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具有回跳特征的电磁继电器动态反力计算模型 被引量:12
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作者 翟国富 樊薇薇 +1 位作者 叶雪荣 王海龙 《电工技术学报》 EI CSCD 北大核心 2009年第1期88-94,共7页
电磁继电器触点的碰撞接触及所引起的回跳是影响继电器可靠性与电寿命的重要因素。传统的动态特性计算中,大多对此回避或仅作简化处理。本文提出了具有回跳特征的继电器动态反力计算模型。它通过分别建立衔铁与各触簧的动力学方程,将簧... 电磁继电器触点的碰撞接触及所引起的回跳是影响继电器可靠性与电寿命的重要因素。传统的动态特性计算中,大多对此回避或仅作简化处理。本文提出了具有回跳特征的继电器动态反力计算模型。它通过分别建立衔铁与各触簧的动力学方程,将簧片结构等效为弹簧?振子模型,采用弹簧?阻尼模型计算连续接触力等方法得到动态反力特性。得到的动态反力特性包括触点间接触力、推杆接触力和各部件的运动速度及位移。经仿真与实验验证,使用该计算模型得到的结果是正确的。计算结果还表明,控制触点闭合速度、减小簧片刚度可以减小触点回跳、控制衔铁速度、增大动合超程及空程可以避免触点二次回跳。 展开更多
关键词 电磁继电器 动态反力 回跳 接触力 簧片等效模型
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工程机械铰接系统铰点动态约束反力的研究 被引量:2
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作者 刘刚 张子达 +1 位作者 邹广德 诸文农 《农业工程学报》 EI CAS CSCD 北大核心 1996年第1期132-136,共5页
通过整车系统动力学分析,对铰接式工程机械铰接系统铰点动态约束反力进行了研究。在作业工况下,铰接系统铰点受到三个力及二个力矩的作用,这些力和力矩的大小依赖于作业阻力、机械自重、惯性力、车轮滚动阻力和车轮驱动力矩,得到了其解... 通过整车系统动力学分析,对铰接式工程机械铰接系统铰点动态约束反力进行了研究。在作业工况下,铰接系统铰点受到三个力及二个力矩的作用,这些力和力矩的大小依赖于作业阻力、机械自重、惯性力、车轮滚动阻力和车轮驱动力矩,得到了其解析表达式。 展开更多
关键词 铰接系统 动态约束反力 工程机械
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Full Quantum State Resolved Scattering Dynamics of the F+H_(2)→HF+H Reaction at 5.02 kJ/mol 被引量:1
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作者 邱明辉 任泽峰 +4 位作者 车丽 戴东旭 史提夫 王秀岩 杨学明 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第2期93-95,共3页
A crossed molecular beams, state-to-state scattering study was carried out on the F+H2→HF+H reaction at the collision energy of 5.02 kJ/mol, using the highly sensitive H atom Rydberg tagging time-of-flight method. ... A crossed molecular beams, state-to-state scattering study was carried out on the F+H2→HF+H reaction at the collision energy of 5.02 kJ/mol, using the highly sensitive H atom Rydberg tagging time-of-flight method. All the peaks in the TOF spectra can be clearly assigned to the ro-vibrational structures of the HF product. The forward scattering of the HF product at v′=3 has been observed. The small forward scattering of the HF product at v′=2 has also been detected. Detailed theoretical analysis is required in order to fully understand the dynamical origin of these forward scattering products at this high collision energy. 展开更多
关键词 Crossed molecular beams Reactive scattering State-to-state dynamics Reaction resonance
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Role of Fe/S ratios in the enhancement of uranium bioleaching from a complex uranium ore by Acidithiobacillus ferrooxidans and Acidithiobacillus thiooxidans consortium 被引量:1
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作者 SUN Jing MA Jin-fang +5 位作者 LI Qian LI Guang-yue SHI Wen-ge YANG Yu HU Peng-fei GUO Zhi-min 《Journal of Central South University》 SCIE EI CAS CSCD 2022年第12期3858-3869,共12页
The role of Fe/S ratios(ω, g/g) in the uranium bioleaching from a complex uranium ore by Acidithiobacillus ferrooxidans and Acidithiobacillus thiooxidans consortium was investigated. The results showed good uranium e... The role of Fe/S ratios(ω, g/g) in the uranium bioleaching from a complex uranium ore by Acidithiobacillus ferrooxidans and Acidithiobacillus thiooxidans consortium was investigated. The results showed good uranium extraction with over 90% at the Fe/S ratio of 5:0.5, 5:1 and 5:5, while poor extraction(<46%) at the Fe/S ratio of 5:0 and 5:10.Furthermore, the bacterial community analysis based on species-specific gyrB numbers indicated that, absent sulfur or excessive sulfur would be not conducive to the synergistic growth for A. ferrooxidans and A. thiooxidans, and then not conducive to the uranium dissolution. Meanwhile, the sulfur-oxidizers could play an important role in the process of uranium synergistic bioleaching by mixed bacterial consortia. Additionally, the characteristics of mineral residue was detected by SEM-EDS. The results showed appropriate sulfur dosage would change the structure and improve the porosity of passivation substance. Lastly, the uranium dissolution kinetics and biochemical reaction mechanism was analyzed. It indicated that the biochemical reaction coupling iron and sulfur had a pleiotropic effect on the uranium dissolution from the ore particles, appropriate Fe/S ratio is the key factor for uranium bioleaching by chemoautotrophic acidophiles. 展开更多
关键词 uranium bioleaching Fe/S ratio community dynamics dissolution kinetics reaction mechanism
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State Feedback Predictive Control for Hybrid System via Parametric Optimization 被引量:3
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作者 李秀改 黄德先 高东杰 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2005年第5期634-641,共8页
