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Unilateral self-locking mechanism for inchworm in-pipe robot 被引量:2
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作者 乔晋崴 尚建忠 +2 位作者 陈循 罗自荣 张详坡 《Journal of Central South University》 SCIE EI CAS 2010年第5期1043-1048,共6页
A unilateral self-locking mechanism(USM) was proposed to increase the tractive ability of the inchworm in-pipe robots for pipeline inspection.The USM was basically composed of a cam,a torsional spring and an axis.The ... A unilateral self-locking mechanism(USM) was proposed to increase the tractive ability of the inchworm in-pipe robots for pipeline inspection.The USM was basically composed of a cam,a torsional spring and an axis.The self-locking and virtual work principles were applied to studying the basic self-locking condition of the USM.In order to make the cooperation between the crutch and telescopic mechanism more harmonical,the unlocking time of the USM was calculated.A set of parameters were selected to build a virtual model and fabricate a prototype.Both the simulation and performance experiments were carried out in a pipe with a nominal inside diameter of 160 mm.The results show that USM enables the robot to move quickly in one way,and in the other way it helps the robot get self-locking with the pipe wall.The traction of the inchworm robot can rise to 1.2 kN,beyond the limitation of friction of 0.497 kN. 展开更多
关键词 unilateral self-locking mechanism TRACTION INCHWORM in-pipe robot
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Preparation, Structure, Photoluminescence and Energy Transfer Mechanism of a Novel Holmium Complex 被引量:5
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作者 KUANG Han-Mao ZHANG Zhuan-Xia +2 位作者 LIN Long-Zhen CHEN Hua-Long CHEN Wen-Tong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第3期337-344,共8页
A novel holmium complex [Ho(HIA)_2(H_2O)_4(NO_3)](NO_3)_2(1, HIA = isonicotinic acid) has been synthesized through hydrothermal reactions and characterized by single-crystal X-ray diffraction. Complex 1 crystallizes i... A novel holmium complex [Ho(HIA)_2(H_2O)_4(NO_3)](NO_3)_2(1, HIA = isonicotinic acid) has been synthesized through hydrothermal reactions and characterized by single-crystal X-ray diffraction. Complex 1 crystallizes in the C2/c space group of monoclinic system: a = 14.4797(7), b = 12.4768(2), c = 13.3471(5) ?, β = 118.690(4)°, V = 2115.26(13) ?~3, C_(12)H_(16)HoN_5O_(17), Mr = 667.23, Z = 4, Dc = 2.095 g/cm^3, μ(Mo Kα) = 3.838 mm^(–1) and F(000) = 1304. The crystal structure of 1 is characterized by an isolated structure. Solid-state photoluminescence experiment uncovers that it shows yellow light emission. The emission bands are originated from the characteristic emission of the 4 f electrons intrashell transition of the ~5S_2 → ~5I_8 and ~5F_5 → ~5I_8 of the Ho^(3+) ions. Energy transfer mechanism is explained by the energy level diagram of the Ho3+ ion and the isonicotinic acid ligand. It has remarkable CIE chromaticity coordinates of(0.4929, 0.4632), so it may be a promising color converter for lighting and displays. 展开更多
关键词 crystal CIE energy transfer mechanism HOLMIUM PHOTOLUMINESCENCE
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Mechanism of Metal Transfer in DE-GMAW 被引量:3
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作者 Kehai Li Chuansong Wu 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2009年第3期415-418,共4页
Modification of conventional gas metal arc welding (GMAW) process is of great potential to achieve high productivity with low cost and strong usability. Double-Electrode GMAW (DE-GMAW) is such a modified arc weldi... Modification of conventional gas metal arc welding (GMAW) process is of great potential to achieve high productivity with low cost and strong usability. Double-Electrode GMAW (DE-GMAW) is such a modified arc welding process which is formed by adding a bypass torch (gas tungsten arc welding torch) to a conventional GMAW system. The mechanism of metal transfer in DE-GMAW was proposed and verified in this paper. Experiments show that the critical current is decreased so that spray transfer can be obtained at a lower current level in DE-GMAW. Analysis of this significant change in metal transfer phenomena is conducted, and explanation is given out. It is found that the bypass arc in DE-GMAW lifts the anode point on the droplets such that the electromagnetic force becomes larger and squeezes the droplets so that spray transfer can take place under welding current lower than that in conventional GMAW. 展开更多
关键词 Metal transfer Double-electrode GMAW mechanism
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Building the Pharmacophore Model of HIV-1 Integrase Strand Transfer Inhibitors and Studying Their Inhibition Mechanism 被引量:4
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作者 吴可柱 李爱秀 +2 位作者 刘兴太 蔡德海 马翼 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2010年第4期575-581,共7页
