The density functional theory on the level of B3LYP/6-31G was empolyed to study the chain growth mechanism in polymerization process of α-linear olefin in TiCl3/AlEt2Cl catalytic system to synthesize drag reduction a...The density functional theory on the level of B3LYP/6-31G was empolyed to study the chain growth mechanism in polymerization process of α-linear olefin in TiCl3/AlEt2Cl catalytic system to synthesize drag reduction agent. Full parameter optimization without symmetry restrictions for reactants, products, the possible transition states, and intermediates was calculated. Vibration frequency was analyzed for all of stagnation points on the potential energy surface at the same theoretical level. The internal reaction coordinate was calculated from the transition states to reactants and products respectively. The results showed as flloes： （i） Coordination compounds were formed on the optimum configuration of TiCl3/AlEt2Cl.（ii） The transition states were formed. The energy di？erence between transition states and the coordination compounds was 40.687 kJ/mol. （iii） Double bond opened and Ti-C（4） bond fractured, and the polymerization was completed. The calculation results also showed that the chain growth mechanism did not essentially change with the increase of carbon atom number of α-linear olefin. From the relationship between polymerization activation energy and carbon atom number of the α-linear olefin, it can be seen that the α-linear olefin monomers with 6-10 carbon atoms had low activation energy and wide range. It was optimum to synthesize drag reduction agent by polymerization.展开更多
The present paper deals with both the steady-state and dynamic simulation of a plate heat exchanger, in counter-flow arrangement. A CFD （computational fluid dynamics） program FLUENT has been used to predict the temp...The present paper deals with both the steady-state and dynamic simulation of a plate heat exchanger, in counter-flow arrangement. A CFD （computational fluid dynamics） program FLUENT has been used to predict the temperature distribution in steady-state conditions in plate heat exchanger as well as fluid temperatures at exit of flow channels in transient condition. The results are presented for the heat exchanger, which is simulated according to the configuration of the plate heat exchanger used in the experiment. The simulated results obtained by the CFD model have been compared with the experimental data from the literature, which shows that the CFD model developed in this study is capable of predicting the steady-state and transient performance of the plate heat exchangers satisfactorily.展开更多
The ground state properties of the spherical nucleus ^40Ca have been investigated by using constrained spherical Hartree Fock （CSHF） approximation at equilibrium and under high radial compression in a six major shel...The ground state properties of the spherical nucleus ^40Ca have been investigated by using constrained spherical Hartree Fock （CSHF） approximation at equilibrium and under high radial compression in a six major shells. The effective baryon-baryon interaction that includes the △（1236） resonance freedom degrees to calculate nuclear properties is used. The nucleon-nucleon （N-N） interaction is based on Reid soft core （RSC） potential. The results of calculations show that much of increase in the nuclear energy generated under compression is used to create the massive △ particles. The number of △ ＇s can be increased to about 2.1% of constituents of nucleus when nuclear density reaches about 1.34 times of normal density. The single particle energy levels are calculated and their behavior under compression is also examined. △ good agreement has been found between current calculations and phenomenological shell model for low lying single-particle spectra. The gap between shells is very clear and L-S coupling become stronger as increasing the static load on the nucleus. The results show a considerable reduction in compressibility when freedom degrees of △＇s are taken into account. It has been found that the total nuclear radial density becomes denser in the interior and less dense in the exterior region of nucleus. The surface of nucleus becomes more and more responsive to compression than outer region.展开更多
This paper investigates the generation and evolution of continuous-variable entanglement in an asymmetric coupled-quantum well （CQW） system. Our numerical results show that this CQW system can be regarded as a sourc...This paper investigates the generation and evolution of continuous-variable entanglement in an asymmetric coupled-quantum well （CQW） system. Our numerical results show that this CQW system can be regarded as a source of macroscopic entangled light over a wide range of initial states of the cavity field. This investigation can be used for achieving the macroscopic entangled light in the CQW solid-state medium, which is much more praeticaJ than that in an atomic medium because of its flexible design and the controllable interference strength.展开更多
The rocks surrounding a roadway exhibit some special and complex phenomena with increasing depth of excavation in underground engineering.Quasi-static analysis cannot adequately explain these engineering problems.The ...The rocks surrounding a roadway exhibit some special and complex phenomena with increasing depth of excavation in underground engineering.Quasi-static analysis cannot adequately explain these engineering problems.The computational model of a circular roadway considering the transient effect of excavation unloading is established for these problems.The time factor makes the solution of the problem difficult.Thus,the computational model is divided into a dynamic model and a static model.The Laplace integral transform and inverse transform are performed to solve the dynamic model and elasticity theory is used to analyze the static model.The results from an example show that circumferential stress increases and radial stress decreases with time.The stress difference becomes large gradually in this progress.The displacement increases with unloading time and decreases with the radial depth of surrounding rocks.It can be seen that the development trend of unloading and displacement is similar by comparing their rates.Finally,the results of ANSYS are used to verify the analytical solution.The contrast indicates that the laws of the two methods are basically in agreement.Thus,the analysis can provide a reference for further study.展开更多