In this article, state feedback predictive controller for hybrid system via parametric programming is proposed. First, mixed logic dynamic (MLD) modeling mechanism for hybrid system is analyzed, which has a distingu... In this article, state feedback predictive controller for hybrid system via parametric programming is proposed. First, mixed logic dynamic (MLD) modeling mechanism for hybrid system is analyzed, which has a distinguished advantage to deal with the logic rules and constraints of a plant. Model predictive control algorithm with moving horizon state estimator (MHE) is presented. The estimator is adopted to estimate the current state of the plant with process disturbance and measurement noise, and the state estimated are utilized in the predictive controller for both regulation and tracking problems of the hybrid system based on MLD model. Off-line parametric programming is adopted and then on-line mixed integer programming problem can be treated as the parameter programming with estimated state as the parameters. A three tank system is used for computer simulation, results show that the proposed MHE based predictive control via parametric programming is effective for hybrid system with model/olant mismatch, and has a potential for the engineering applications. 展开更多
关键词 predictive control moving horizon estimator hybrid system mixed logic dynamic parameters programming
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Kinetics of Non-catalyzed Decomposition of Glucose in High-temperature Liquid Water 被引量:15
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作者 荆琪 吕秀阳 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2008年第6期890-894,共5页
The decomposition kinetics of glucose was studied in high-temperature liquid water (HTLW) from 180 to 220℃ under a pressure of 10 MPa. It was found the main products from glucose decomposition were 5-hydroxymethylf... The decomposition kinetics of glucose was studied in high-temperature liquid water (HTLW) from 180 to 220℃ under a pressure of 10 MPa. It was found the main products from glucose decomposition were 5-hydroxymethylfurfural (5-HMF) and levulinic acid (LA). The decomposition kinetics of 5-HMF and stability of LA in HTLW were further investigated. A kinetic model for glucose decomposition was proposed accordingly. In the model, a series of first-order reactions with the consideration of parallel by-reactions were used to illustrate the decomposition of glucose. The decomposition activation energies of glucose, 5-HMF, and LA were evaluated as 118.85, 95.40, and 31.29 kJ·mol^-1, respectively. 展开更多
关键词 high-temperature hydrothermal decomposition GLUCOSE 5-HYDROXYMETHYLFURFURAL levulinic acid reaction kinetics
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Release of Soil Nonexchangeable K by Organic Acids 被引量:8
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作者 ZHUYONG-GUAN LUOJIA-XIAN 《Pedosphere》 SCIE CAS CSCD 1993年第3期269-276,共8页
The amounts of soil nonexchangeable K extracted with 0.01 mL/ L oxalic acid and citric acid solutions and that with boiling 1 mL/ L HNO3 for ten minutes were remarkably significantly correlated with each other, and th... The amounts of soil nonexchangeable K extracted with 0.01 mL/ L oxalic acid and citric acid solutions and that with boiling 1 mL/ L HNO3 for ten minutes were remarkably significantly correlated with each other, and the amount extracted with the oxalic acid solution was higher than that with the citric acid solution. The soil nonexchangeable K release was comprised of two first-order kinetic processes. The faster one was ascribed to the interlayer K in outer sphere, while the slower one to that in inner sphere. The rate constants of the soil nonexchageable K were significantly correlated with the amounts of nonexchangeable K extracted with boiling ImL/ L HNO3 for ten minutes. Study on the fitness of different kinetic equations indicated that the first-order, parabolic diffusion and zero-order equations could all describe the release of soil nonexchangeable K. well, but Elovich equation was not suitable to describe it. 展开更多
关键词 K release kinetics equations nonexchangeable K organic acid
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Metastable State of Clindamycin Phosphate in Cooling Crystallization 被引量:1
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作者 谌怡 高毅颖 +1 位作者 朱亮 王静康 《Transactions of Tianjin University》 EI CAS 2010年第2期142-146,共5页