The replication of HIV-1 requires the integration of its cyclic DNA into host DNA by HIV-1 integrase (IN), which includes two important reactions, 3'-processing and strand transfer, both catalyzed by HIV-1 IN. Disr... The replication of HIV-1 requires the integration of its cyclic DNA into host DNA by HIV-1 integrase (IN), which includes two important reactions, 3'-processing and strand transfer, both catalyzed by HIV-1 IN. Disrupting either of the reactions will fulfill the purpose of inhibiting the replication of HIV-1. In this paper, pharmacophore modeling and molecular docking are employed to investigate the inhibition mechanism of the HIV-1 IN strand transfer inhibitors (INSTIs). Based on the results, we suggest that the inhibition mechanism of INSTIs involves the inhibitor chelating the cofactors Mg2+ and its forming hydrogen bonds with some crucial residues adjacent to the DDE active center. 展开更多
关键词 HIV-1 integrase strand transfer inhibitors pharmacophore model molecular docking mechanism
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Upconversion Photoluminescence and Energy Transfer Mechanism of a Novel Terbium-mercury Compound 被引量:3
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作者 LIN Wei-Sheng KUANG Han-Mao +1 位作者 LUO Hui CHEN Wen-Tong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第6期1012-1020,共9页
A novel terbium-mercury complex [Tb(IA)3(H3 O)2]2 n(2 n HgCl4)(n Hg2 Cl5)·n H3 O· 3 n H2 O(1, HIA = isonicotinic acid) has been synthesized through hydrothermal reactions and characterized by single-crystal ... A novel terbium-mercury complex [Tb(IA)3(H3 O)2]2 n(2 n HgCl4)(n Hg2 Cl5)·n H3 O· 3 n H2 O(1, HIA = isonicotinic acid) has been synthesized through hydrothermal reactions and characterized by single-crystal X-ray diffraction. Complex 1 crystallizes in the C2/c space group of monoclinic system with a = 24.2347(5), b = 20.8342(6), c = 15.3206(3) ?, β = 128.257(2)°, V = 6074.3(2) ?3, C36H41Cl13Hg4N6O20Tb2, Mr = 2458.80, Z = 4, Dc = 2.689 g/cm3, μ(Mo Kα) = 13.014 mm–1 and F(000) = 4520. The crystal structure of 1 is characterized by a one-dimensional(1-D) chain-like structure. Solid-state UV/Vis diffuse reflectance spectrum reveals the existence of a wide optical band gap of 3.36 eV. Solid-state photoluminescence experiment uncovers that it shows reddish brown upconversion emission. The emission bands are originated from the characteristic emission of the 4 f electrons intrashell transition of the 5D4 → 7 FJ(J = 6, 5, 4) of the Tb3+ ions. Energy transfer mechanism is explained by the energy level diagram of the Tb3+ ion and the isonicotinic acid ligand. It shows a remarkable CIE chromaticity coordinates(0.4158, 0.4005). 展开更多
关键词 crystal CIE energy transfer mechanism PHOTOLUMINESCENCE TERBIUM
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A force transfer mechanism for triggering landslides during rainfall infiltration 被引量:6
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作者 LIU Gang TONG Fu-guo +1 位作者 ZHAO Yi-tong TIAN Bin 《Journal of Mountain Science》 SCIE CSCD 2018年第11期2480-2491,共12页
Shallow slope failures induced by rainfall infiltration occur frequently, and the relevant triggering mechanisms have been widely studied.Rainfall-induced landslides are widely recognized to be caused by increases in ... Shallow slope failures induced by rainfall infiltration occur frequently, and the relevant triggering mechanisms have been widely studied.Rainfall-induced landslides are widely recognized to be caused by increases in soil weight, seepage force and pore water pressure or decreases in soil mechanical properties. However, even when all these factors are considered, some landslides still cannot be explained well. The increased pore water pressure in a slope reduces the effective stress of the soil and may trigger slope failure. Similarly, the pore gas pressure in a slope also reduces the effective stress of the soil but has been neglected in previous studies. As the viscosity of air is nearly negligible when compared with that of water, the pore gas pressure spreads faster, and its influence is wider, which is harmful for the stability of the slope. In this paper, the effects of pore gas pressure are considered in a shallow slope stability analysis, and a self-designed experiment is conducted to validate the force transfer mechanism.Numerical simulation results show that the pore gas pressure in the slope increases sharply at different locations under heavy rainfall conditions and that the pore gas pressure causes a rapid decrease in the slope safety factor. Laboratory experimental results show that the pore gas pressure throughout the whole unsaturated zone has the same value, which indicates that the gas pressure could spread quickly to the whole sample. 展开更多
关键词 LANDSLIDE Force transfer mechanism Rainfall infiltration Water-air two-phase flow
