulate the level of inflammatory regulatory factors,thus to regulate immunity.Acupuncture and moxibustion can improve the body’s ability of anti-oxidative stress,regulate the balance state of oxidation and anti-oxidation,thus to relieve tissue damage,and regulate neural functions by modulating neurotransmitters and autonomic nerves.Acupuncture and moxibustion can improve urodynamics and relieve abnormal urination symptoms by regulating the contraction of pelvic floor muscles,can also promote blood circulation to treat the pelvic congestion.It is expected that this paper can provide reference for the clinical application and research of acupuncture and moxibustion for CP/CPPS. 展开更多
关键词 Acupuncture and moxibustion Chronic prostatitis(CP) Chronic pelvic pain syndrome(CPPS) Anti-oxidative stress Inflammatory factors URODYNAMICS functional mechanism
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Pyrolysis mechanism of glucose and mannose: The formation of 5-hydroxymethyl furfural and furfural 被引量:7
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作者 Bin Hu Qiang Lu +4 位作者 Xiaoyan Jiang Xiaochen Dong Minshu Cui Changqing Dong Yongping Yang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2018年第2期486-501,共16页
Fast pyrolysis of biomass will produce various furan derivatives, among which 5-hydroxymethyl furfural(5-HMF) and furfural(FF) are usually the two most important compounds derived from holocellulose. In this study... Fast pyrolysis of biomass will produce various furan derivatives, among which 5-hydroxymethyl furfural(5-HMF) and furfural(FF) are usually the two most important compounds derived from holocellulose. In this study, density functional theory(DFT) calculations are utilized to reveal the formation mechanisms and pathways of 5-HMF and FF from two hexose units of holocellulose, i.e., glucose and mannose. In addition, fast pyrolysis experiments of glucose and mannose are conducted to substantiate the computational results, and the orientation of 5-HMF and FF is determined by 13C-labeled glucoses. Experimental results indicate that C1 provides the aldehyde group in both 5-HMF and FF, and FF is mainly derived from C1 to C5 segment. According to the computational results, glucose and mannose have similar reaction pathways to form 5-HMF and FF with d-fructose(DF) and 3-deoxy-glucosone(3-DG) as the key intermediates. 5-HMF and FF are formed via competing pathways. The formation of 5-HMF is more competitive than that of FF, leading to higher yield of 5-HMF than FF from both hexoses. In addition, compared with glucose,mannose can form 5-HMF and FF via extra pathways because of the epimerization at C2 position. Therefore, mannose pyrolysis results in higher yields of 5-HMF and FF than glucose pyrolysis. 展开更多
关键词 Pyrolysis mechanism 5-HMF FF Density functional theory ^13C isotope labeling
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Mechanism of trifluoromethylation reactions with well-defined NHC copper trifluoromethyl complexes and iodobenzene:A computational exploration 被引量:1
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作者 Dong-Hai Yu Jing-Na Shao +1 位作者 Rong-Xing He Ming Li 《Chinese Chemical Letters》 SCIE CAS CSCD 2015年第5期564-566,共3页
Computational calculation was performed to investigate the mechanism of trifluoromethylation reactions of iodobenzene with well-defined N-heterocyclic carbene (NHC)-supported Cu~ trifiuor- omethyl complexes. Four pr... Computational calculation was performed to investigate the mechanism of trifluoromethylation reactions of iodobenzene with well-defined N-heterocyclic carbene (NHC)-supported Cu~ trifiuor- omethyl complexes. Four proposed reaction pathways, namely cr-bond metathesis (BM), concerted oxidative addition-reductive elimination (OARE), iodine atom transfer (IAT) and single-electron transfer (SET), have been computed by density functional theory (DFT). The result indicated that the concerted OARE mechanism is favored among the four reaction pathways, suggesting the trifluoromethylation may occur via concerted OARE mechanism involving Ar-X oxidative addition to the Cu(1) center as the rate determining step. 展开更多
关键词 Trifluoromethylation mechanism Density functional theory N-Heterocyclic carhene Trifluoromethyl copper complex
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Microstructure and Mechanical Properties of ZrO_2-Ni Functionally Gradient Material 被引量:1
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作者 Jingchuan ZHU Zhongda YIN and Zhonghong LAI(Dept. of Metals and Technology, Harbin Institute of Technology, Harbin, 150001. China) 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 1994年第3期188-192,共5页
The fabrication. microstructure and mechanical properties of ZrO2-Ni functionally gradient materials (FGM ) have been studied. FGM as well as non-FG M of ZrO2-Ni system was developed by powder metallurgical process. X... The fabrication. microstructure and mechanical properties of ZrO2-Ni functionally gradient materials (FGM ) have been studied. FGM as well as non-FG M of ZrO2-Ni system was developed by powder metallurgical process. X-ray diffractometer (XRD ). electron probe microanalyzer (EPMA), scanning electron microscope (SEM ) and optical microscope were employed to investigate the crystalline phases. chemical composition and microstructure Experimental results demonstrate that the composition and microstructure of ZrO2-Ni FGM have the expected gradient distribution. There are no distinct interfaces in the FGM due to the gradient change of components. that is, the constituents are continuous in microstructure everywhere. Moreover, Vickers hardness and flexural strength were measured for the common composites as a function of composition. It is made clear that the mechanical properties of the FGM vary corresponding to the constitutional changes as well 展开更多
关键词 FGM PSZ Microstructure and Mechanical Properties of ZrO2-Ni functionally Gradient Material NI
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Theoretical study on the formation mechanism of polychlorinated dibenzothiophenes/thianthrenes from 2-chlorothiophenol molecules 被引量:2
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作者 Xiaoqing Yu Jiamin Chang +2 位作者 Xian Liu Wenxiao Pan Aiqian Zhang 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2018年第4期318-327,共10页