The metastable state and nucleation kinetics of clindamycin phosphate (CP) in cooling crystallization were studied by metastable zone width (MZW) method and induction time method. By correlating the MZW experimental r... The metastable state and nucleation kinetics of clindamycin phosphate (CP) in cooling crystallization were studied by metastable zone width (MZW) method and induction time method. By correlating the MZW experimental results with temperature, agitation rate and cooling rate, it is found that the correlation result shows good agreement with the change trend of MZW. The critical nucleation parameters were evaluated based on the classical theory of nucleation; both the interfacial tension and the radius of critical nucleus increased with the decrease of relative supersaturation. The effect of supersaturation on the nucleation rate was analyzed. It is indicated that the new phase formation of CP is governed by mononuclear mechanism. 展开更多
关键词 metastable zone induction time NUCLEATION industrial crystallization
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Preparation and Dynamic Tensile Behavior of C200 Green Reactive Powder Concrete 被引量:3
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作者 ZHANG Yunsheng SUN Wei LIU Sifeng JIAO Chujie LAI Jianzhong 《Transactions of Tianjin University》 EI CAS 2006年第B09期258-263,共6页
A new type of green reactive powder concrete (GRPC) with compressive strength of 200 MPa is prepared by utilizing composite mineral admixtures, natural fine aggregates, and short and fine steel fibers. The quasi-stati... A new type of green reactive powder concrete (GRPC) with compressive strength of 200 MPa is prepared by utilizing composite mineral admixtures, natural fine aggregates, and short and fine steel fibers. The quasi-static mechanical properties (mechanical strength, toughness, fracture energy and interfacial bonding strength) of GRPC specimens, cured in three different types of regimes, are investigated. The experimental results show that the mechanical properties of the C200 GRPC made with the powder binders that is composed of 40% of Portland cement, 25% of ultra fine slag, 25% of ultra fine fly ash and 10% of silica fume are better than the others'. The corresponding compressive strength, flexural strength and fracture energy are more than 200 MPa, and 30 000 J/ m2 respectively. The dynamic tensile behavior of the C200 GRPC is also investigated through the split Hopkinson pressure bar (SHPB) according to the spalling phenomenon. The dynamic testing results demonstrate that strain rate has an important effect on the dynamic tensile behavior of GRPC. With the increase of strain rate, its peak stress and relevant strain increase. The GRPC exhibits an excellent strain ratio stiffening effect under the dynamic tensile load with high strain ratio, resulting in a significant change of the fracture pattern. 展开更多
关键词 C200 green reactive powder concrete(GRPC) dynamic tensile behavior
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Dynamic fracture behavior of rock under impact load using the caustics method 被引量:7
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作者 YANG Ren-shu YUE Zhong-wen +2 位作者 SUN Zhong-hui XIAO Tong-she GUO Dong-ming 《Mining Science and Technology》 EI CAS 2009年第1期79-83,共5页
We studied the dynamic fracture mechanical behavior of rock under different impact rates. The fracture experiment was a three-point bending beam subjected to different impact loads monitored using the reflected causti... We studied the dynamic fracture mechanical behavior of rock under different impact rates. The fracture experiment was a three-point bending beam subjected to different impact loads monitored using the reflected caustics method. The mechanical parameters for fracture of the three-poim bending beam specimen under impact load are analyzed. The mechanism of crack propagation is discussed. Experimental results show that the dynamic stress intensity factor increases before crack initiation. When the dynamic stress intensity factor reaches its maximum value the crack starts to develop. After crack initiation the dynamic stress intensity factor decreases rapidly and oscillates. As the impact rate increases the cracks initiate earlier, the maximum value of crack growth velocity becomes smaller and the values of dynamic stress intensity factor also vary less during crack propagation. The results provide a theoretical basis for the study of rock dynamic fracture. 展开更多
关键词 ROCK impact load reflected caustics dynamic stress intensity factor crack extension regularity
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Dynamic Kinetics of Methanol Synthesis over a Commercial Copper-Based Catalyst
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作者 陈晓春 李成岳 饶国瑛 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2000年第4期315-320,共6页