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Energy transfer mechanism of Sr_4Al_(14)O_(25):Eu^(2+) phosphor 被引量:1
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作者 李群 赵军武 孙飞龙 《Journal of Rare Earths》 SCIE EI CAS CSCD 2010年第1期26-29,共4页
Long lasting blue-green-emitting Sr4Al14O25:Eu2+ phosphors were synthesized by solid-state reactions.The phosphors were investigated by X-ray diffraction(XRD) and fluorescence spectrophotometer.A pure phase of Sr4Al14... Long lasting blue-green-emitting Sr4Al14O25:Eu2+ phosphors were synthesized by solid-state reactions.The phosphors were investigated by X-ray diffraction(XRD) and fluorescence spectrophotometer.A pure phase of Sr4Al14O25:Eu2+ phosphor was obtained at 1250 °C.There are two different types of Eu emission centers in Sr4Al14O25:Eu2+ phosphor.The effects of the Eu2+ concentration and the reducing temperature on the distribution of Eu2+ among different sites were investigated.The energy transfer mechanism between... 展开更多
关键词 Sr4Al14O25:Eu2+ PHOSPHOR phase transition energy transfer mechanism rare earths
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Mass transfer mechanism and relationship of gas–liquid annular flow in a microfluidic cross-junction device 被引量:1
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作者 Xin Xu Na Xu +3 位作者 Wei Zhang Junwen Wang Yao Li Chen Yang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2023年第12期37-48,共12页
Mass transfer performance of gas–liquid two-phase flow at microscale is the basis of application of microreactor in gas–liquid reaction systems.At present,few researches on the mass transfer property of annular flow... Mass transfer performance of gas–liquid two-phase flow at microscale is the basis of application of microreactor in gas–liquid reaction systems.At present,few researches on the mass transfer property of annular flow have been reported.Therefore,the mass transfer mechanism and relationship of gas–liquid annular flow in a microfluidic cross-junction device are studied in the present study.We find that the main factors,i.e.,flow pattern,liquid film thickness,liquid hydraulic retention time,phase interface fluctuation,and gas flow vorticity,which influence the flow mass transfer property,are directly affected both by gas and liquid flow velocities.But the influences of gas and liquid velocities on different mass transfer influencing factors are different.Thereout,the fitting relationships between gas and liquid flow velocities and mass transfer influencing factors are established.By comparing the results from calculations using fitting equations and simulations,it shows that the fitting equations have relatively high degrees of accuracy.Finally,the Pareto front,namely the Pareto optimal solution set,of gas and liquid velocity conditions for the best flow mass transfer property is obtained using the method of multi-objective particle swarm optimization.It is proved that the mass transfer property of the gas–liquid two-phase flow can be obviously enhanced under the guidance of the obtained Pareto optimal solution set through experimental verification. 展开更多
关键词 Gas-liquid microreactor Annular flow Mass transfer mechanism Mass transfer relationship Multi-objective particle swarm optimization
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Ammonia borane-enabled hydrogen transfer processes:Insights into catalytic strategies and mechanisms 被引量:1
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作者 Wenfeng Zhao Hu Li +2 位作者 Heng Zhang Song Yang Anders Riisager 《Green Energy & Environment》 SCIE EI CAS CSCD 2023年第4期948-971,共24页
Transfer hydrogenation(TH) with in situ generated hydrogen donor is of great importance in reduction reactions, and an alternative strategy to traditional hydrogenation processes involving pressurized molecular hydrog... Transfer hydrogenation(TH) with in situ generated hydrogen donor is of great importance in reduction reactions, and an alternative strategy to traditional hydrogenation processes involving pressurized molecular hydrogen. Ammonia borane(NH3BH3, AB) is a promising material of hydrogen storage, and it has attracted much attention in reductive organic transformations owing to its high activity, good atom economy, nontoxicity, sustainability, and ease of transport and storage. This review focuses on summarizing the recent progress of AB-mediated TH reactions of diverse substrates including nitro compounds, nitriles, imines, alkenes, alkynes, carbonyl compounds(ketones and aldehydes), carbon dioxide,and N-and O-heterocycles. Syntheses protocols(metal-containing and metal-free), the effect of reaction parameters, product distribution, and variation of reactivity are surveyed, and the mechanism of each reaction involving the action mode of AB as well as structure-activity relationships is discussed in detail. Finally, perspectives are presented to highlight the challenges and opportunities for AB-enabled TH reactions of unsaturated compounds. 展开更多