Homogeneous formation of polychlorinated dibenzothiophenes/thianthrenes(PCDT/TAs),sulfurated compounds analogous to polychlorinated dibenzo-p-dioxin/dibenzofurans(PCDD/Fs), has been well-documented to occur via ra... Homogeneous formation of polychlorinated dibenzothiophenes/thianthrenes(PCDT/TAs),sulfurated compounds analogous to polychlorinated dibenzo-p-dioxin/dibenzofurans(PCDD/Fs), has been well-documented to occur via radical–radical coupling reactions from chlorinated thiophenol precursors. However, the current understanding of the formation mechanism of PCDT/TAs is exclusively limited to the inherent point of view that chlorothiophenoxy radicals act as the only required intermediates for PCDT/TAs. This study investigates reaction pathways for the formation of PCDT/TAs involving two new types of radical species, i.e., substituted phenyl radicals and substituted thiophenoxyl diradicals. Taking 2-chlorothiophenol(2-CTP) as a model compound for chlorothiophenols,we found that apart from the mostly discussed chlorothiophenoxy radicals, substituted phenyl radicals and substituted thiophenoxyl diradicals could also be readily formed via the reaction of 2-CTP with H radicals. Furthermore, direct self-and cross-coupling of these radicals can result in the formation of PCDT/TAs, including 1-monochlorothianthrene(1-MCTA), 1,6-dichlorothianthrene(1,6-DCTA), 4,6-dichlorodibenzothiophene(4,6-DCDT)and 1,6-dichlorodibenzothiophene(1,6-DCDT). The pathways proposed in this work are proven to be both thermodynamically and kinetically favorable. Particularly, comparisons were made between the formation mechanisms of sulfurated and oxygenated dioxin systems from an energetic point view, showing that replacing oxygen with sulfur atoms greatly reduces the activation barriers of the rate-controlling steps involved in the PCDT/TA formation processes compared with those involved for PCDD/Fs. The calculated results in this work may improve our understanding of the formation mechanism of PCDT/TAs from chlorothiophenol precursors and should be informative to environmental scientists. 展开更多
关键词 Polychlorinated dibenzothiophenes/thianthrenes Formation mechanism Phenyl radicals Thiophenoxyl diradicals Density functional theory study
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THE MECHANICAL METHOD OF CONSTRUCTING THE DISPLACEMENT FUNCTIONS IN ELASTICITY
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作者 张鸿庆 冯红 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 1995年第4期335-344,共10页
In this Paper we have proven the general solution to the equations of linear operatorsAu=f as u=Cv+e . where v satisfies the equation Dv=g and D is adiagonal matrix. Basing on the consstructive proof of Hilbert Nulls... In this Paper we have proven the general solution to the equations of linear operatorsAu=f as u=Cv+e . where v satisfies the equation Dv=g and D is adiagonal matrix. Basing on the consstructive proof of Hilbert Nullstellensat=. we haregiven the mechanical method of constucting C. D and e.and some of the mechanicalalgorithm displacement functions in elasticity are given by this method also . 展开更多
关键词 elasticity. displacement function. mechanical algorithm Hilbertnullstellensatz
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Mechanistic, Energetic and Structural Aspects of the Adsorption of Carmustine on the Functionalized Carbon Nanotubes 被引量:2
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作者 KHORRAM Rabeeh MORSALI Ali +2 位作者 RAISSI Heidar HAKIMI Mohammad BEYRAMABADI S. Ali 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第10期1639-1646,共8页
Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug carmustine with functionalized carbon nanotube(CNT) have been investigated. Quantum molecular descri... Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug carmustine with functionalized carbon nanotube(CNT) have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug carmustine with functionalized CNT is thermodynamically suitable. NTCOOH and NTCOCl can bond to the NH group of carmustine through OH(COOH mechanism) and Cl(COCl mechanism) groups, respectively. The activation energies, activation enthalpies and activation Gibbs free energies of two pathways were calculated and compared with each other. The activation parameters related to COOH mechanism are higher than those related to COCl mechanism, and therefore COCl mechanism is suitable for covalent functionalization. COOH functionalized CNT(NTCOOH) has more binding energy than COCl functionalized CNT(NTCOCl) and can act as a favorable system for carmustine drug delivery within biological and chemical systems(noncovalent). These results could be generalized to other similar drugs. 展开更多
关键词 carmustine covalent and noncovalent adsorption functionalized carbon nanotubes quantum molecular descriptors reaction mechanisms
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CLIFFORD ALGEBRA,THEORY OF ITS FUNCTION AND THEIR APPLICATION TO MECHANICS
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作者 黄思训 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 1989年第9期853-866,共14页
As is Wellknown in both elastic mechanics andfluid mechanics, the plane problems are more convenient than space problems. One of the causes is that there has been a complete theory about the complex Junction and the a... As is Wellknown in both elastic mechanics andfluid mechanics, the plane problems are more convenient than space problems. One of the causes is that there has been a complete theory about the complex Junction and the analytic junction, hut in space problems, the case is quite different.We have no effective method to deal with these problems. In this paper, we first introduces general theories of Clifford algebra. Then we emphatically explain Clifford algebra in three dimensions and establish theories of regular Junction in three dimensions analogically to analytic function in plane. Thus we extend some results of plane problem-la three dimensions or high dimensions. Obviously, it is very important for elastic and fluid mechanics. But because Clifford algebra is not a commutative algebra, we can't simply extend the results of two dimensions to high dimensions. The left problems are yet to be found out. 展开更多
关键词 CLIFFORD ALGEBRA THEORY OF ITS function AND THEIR APPLICATION TO MECHANICS
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