Adsorption, surface reaction and process dynamics on the surface of a commercial copper-based catalyst for methanol synthesis from CO/CO2/H2 were systematically studied by means of temperature programmed desorption (T... Adsorption, surface reaction and process dynamics on the surface of a commercial copper-based catalyst for methanol synthesis from CO/CO2/H2 were systematically studied by means of temperature programmed desorption (TPD), temperature programmed surface reaction (TPSR), in-situ Fourier transform-inferred spec-troscopy(FTIR) and stimulus-response techniques. As a part of results, an elementary step sequence was suggested and a group of ordinary differential equations (ODEs) for describing transient conversations relevant to all species on the catalyst surface and in the gas phase in a micro-fixed-bed reactor was derived. The values of the parameters referred to dynamic kinetics were estimated by fitting the solution of the ODEs with the transient response data obtained by the stimulus-response technique with a FTIR analyzer as an on-line detector. 展开更多
关键词 methanol synthesis copper-based catalyst dynamic kinetics elementary step sequence parameter estimation
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Adaptive variable structure control based on backstepping for spacecraft with reaction wheels during attitude maneuver 被引量:7
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作者 宋斌 马广富 李传江 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2009年第1期138-144,共7页
An adaptive variable structure control method based on backstepping is proposed for the attitude maneuver problem of rigid spacecraft with reaction wheel dynamics in the presence of uncertain inertia matrix and extern... An adaptive variable structure control method based on backstepping is proposed for the attitude maneuver problem of rigid spacecraft with reaction wheel dynamics in the presence of uncertain inertia matrix and external disturbances. The proposed control approach is a combination of the backstepping and the adaptive variable structure control. The cascaded structure of the attitude maneuver control system with reaction wheel dynamics gives the advantage for applying the backstepping method to construct Lyapunov functions. The robust stability to external disturbances and parametric uncertainty is guaranteed by the adaptive variable structure control. To validate the proposed control algorithm, numerical simulations using the proposed approach are performed for the attitude maneuver mission of rigid spacecraft with a configuration consisting of four reaction wheels for actuator and three magnetorquers for momentum unloading. Simulation results verify the effectiveness of the proposed control algorithm. 展开更多
关键词 rigid spacecraft attitude maneuver BACKSTEPPING variable structure control reaction wheel dynamic
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Sigma Meson Production in Nuclear Reactions
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作者 ZHENG Yu-Ming FUCHS C. +4 位作者 SRISAWAS Pornrad FAESSLER Amand YAN Yu-Peng KOBDAJ Chinorat XING Yong-Zhong 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第9期725-728,共4页
The sigma meson production in p + ^12C and p A- ^40Ca reactions at the incident energy Ep = 1.5 GeV is investigated within the Quantum Molecular Dynamics model. The simulation results indicate a distinctive A depende... The sigma meson production in p + ^12C and p A- ^40Ca reactions at the incident energy Ep = 1.5 GeV is investigated within the Quantum Molecular Dynamics model. The simulation results indicate a distinctive A dependence of the sigma production, that is, the increase of A is followed by an increase of the production cross sections. We find that the σ meson production in proton-induced reactions is strongly medium-dependent, and the produced σ mesons decaying in a denser medium experience a stronger mass shift towards lower masses. This mass shift is an experimentally accessible observable in the final state pion pairs, which do not suffer from reabsorption by the surrounding nucleons. It is pointed out that the ratio of measured sigma cross sections as a function of the sigma invariant-mass from various reactions is a good probe to explore the existence of the σ meson in a dense nuclear environment. 展开更多
关键词 sigma meson production medium modification the invariant-mass distribution nuclear reaction quantum molecular dynamics model
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Centrifuge modeling of dynamic behavior of pile-reinforced slopes during earthquakes 被引量:4
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作者 于玉贞 邓丽军 +1 位作者 孙逊 吕禾 《Journal of Central South University》 SCIE EI CAS 2010年第5期1070-1078,共9页