关键词 transfer hydrogenation Ammonia borane Hydrogen donor Reaction mechanism Catalytic strategies
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Mechanism Design and Motion Analysis of Heavy⁃Load Transfer Robot with Parallel Four⁃Bar Mechanism 被引量:1
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作者 ZHANG Jing WANG Dongbao +2 位作者 WU Guangping GUO Hongwei LIU Rongqiang 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI CSCD 2022年第5期606-618,共13页
Heavy-load transfer robots are widely used in automobile production and machinery manufacturing to improve production efficiency.In order to meet the needs of large billet transfer,a 4-DOF transfer robot is designed i... Heavy-load transfer robots are widely used in automobile production and machinery manufacturing to improve production efficiency.In order to meet the needs of large billet transfer,a 4-DOF transfer robot is designed in this paper,which consists of parallel four-bar mechanisms.The Jacobian matrix referring to the mapping matrix from the joint velocity to the operating space velocity of the transfer robot can be solved by the differential-vector method.The mean value of the Jacobian matrix condition number in the workspace is used as the global performance index of the robot velocity and the optimization goal.The constraint condition is established based on the actual working condition.Then the linkage length optimization is carried out to decrease the length of the linkage and to increase the global performance index of velocity.The total length of robot rods is reduced by 6.12%.The global performance index of velocity is improved by 45.15%.Taking the optimized rod length as the mechanism parameter,the distribution of the motion space of the transfer robot is obtained.Finally,the results show that the proposed method for establishing the Jacobian matrix of the lower-mobility robot and for the optimization of the rods based on the velocity global performance index is accurate and effective.The workspace distribution of the robot meets the design requirements. 展开更多
关键词 parameter optimization motion analysis mechanism design transfer robot heavy-load
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Uplift behavior and load transfer mechanism of prestressed high-strength concrete piles 被引量:1
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作者 赖颖 金国芳 《Journal of Central South University》 SCIE EI CAS 2010年第1期136-141,共6页
Prestressed high-strength-concrete (PHC) tube-shaped pile is one of the recently used foundations for soft soil. The research on uplift resistance of PHC pile is helpful to the design of pile foundations. A field-scal... Prestressed high-strength-concrete (PHC) tube-shaped pile is one of the recently used foundations for soft soil. The research on uplift resistance of PHC pile is helpful to the design of pile foundations. A field-scale test program was conducted to study the uplift behavior and load transfer mechanism of PHC piles in soft soil. The pullout load tests were divided into two groups with different diameters, and there were three piles in each group. A detailed discussion of the axial load transfer and pile skin resistance distribution was also included. It is found from the tests that the uplift capacity increases with increasing the diameter of pile. When the diameter of piles increases from 500 to 600 mm, the uplift load is increased by 51.2%. According to the load-displacement (Q-S) curves, all the piles do not reach the ultimate state at the maximum load. The experimental results show that the piles still have uplift bearing capacity. 展开更多
关键词 prestresed high-strength concrete piles full-scale test uplift capacity load transfer mechanism
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The Description of Oil Displacement Mechanism in Steam Injection of Multi-Field Synergy with Exergy Transfer 被引量:1
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作者 Qinglin Cheng Yang Wang Xiaoli Sun 《World Journal of Mechanics》 2013年第3期169-173,共5页
Steam injection is a most effective way for improving heavy oil recovery efficiency, and it has academic and practical significance for the mechanism of multi-field synergy oil displacement. Mechanism of “diversified... Steam injection is a most effective way for improving heavy oil recovery efficiency, and it has academic and practical significance for the mechanism of multi-field synergy oil displacement. Mechanism of “diversified” oil displacement which is obtained by traditional study methods in the exploitation territory of oil and gas fields has both respective roles and mutual cross shortages. To describe and analyze the displacement process of multi-field coupling with exergy transfer can simplify this kind of problem by introducing a unified goal-driving exergy. It needs to use the method of theoretical modeling, numerical simulation and experimental validation to study the basic law of exergy transfer in the oil displacement process of multi-field synergy, make a thorough research for the flooding process of steam injection with exergy transfer theory and reveal the oil displacement mechanism in steam injection of multi-field synergy. Thus the theory instruction and technical support can be provided to improve reservoirs producing degree and extraction ratio. 展开更多