In this paper, we construct Stancu-Sikkema operators and obtain the point-wise direct and converse theorems in terms of pointwise modulus of smoothness. Some results about Bernstein-Sikkema operators and Stancu operat...In this paper, we construct Stancu-Sikkema operators and obtain the point-wise direct and converse theorems in terms of pointwise modulus of smoothness. Some results about Bernstein-Sikkema operators and Stancu operators are extended.展开更多
The whole analysis process of pneumatic stressed membrane structure contains nine states and seven analysis processes.The zero-stress state is the corner-stone of analysis and design of pneumatic stressed structure,an...The whole analysis process of pneumatic stressed membrane structure contains nine states and seven analysis processes.The zero-stress state is the corner-stone of analysis and design of pneumatic stressed structure,and has significant impact on the pre-stressed state and load state.According to the logical model of the whole numerical analysis process of pneumatic stressed structure,a numerical analysis method to solve the zero-stress state from the elasticized equilibrium state was firstly proposed,called linear compatibility matrix M-P inverse method.Firstly,the pneumatic membrane stressed structure was transferred into grid structure by using membrane link to simulate membrane surface.Secondly,on the basis of equilibrium matrix theory of pin joint structure and small deformation assumption,compatibility equation of system was established.Thirdly,the unstressed length and elongation of links were calculated from the tension and material parameters of elasticized equilibrium state.Finally,using compatibility matrix M-P inverse,the nodal displacement was calculated by solving compatibility equation,the configuration of zero-stress state could be obtained through reverse superposition,and the stress was released.According to the algorithm,the program was coded with MATLAB.The correctness and efficiency of this method were verified by several numerical examples,and it could be found that one elasticized equilibrium state corresponded to one configuration of the zero-stress state.The work has theoretical significance and practical guidance value for pneumatic membrane structural design.展开更多
This paper considers the Geom/G/1 queueing model with feedback according to a late arrival system with delayed access （LASDA）. Using recursive method, this paper studies the transient property of the queue size from...This paper considers the Geom/G/1 queueing model with feedback according to a late arrival system with delayed access （LASDA）. Using recursive method, this paper studies the transient property of the queue size from the initial state N（0＋） = i. Some new results about the recursive expression of the transient queue size distribution at any epoch n＋ and the recursive formulae of the equilibrium distribution are obtained. Furthermore, the recursive formulae of the equilibrium queue size distribution at epoch n-, and n are obtained, too. The important relations between stationary queue size distributions at different epochs are discovered （being different from the relations given in M/G/I queueing system）. The model discussed in this paper can be widely applied in all kinds of communications and computer network.展开更多
The electronic structures and optical properties of oligothiophene substituted spirofluorenes are investigated theoretically with semi-empirical quantum chemical calculations. A theoretical investigation of the intera...The electronic structures and optical properties of oligothiophene substituted spirofluorenes are investigated theoretically with semi-empirical quantum chemical calculations. A theoretical investigation of the interaction between two perpendicular π-systems of various oligothiophene substituted spirofluorenes is conducted. The results demonstrate that the interaction be- tween two perpendicular branches is reduced by oligothiophene substitutions. Photoexcitation induced relaxation is mainly located on one of the equivalent branches or the branch with longer conjugation length. In addition to these benefits brought by 9,9-spirobifluorene center, the specific oligothiophene moieties linked to the spirt center also have properties of significant merit, such as the ability to tune energy levels and emission colors by controlling the conjugation length.展开更多
In this paper, potential energy curves for the X1∑＋, a3П, a＇∑＋, da△, A1П and I∑- states of CO have been calculated using complete active space se1f-consistent field and multi-reference configuration interacti...In this paper, potential energy curves for the X1∑＋, a3П, a＇∑＋, da△, A1П and I∑- states of CO have been calculated using complete active space se1f-consistent field and multi-reference configuration interaction methods. The calculations have been performed at 108 nuclear separations from 0.7 to 4.0 A by the aug-cc-PVSZ basis set. Spectroscopic constants for the six low-lying electronic states are found in good agreement with experimental data. The vibrational states of the X1∑＋ and A1П states are also calculated, which are reliable and accurate by comparison with the experimental data and the other theoretical values. The transition dipole moment （TDM） shows that the TDM of the two states （X1∑＋→A1П）are reduced strongly with increase of bond length.展开更多
文摘The density functional theory on the level of B3LYP/6-31G was empolyed to study the chain growth mechanism in polymerization process of α-linear olefin in TiCl3/AlEt2Cl catalytic system to synthesize drag reduction agent. Full parameter optimization without symmetry restrictions for reactants, products, the possible transition states, and intermediates was calculated. Vibration frequency was analyzed for all of stagnation points on the potential energy surface at the same theoretical level. The internal reaction coordinate was calculated from the transition states to reactants and products respectively. The results showed as flloes： （i） Coordination compounds were formed on the optimum configuration of TiCl3/AlEt2Cl.（ii） The transition states were formed. The energy di？erence between transition states and the coordination compounds was 40.687 kJ/mol. （iii） Double bond opened and Ti-C（4） bond fractured, and the polymerization was completed. The calculation results also showed that the chain growth mechanism did not essentially change with the increase of carbon atom number of α-linear olefin. From the relationship between polymerization activation energy and carbon atom number of the α-linear olefin, it can be seen that the α-linear olefin monomers with 6-10 carbon atoms had low activation energy and wide range. It was optimum to synthesize drag reduction agent by polymerization.
