Since the D-band center theory was proposed,it has been widely used in the fields of surface chemistry by almost all researchers,due to its easy understanding,convenient operation and relative accuracy.However,with th...Since the D-band center theory was proposed,it has been widely used in the fields of surface chemistry by almost all researchers,due to its easy understanding,convenient operation and relative accuracy.However,with the continuous development of material systems and modification strategies,researchers have gradually found that D-band center theory is usually effective for large metal particle systems,but for small metal particle systems or semiconductors,such as single atom systems,the opposite conclusion to the D-band center theory is often obtained.To solve the issue above,here we propose a bonding and anti-bonding orbitals stable electron intensity difference(BASED)theory for surface chemistry.The newly-proposed BASED theory can not only successfully explain the abnormal phenomena of D-band center theory,but also exhibits a higher accuracy for prediction of adsorption energy and bond length of intermediates on active sites.Importantly,a new phenomenon of the spin transition state in the adsorption process is observed based on the BASED theory,where the active center atom usually yields an unstable high spin transition state to enhance its adsorption capability in the adsorption process of intermediates when their distance is about 2.5Å.In short,the BASED theory can be considered as a general principle to understand catalytic mechanism of intermediates on surfaces.展开更多
With the rapid development of urban rail transit,there have been an urgent problem of excessive stray current.Because the stray current distribution is random and difficult to verify in the field,we designed an improv...With the rapid development of urban rail transit,there have been an urgent problem of excessive stray current.Because the stray current distribution is random and difficult to verify in the field,we designed an improved stray current experimental platform by replacing the simulated aqueous solution with a real soil environment and by calculating the transition resistance by measuring the soil resistivity,which makes up for the defects in the previous references.Firstly,the mathematical models of rail-drainage net and rail-drainage netground were established,and the analytical expressions of current and voltage of rail,drainage net and other structures were derived.In addition,the simulation model was built,and the mathematical analysis results were compared with the simulation results.Secondly,the accuracy of the improved stray current experimental platform was verified by comparing the measured and simulation results.Finally,based on the experimental results,the influence factors of stray current were analyzed.The relevant conclusions provide experimental data and theoretical reference for the study of stray current in urban rail transit.展开更多
The problems associated with vibrations of viaducts and low-frequency structural noise radiation caused by train excitation continue to increase in importance.A new floating-slab track vibration isolator-non-obstructi...The problems associated with vibrations of viaducts and low-frequency structural noise radiation caused by train excitation continue to increase in importance.A new floating-slab track vibration isolator-non-obstructive particle damping-phononic crystal vibration isolator is proposed herein,which uses the particle damping vibration absorption technology and bandgap vibration control theory.The vibration reduction performance of the NOPD-PCVI was analyzed from the perspective of vibration control.The paper explores the structure-borne noise reduction performance of the NOPD-PCVIs installed on different bridge structures under varying service conditions encountered in practical engineering applications.The load transferred to the bridge is obtained from a coupled train-FST-bridge analytical model considering the different structural parameters of bridges.The vibration responses are obtained using the finite element method,while the structural noise radiation is simulated using the frequency-domain boundary element method.Using the particle swarm optimization algorithm,the parameters of the NOPD-PCVI are optimized so that its frequency bandgap matches the dominant bridge structural noise frequency range.The noise reduction performance of the NOPD-PCVIs is compared to the steel-spring isolation under different service conditions.展开更多
The stereochemically active lone pairs around post-transition metal atoms play an important role in determining distorted lattice structure and optical response.The lone pair electrons are characterized by crystal orb...The stereochemically active lone pairs around post-transition metal atoms play an important role in determining distorted lattice structure and optical response.The lone pair electrons are characterized by crystal orbitals,electron localization function(ELF)and partial density of states(PDOS).Birefringence is evaluated by means of a Born effective charge approach based on modern polarization theory.The origin of the different responses of birefringence and second-harmonic generation(SHG)is explored,as well as the effect of spin-orbit coupling(SOC)on the band structure and optical properties is explored.The study of this paper can help to deeply understand the lone pairs and their contribution to optical property.展开更多
2,3-disulfanylbutanedioic acid(DMSA) was found to be a selective depressant in the flotation separation of coppermolybdenum sulfides.The flotation results suggest that a low dosage of DMSA has a strong depression ef...2,3-disulfanylbutanedioic acid(DMSA) was found to be a selective depressant in the flotation separation of coppermolybdenum sulfides.The flotation results suggest that a low dosage of DMSA has a strong depression effect on chalcopyrite in the p H range between 4 and 12.At p H 6,the recoveries of molybdenum are up to 85%,75%,and 80% while those of chalcopyrite are 15%,5%,and 20% respectively when flotation tests are carried out with single minerals,mixed minerals and molybdenum-bearing copper concentrates.Adsorption isotherms measurement indicates that DMSA adsorbs more strongly on chalcopyrite than on molybdenite.The frontier orbital calculation reveals that the two S atoms of DMSA molecule are active centers for the adsorption of the DMSA molecule on chalcopyrite surface.Fermi level calculation shows that chalcopyrite can obtain electrons from the DMSA molecule while molybdenite cannot.展开更多