关键词 Steam INJECTION EXERGY EXERGY transfer Multi-Field SYNERGY mechanism of Oil DISPLACEMENT
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Academia Capabilities,Knowledge Transfer Programme Mechanism and Performance 被引量:1
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作者 Roselina Ahmad Saufi Zatul Karamah A.B.U. +2 位作者 Rosle Mohidin Roslinah Mahmud Durrishah Idrus 《Management Studies》 2019年第2期96-105,共10页
Knowledge transfer(KT)is an attempt by an entity to copy and utilize an explicit type of knowledge from another entity.The main reason is none other than to expand the ability and increasing the value through inter-or... Knowledge transfer(KT)is an attempt by an entity to copy and utilize an explicit type of knowledge from another entity.The main reason is none other than to expand the ability and increasing the value through inter-organization collaborative affiliation.Nonetheless,questions may arise as to what extent do capabilities,mechanism and performance or success is associated.Using inputs from 154 respondents which consist of various KTP(knowledge transfer program)partners namely from the community(total 94)and industry(total 60),this article highlights the associations between the three main categories of variables.Using Smart PLS(partial least squares),the study provides evidence that academia knowledge,academia readiness,academia skills,and ethics and conduct affect KTP performance through the mediation role of KT mechanism.Academia readiness was also found to be the most significant predictor to KT mechanism.In summary,all the significant capabilities have indirect positive impact towards KTP performance.Thus,higher education institutions must emphasize their internal strength in order to continue supporting the success of inter-organization collaborative affiliation. 展开更多
关键词 KNOWLEDGE transfer ACADEMIA capabilities KT mechanism KT performance
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Mechanisms of Excitation Transferin Bilayer Vesicles Containing Schiff Base MoietyAdsorbed Dye Anions
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作者 MA Dong-sheng(Department of Chemistry , Heilongjiang University, Harbin, 150080) WU Li-xin (Institute of Theoretical Chemistry,Jilin Uuiversity, Changchun ,130023) 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1994年第3期256-258,共3页
MechanismsofExcitationTransferinBilayerVesiclesContainingSchiffBaseMoietyAdsorbedDyeAnionsMADong-sheng(Depar... MechanismsofExcitationTransferinBilayerVesiclesContainingSchiffBaseMoietyAdsorbedDyeAnionsMADong-sheng(DepartmentofChemistry,... 展开更多
关键词 Energy transfer mechanism BILAYER Vesicles
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Load Transferring Mechanism on Transition Section of Composite Bucket Foundation for Offshore Wind Turbines 被引量:2
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作者 Puyang Zhang Zhi Zhang +2 位作者 Junjie Ma Hongyan Ding Ruiqi Hu 《Transactions of Tianjin University》 EI CAS 2017年第5期434-444,共11页
The composite bucket foundation (CBF) is a new kind of foundation which has been applied in the offshore wind industry. A reasonable connection pattern between the tower and the CBF top cover is crucial for load trans... The composite bucket foundation (CBF) is a new kind of foundation which has been applied in the offshore wind industry. A reasonable connection pattern between the tower and the CBF top cover is crucial for load transmissions from the superstructure. Therefore, it is essential to choose an optimum structure type for the transition section. The line type and the arc transition section models were established by ABAQUS, and the internal forces of cross section were extracted along the height direction. Specifically, the force transfer mechanism for different types of the transition sections was investigated comparatively with monotonic as well as composite loadings. The results show that the curved transition structure exhibits the better mechanical characteristics under the monotonic and composite loadings, and the reason can be illustrated that its specific arc-shape structure can effectively convert the tremendous bending moment from the turbine tower into the limited tensile and compressive stresses downwards, without the occurrence of force concentration. © 2017, Tianjin University and Springer-Verlag Berlin Heidelberg. 展开更多