A series of centrifuge model tests of sandy slopes were conducted to study the dynamic behavior of pile-reinforced slopes subjected to various motions.Time histories of accelerations,bending moments and pile earth pre... A series of centrifuge model tests of sandy slopes were conducted to study the dynamic behavior of pile-reinforced slopes subjected to various motions.Time histories of accelerations,bending moments and pile earth pressures were obtained during excitation of the adjusted El Centro earthquake and a cyclic motion.Under a realistic earthquake,the overall response of the pile-reinforced slope is lower than that of the non-reinforced slope.The histories of bending moments and dynamic earth pressures reach their maximums soon after shaking started and then remain roughly stable until the end of shaking.Maximum moments occur at the height of 3.5 m,which is the deeper section of the pile,indicating the interface between the active loading and passive resistance regions.The dynamic earth pressures above the slope base steadily increase with the increase of height of pile.For the model under cyclic input motion,response amplitudes at different locations in the slope are almost the same,indicating no significant response amplification.Both the bending moment and earth pressure increase gradually over a long period. 展开更多
关键词 EARTHQUAKE SLOPE stabilizing pile dynamic behavior centrifuge modeling earth pressure ACCELERATION bending moment
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跳远起跳技术生物力学剖析
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作者 任秀英 王荣森 《山西师范大学学报(自然科学版)》 1990年第1期84-87,共4页
本文从生物力学角度对跳远的起跳技术进行分析,从而了解起跳技术全过程的力学原理及身体各部分的运动特点。
关键词 惯性力 动态反力 自由度
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Optimal state feedback control of brushless direct-current motor drive systems based on Lyapunov stability criterion
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作者 WANG Wei JIN Ruo-jun JIANG Jing-ping 《Journal of Zhejiang University-Science A(Applied Physics & Engineering)》 SCIE EI CAS CSCD 2007年第12期1889-1893,共5页
This paper develops a unified methodology for a real-time speed control of brushless direct-current motor drive systems in the presence of measurement noise and load torque disturbance. First, the mathematical model a... This paper develops a unified methodology for a real-time speed control of brushless direct-current motor drive systems in the presence of measurement noise and load torque disturbance. First, the mathematical model and hardware structure of system is established. Next, an optimal state feed back controller using the Kalman filter state estimation technique is derived. This is followed by an adaptive control algorithm to compensate for the effects of noise and disturbance. Those two algorithms working together can provide a very-high-speed regulation and dynamic response over a wide range of operating conditions. Simulated responses are presented to highlight the effectiveness of the proposed control strategy. 展开更多
关键词 Brushless DC motor Adaptive control Optimal state feedback
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Analyzing Nonstationary Random Response of a SDOF System under the Evolutionary Random Excitation by Wavelet Transform
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作者 李方兵 张天舒 《Journal of Donghua University(English Edition)》 EI CAS 2006年第4期94-97,共4页
For evolutionary random excitations, a general method of analyzing nonstationary random responses of systems was presented in this paper. Firstly, for the evolutionary random excitation model, the evolutionary power s... For evolutionary random excitations, a general method of analyzing nonstationary random responses of systems was presented in this paper. Firstly, for the evolutionary random excitation model, the evolutionary power spectrum density function (EPSD) of a random excitation was given by wavelet transform. Based on the EPSD, the nonstationary responses of a SDOF system subjected to evolutionary random excitations were studied. The application and validity of presented method were illustrated by numerical examples. In numerical examples, the recently developed stochastic models for El Centro (1934) and Mexico City (1985) earthquakes which preserve the nonstationary evolutions of amplitude and frequency content of ground accelerations were used as excitations. The nonstationary random mean-square responses of a SDOF system under these two excitations were evaluated and compared with simulated results. 展开更多
关键词 evolutionary random excitation wavelet transform nonstationary random response.