文摘The present paper deals with both the steady-state and dynamic simulation of a plate heat exchanger, in counter-flow arrangement. A CFD （computational fluid dynamics） program FLUENT has been used to predict the temperature distribution in steady-state conditions in plate heat exchanger as well as fluid temperatures at exit of flow channels in transient condition. The results are presented for the heat exchanger, which is simulated according to the configuration of the plate heat exchanger used in the experiment. The simulated results obtained by the CFD model have been compared with the experimental data from the literature, which shows that the CFD model developed in this study is capable of predicting the steady-state and transient performance of the plate heat exchangers satisfactorily.
文摘The ground state properties of the spherical nucleus ^40Ca have been investigated by using constrained spherical Hartree Fock （CSHF） approximation at equilibrium and under high radial compression in a six major shells. The effective baryon-baryon interaction that includes the △（1236） resonance freedom degrees to calculate nuclear properties is used. The nucleon-nucleon （N-N） interaction is based on Reid soft core （RSC） potential. The results of calculations show that much of increase in the nuclear energy generated under compression is used to create the massive △ particles. The number of △ ＇s can be increased to about 2.1% of constituents of nucleus when nuclear density reaches about 1.34 times of normal density. The single particle energy levels are calculated and their behavior under compression is also examined. △ good agreement has been found between current calculations and phenomenological shell model for low lying single-particle spectra. The gap between shells is very clear and L-S coupling become stronger as increasing the static load on the nucleus. The results show a considerable reduction in compressibility when freedom degrees of △＇s are taken into account. It has been found that the total nuclear radial density becomes denser in the interior and less dense in the exterior region of nucleus. The surface of nucleus becomes more and more responsive to compression than outer region.
基金The project supported in part by Natural Science Foundation of China under Grant Nos. 10575040, 10634060, 10874050, and 10704017 ； National Foundation Research Program of China under Grant No. 2005CB724508； the Foundation from the Ministry of the National Education of China under Grant No. 200804870051 ； the Science Innovation Foundation of Huazhong University of Science and Technology under Grant No. HF-06-011-12-012
文摘This paper investigates the generation and evolution of continuous-variable entanglement in an asymmetric coupled-quantum well （CQW） system. Our numerical results show that this CQW system can be regarded as a source of macroscopic entangled light over a wide range of initial states of the cavity field. This investigation can be used for achieving the macroscopic entangled light in the CQW solid-state medium, which is much more praeticaJ than that in an atomic medium because of its flexible design and the controllable interference strength.
基金supported by the National Natural Science Foundation of China (Nos.51479108 and 51174196)the National Basic Research Program of China (No.2014CB046300)+1 种基金Shandong University of Science and Technology (No.2012KYTD104)Research Start-up Project of Shandong University of Science and Technology (No.2015RCJJ061)
文摘The rocks surrounding a roadway exhibit some special and complex phenomena with increasing depth of excavation in underground engineering.Quasi-static analysis cannot adequately explain these engineering problems.The computational model of a circular roadway considering the transient effect of excavation unloading is established for these problems.The time factor makes the solution of the problem difficult.Thus,the computational model is divided into a dynamic model and a static model.The Laplace integral transform and inverse transform are performed to solve the dynamic model and elasticity theory is used to analyze the static model.The results from an example show that circumferential stress increases and radial stress decreases with time.The stress difference becomes large gradually in this progress.The displacement increases with unloading time and decreases with the radial depth of surrounding rocks.It can be seen that the development trend of unloading and displacement is similar by comparing their rates.Finally,the results of ANSYS are used to verify the analytical solution.The contrast indicates that the laws of the two methods are basically in agreement.Thus,the analysis can provide a reference for further study.