关键词 FOUNDATIONS Offshore wind turbines Steel beams and girders Wind turbines
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The Action Mechanism of Phase Transfer Catalyst in the Oxidation of Toluene by Mn^(3+) in 40% H_2SO_4
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作者 胡万里 周定 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 1994年第2期41-44,共4页
TheActionMechanismofPhaseTransferCatalystintheOxidationofToluenebyMn^(3+)in40%H_2SO_4¥(胡万里)(周定)HUWanli;ZHOUDi... TheActionMechanismofPhaseTransferCatalystintheOxidationofToluenebyMn^(3+)in40%H_2SO_4¥(胡万里)(周定)HUWanli;ZHOUDing(Dept.ofApplied?.. 展开更多
关键词 ss:Action mechanism Mn ̄(3+) TOLUENE PHASE transfer CATALYST
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Mass and heat transfer mechanism in wood during radio frequency/vacuum drying and numerical analysis
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作者 Xiaoran Jia Jingyao Zhao Yingchun Cai 《Journal of Forestry Research》 SCIE CAS CSCD 2017年第1期205-213,共9页
The mass and heat transfer mechanisms during radio frequency/vacuum (RF/V) drying of square-edged timber were analyzed and discussed in detail, and a new one-dimensional mathematical model to describe the transport ... The mass and heat transfer mechanisms during radio frequency/vacuum (RF/V) drying of square-edged timber were analyzed and discussed in detail, and a new one-dimensional mathematical model to describe the transport phenomena of mass and heat during continuous RF/V drying was derived from conservation equations based on the mass and heat transfer theory of porous materials The new model provided a relatively fast and efficient way to simulate vacuum drying behavior assisted by dielectric heating. Its advantages compared with the conventional models include: (1) Each independent vari- able has a separate control equation and is solved inde- pendently by converting the partial differential equation into a difference equation with the finite volume method; (2) The calculated data from different parts of the specimen can be displayed in the evolution curves, and the change law of the,parameters can be better described. After analyzing the calculated results, most of the important phenomena observed during RF/V drying were adequately described by this model. 展开更多
关键词 Bulk flow Mathematical model Numerical analysis RF/V drying transfer mechanism
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Density Functional Theory Study on the Histidine-assisted Mechanism of Arylamine N-Acetyltransferase Acetylation
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作者 乔青安 高善民 +3 位作者 靳月庆 陈鑫 孙孝敏 杨传路 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第9期1127-1133,共7页
Arylamine N-acetyltransferases (NATs, EC 2.3.1.5) catalyze the N-acetylation of primary arylamines, and play a key role in the biotransformation and metabolism of drugs, carcinogens, etc. In this paper, three possib... Arylamine N-acetyltransferases (NATs, EC 2.3.1.5) catalyze the N-acetylation of primary arylamines, and play a key role in the biotransformation and metabolism of drugs, carcinogens, etc. In this paper, three possible reaction mechanisms are investigated and the results indicate that if the acetyl group directly transfers from the donor to the acceptor, the high activation energies will make it hard to obtain the target products. When using histidine to mediate the acetylation process, these energies will drop in the 15-45 kJ/mol range. If the histidine residue is protonated, the corresponding energies will be decreased by about 35-87 kJ/mol. The calculations predict an enzymatic acetylation mechanism that undergoes a thiolate-imidazolium pair, which agrees with the experimental results very well. 展开更多
关键词 arylamine N-acetyltransferase density functional theory acetyl group transfer histidine-assisted mechanism
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Proton Transfer Isomerization of Pyrazole in the Ground State:σ vs π Mechanism and Water Assisting Effect
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作者 李志强 步宇翔 赵显 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第12期1475-1486,共12页
The proton transfer isomerization of pyrazole and the water assisting effect by looping 1 to 4 water molecules on the singlet state potential energy surface have been investigated by using hybrid density functional th... The proton transfer isomerization of pyrazole and the water assisting effect by looping 1 to 4 water molecules on the singlet state potential energy surface have been investigated by using hybrid density functional theory method (B3PW91) with a 6-311++G^** basis set. Two mechanisms were proposed to explain the mono- and multi-water assisting effects, respectively. The reactants and products of all groups have been characterized on their potential energy surfaces. For the isomerizafion of monomolecule pyrazole, the isomeriz'ation energy barrier is 46.4 