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The Design and Control of Distillation Column with Side Reactors for Chlorobenzene Production 被引量:6
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作者 薄翠梅 汤吉海 +3 位作者 柏杨进 乔旭 丁良辉 张湜 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2012年第6期1113-1120,共8页
The distillation column with side reactors (SRC) can overcome the temperature/pressure mismatch in the traditional reactive distillation, the column operates at temperature/pressure favorable for vapor-liquid separati... The distillation column with side reactors (SRC) can overcome the temperature/pressure mismatch in the traditional reactive distillation, the column operates at temperature/pressure favorable for vapor-liquid separation, while the reactors operate at temperatures/pressures favorable for reaction kinetics. According to the smooth operation and automatic control problem of the distillation column with side reactors (SRC), the design, simulation calculation and dynamic control of the SCR process for chlorobenzene production are discussed in the paper. Firstly, the mechanism models, the integrated structure optimal design and process simulation systems are established, respectively. And then multivariable control schemes are designed, the controllability of SRC process based on the optimal steady-state integrated structure is explored. The dynamic response performances of closed-loop system against several disturbances are discussed to verify the effectiveness of control schemes for the SRC process. The simulating results show that the control structure using conventional control strategies can effectively overcome feeding disturbances in a specific range. 展开更多
关键词 distillation column with side reactors (SRC) mechanism models multivariable control schemes simula- tion system chlorobenzene production
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Quasi-Classical Trajectory Investigation of H+SO_(2)→OH+SO Reaction on Full-Dimensional Accurate Potential Energy Surface
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作者 Jie Qin Jia Li Jun Li 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第6期649-658,I0001,共11页
The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal ca... The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal candidate for testing various kinetics theories and providing interesting reaction dynamical phenomena.In this work,we reported a quasiclassical trajectory study of this reaction on our previously developed accurate full-dimensional potential energy surface.The experimental thermal rate coefficients over the temperature range 1400 K≤T≤2200 K were well reproduced.For the reactant SO_(2)being sampled at the ground ro-vibrational state,the calculated integral cross sections increased slightly along the collision energy ranging from 31.0 kcal/mol to 40.0 kcal/mol,and then became essentially flat at the collision energy within 40.0−55.0 kcal/mol.The product angular distributions are almost symmetric with nearly identical backward-forward double peak structure.The products OH and SO vibrational state distributions were also analyzed. 展开更多
关键词 Reaction dynamics Quasi-classical trajectory Potential energy surface KINETICS HOSO complex
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Ab initio Molecular Dynamics Study of Adsorption of Hydroxyl Groups on Graphene Surface
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作者 Hong-de Liu Nai-gui Liu +1 位作者 Dun-you Wang Jun-feng Ren 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第6期777-784,I0003,I0056-I0060,共14页
Reduced graphene oxide is the precursor to produce graphene in a large scale;however,to date,there has been no consensus on the electronic structure of reduced graphene oxide.In this study,we carried out an ab initio ... Reduced graphene oxide is the precursor to produce graphene in a large scale;however,to date,there has been no consensus on the electronic structure of reduced graphene oxide.In this study,we carried out an ab initio molecular dynamics simulation to investigate the adsorption process of hydroxyl groups on graphene surface.During the adsorption process,the OH group needs to firstly pass through a physical adsorption complex with the OH above the bridge site of two carbon atoms,next to surmount a transition state,then to be adsorbed at the atop site of a carbon atom.With a 5×5 graphene surface,up to 6 hydroxyl groups can be adsorbed on the graphene surface,indicating the concentration coverage of the hydroxyl groups on graphene surface is about 12%.The simulation results show that the negative adsorption energy increases linearly as the number of adsorbed hydroxyl groups increases,and the band gap also increases linearly with the number of adsorbed hydroxyl groups. 展开更多
关键词 Ab initio molecular dynamics Reaction profile Transition state Adsorption energy Band gap Hydroxyl group
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