文摘In this paper, we construct Stancu-Sikkema operators and obtain the point-wise direct and converse theorems in terms of pointwise modulus of smoothness. Some results about Bernstein-Sikkema operators and Stancu operators are extended.
基金supported by the National Natural Science Foundation of China (Grant Nos. 50878128, 50808122)
文摘The whole analysis process of pneumatic stressed membrane structure contains nine states and seven analysis processes.The zero-stress state is the corner-stone of analysis and design of pneumatic stressed structure,and has significant impact on the pre-stressed state and load state.According to the logical model of the whole numerical analysis process of pneumatic stressed structure,a numerical analysis method to solve the zero-stress state from the elasticized equilibrium state was firstly proposed,called linear compatibility matrix M-P inverse method.Firstly,the pneumatic membrane stressed structure was transferred into grid structure by using membrane link to simulate membrane surface.Secondly,on the basis of equilibrium matrix theory of pin joint structure and small deformation assumption,compatibility equation of system was established.Thirdly,the unstressed length and elongation of links were calculated from the tension and material parameters of elasticized equilibrium state.Finally,using compatibility matrix M-P inverse,the nodal displacement was calculated by solving compatibility equation,the configuration of zero-stress state could be obtained through reverse superposition,and the stress was released.According to the algorithm,the program was coded with MATLAB.The correctness and efficiency of this method were verified by several numerical examples,and it could be found that one elasticized equilibrium state corresponded to one configuration of the zero-stress state.The work has theoretical significance and practical guidance value for pneumatic membrane structural design.
基金supported by the National Natural Science Foundation of China under Grant No. 70871084the Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No 200806360001the Scientific Research Fund of Southwestern University of Finance and Economics
文摘This paper considers the Geom/G/1 queueing model with feedback according to a late arrival system with delayed access （LASDA）. Using recursive method, this paper studies the transient property of the queue size from the initial state N（0＋） = i. Some new results about the recursive expression of the transient queue size distribution at any epoch n＋ and the recursive formulae of the equilibrium distribution are obtained. Furthermore, the recursive formulae of the equilibrium queue size distribution at epoch n-, and n are obtained, too. The important relations between stationary queue size distributions at different epochs are discovered （being different from the relations given in M/G/I queueing system）. The model discussed in this paper can be widely applied in all kinds of communications and computer network.
基金financially supported by the National Basic Research Program of China (Grant No. 2009CB930601)the National Natural Science Foundation of China (Grant Nos. 20804020, 60976019, 50903028 and 20974046)+2 种基金the Program for New Century Excellent Talents in University (Grant No. NCET-07-0446)the Scientific and Technological Innovation Teams of Colleges and Universities in Jiangsu Province (Grant No. TJ207035)the Scientific Research Foundation of Nanjing University of Posts and Telecommunications (Grant No. NY210017)
文摘The electronic structures and optical properties of oligothiophene substituted spirofluorenes are investigated theoretically with semi-empirical quantum chemical calculations. A theoretical investigation of the interaction between two perpendicular π-systems of various oligothiophene substituted spirofluorenes is conducted. The results demonstrate that the interaction be- tween two perpendicular branches is reduced by oligothiophene substitutions. Photoexcitation induced relaxation is mainly located on one of the equivalent branches or the branch with longer conjugation length. In addition to these benefits brought by 9,9-spirobifluorene center, the specific oligothiophene moieties linked to the spirt center also have properties of significant merit, such as the ability to tune energy levels and emission colors by controlling the conjugation length.
基金Project Supported by the Fundamental Research Funds for the Central Universities and the National Natural Science Foundation of China under Grant No. 61102024
文摘In this paper, potential energy curves for the X1∑＋, a3П, a＇∑＋, da△, A1П and I∑- states of CO have been calculated using complete active space se1f-consistent field and multi-reference configuration interaction methods. The calculations have been performed at 108 nuclear separations from 0.7 to 4.0 A by the aug-cc-PVSZ basis set. Spectroscopic constants for the six low-lying electronic states are found in good agreement with experimental data. The vibrational states of the X1∑＋ and A1П states are also calculated, which are reliable and accurate by comparison with the experimental data and the other theoretical values. The transition dipole moment （TDM） shows that the TDM of the two states （X1∑＋→A1П）are reduced strongly with increase of bond length.