kcal·mol^-1. For the monohydration assisting mechanism, the reactant complex is connected to the product complex via two saddle points. The corresponding isomerization barriers are 46.7and 23.0 kcal·mol^-1, respectively. As to the multihydration assisting mechanism, the isomerization barriers are 12.0, 10.9 and 13.14 kcal·mol^-1 accordingly, when the number of water molecules is 2, 3 and 4, respectively. The multihydration assisting isomerization can occur in water-dominated environments, for example, in the organism, and thereby is crucial to energy transference. The deproton and dehydrogen energies of monomolecule pyrazole and various hydrated pyrazoles were calculated and then found much bigger than the isomerization barriers of their relative complexes, suggesting the impossibility of deprotonation or dehydrogenation. The isomerization of pyrazole is a proton-coupling-electron-migration process, but two different mechanisms are noticed, viz. σ- and π-type mechanisms. The π-bond of pyrazole participates in isomerization in the π-type mechanism, whereas only o-electron takes part in isomerization in the σ-type mechanism. 展开更多
关键词 PYRAZOLE proton transfer σ/π mechanism DFT calculations water-assisting isomerization
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A STUDY ON THE MECHANISM AND CHARACTEROF THE INDUSTRIALAND SPATIAL TRANSFERENCE OF FDI IN CHINA
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作者 LI Guo-ping, YANG Kai-zhong, HE Qi-chun, SUN Tie-shan (Department of Urban and Environmental Sciences, Peking University, Beijing 100871, P. R. China) 《Chinese Geographical Science》 SCIE CSCD 2001年第1期1-10,共10页
In the last two decades, China has become one of the areas that have the greatest potential in industrial production, thus it has ranked second only to USA in the flow of international capital. By the end of 1998, the... In the last two decades, China has become one of the areas that have the greatest potential in industrial production, thus it has ranked second only to USA in the flow of international capital. By the end of 1998, the real value of FDI (Foreign Direct Investment) in China has utilized has added up to $268.1 billion. The big flow of FDI has not only promoted the development of social economy, but also worsened the existing regional difference by choosing spatial location. Under this circumstance, China’s economy faces new restrictions and opportunities while adjusting its regional structure and industrial structure. So it is more and more important for us how to seize the opportunity, to seek the regularity of FDI in choosing location from the aspect of space, to set up relevant strategy to direct FDI at inland regions (areas deficient of capital), and to make appropriate policies, esp. the industrial and regional policies so as for FDI to exert positive influence and avoid negative influence on China and its regional economy and society. Based on the latest domestic and overseas materials and data of the FDI in China, combining with the investigation of the enterprises, this paper has systematically revealed the progress of development of the FDI in China and the developing conditions of the main enterprises directly invested by foreign capital since the reform and opening-up in China. The characters of FDI such as spatial concentration, transference as time goes on, change of the technical content and up-gradation of industrial structure and their forming mechanism have been studied. Then the basic conclusions have been made as follows. Firstly, FDI has been highly concentrated in space. But as time goes by, it has been transferring from coastal regions to inland ones, from big cities to their surrounding districts, and the degree of concentration is decreasing. Secondly, the technical content of the invested projects has gradually increased and the up-gradation of the industrial structure is obvious. Thirdly, the regional choice of the FDI in China is mainly affected by labor and other productive factors. The relative change of the cost of productive factors in different regions since the reform and opening-up is one of the main factors that have caused the spatial transference of the FDI in China. Fourthly, as people’s income increases and the accumulation of the capacity of the technique and labor advances, FDI whose aim is to get more market has increased and tended to transfer from coastal regions to inland ones. Fifthly, the changes of the industrial structure of the main areas and countries who have directly invested in China and the changes of inter-regional industries and regional policies in China are also the important factors that affect the industries directly invested by foreign capital and their spatial transference. 展开更多
关键词 FDI in China industrial transference spatial transference CHARACTER mechanism
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