The HY-2 satellite carrying a satellite-borne GPS receiver is the first Chinese radar altimeter satellite, whose radial orbit determination precision must reach the centimeter level. Now HY-2 is in the test phase so t...The HY-2 satellite carrying a satellite-borne GPS receiver is the first Chinese radar altimeter satellite, whose radial orbit determination precision must reach the centimeter level. Now HY-2 is in the test phase so that the observations are not openly released. In order to study the precise orbit determination precision and procedure for HY-2 based on the satellite- borne GPS technique, the satellite-borne GPS data are simulated in this paper. The HY-2 satellite-borne GPS antenna can receive at least seven GPS satellites each epoch, which can validate the GPS receiver and antenna design. What's more, the precise orbit determination processing flow is given and precise orbit determination experiments are conducted using the HY-2-borne GPS data with both the reduced-dynamic method and the kinematic geometry method. With the 1 and 3 mm phase data random errors, the radial orbit determination precision can achieve the centimeter level using these two methods and the kinematic orbit accuracy is slightly lower than that of the reduced-dynamic orbit. The earth gravity field model is an important factor which seriously affects the precise orbit determination of altimeter satellites. The reduced-dynamic orbit determination experiments are made with different earth gravity field models, such as EIGEN2, EGM96, TEG4, and GEMT3. Using a large number of high precision satellite-bome GPS data, the HY-2 precise orbit determination can reach the centimeter level with commonly used earth gravity field models up to above 50 degrees and orders.展开更多
2, 9, 16, 23-tetracarboxy zinc phthalocyanine (ZnTCPc) is synthesized and characterized by physicochemical and theoretical methods and it is used as a photosensitizer in dye-sensitized solar cells (DSSC). The exci...2, 9, 16, 23-tetracarboxy zinc phthalocyanine (ZnTCPc) is synthesized and characterized by physicochemical and theoretical methods and it is used as a photosensitizer in dye-sensitized solar cells (DSSC). The excited lifetime, band gap and frontier orbital distribution of ZnTCPc are investigated by fluorescence spectra, cyclic voltammetry and quantum calculation. The results show that the excited lifetime and band gap are 0. 1 ns and 1.81 eV, respectively. Moreover, it is found that the highest occupied molecular orbital (HOMO) location is not shared by both the zinc metal and the isoindoline ligands, and the lowest unoccupied molecular orbital(LUMO) location does not strengthen the interaction coupling between ZnTCPc and TiO:. As a result, the ZnTCPc-DSSC gains a short-circuit current density of 0. 147 mA/cm2, an open-circuit photovoltage of 277 mV, a fill factor of 0. 51 and an overall conversion efficiency of 0. 021%.展开更多
In order to find a method which can describe the passenger flow dynamical distribution of urban mass transit during interval interrupted operation,an urban railway network topology model was built based on the travel ...In order to find a method which can describe the passenger flow dynamical distribution of urban mass transit during interval interrupted operation,an urban railway network topology model was built based on the travel path dual graph by considering interchange,crowd and congestion.The breadth first valid travel path search algorithm is proposed,and the multipath passenger flow distribution logit model is improved.According to the characteristics of passengers under the interruption condition,the distribution rules of different types of passenger flow are proposed.The method of calculating the aggregation number of station is proposed for the case of insufficient transport capacity.Finally,the passenger flow of Beijing urban mass transit is simulated for the case study.The results show that the relative error of most of transfer passenger flow is below 10%.The proposed model and algorithm can accurately assign the daily passenger flow,which provides a theoretical basis for urban mass transit emergency management and decision.展开更多
Due to the diversified demands of quality of service(QoS) in volume multimedia application, QoS routings for multiservice are becoming a research hotspot in low earth orbit(LEO) satellite networks. A novel QoS sat...Due to the diversified demands of quality of service(QoS) in volume multimedia application, QoS routings for multiservice are becoming a research hotspot in low earth orbit(LEO) satellite networks. A novel QoS satellite routing algorithm for multi-class traffic is proposed. The goal of the routing algorithm is to provide the distinct QoS for different traffic classes and improve the utilization of network resources. Traffic is classified into three classes and allocated priorities based on their QoS requirements, respectively. A priority queuing mechanism guarantees the algorithm to work better for high-priority classes. In order to control the congestion, a blocking probability analysis model is built up based on the Markov process theory. Finally, according to the classification link-cost metrics, routings for different classes are calculated with the distinct QoS requirments and the status of network resource. Simulations verify the performance of the routing algorithm at different time and in different regions, and results demonstrate that the algorithm has great advantages in terms of the average delay and the blocking probability. Meanwhile, the robustness issue is also discussed.展开更多
The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4(SDQ), and CCSD(T) levels. The most stable conformers for these tw...The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4(SDQ), and CCSD(T) levels. The most stable conformers for these two molecules are Gauche-gauche' (Gg'). The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital (HOMO) and the next HOMO (HOMO-1) of allyl mercaptan Ggt conformer show strongly mixing ns and πc=c characteristics, which may be due to the resonance and inductive effects between πc=c and ns in HOMO-1 and HOMO.展开更多
A new orbit transfer method is presented by combining the genetic algorithm(GA)with the refined Q-law method.Considering the energy consumption,the relative thrust efficiency is introduced as a threshold deciding wh...A new orbit transfer method is presented by combining the genetic algorithm(GA)with the refined Q-law method.Considering the energy consumption,the relative thrust efficiency is introduced as a threshold deciding whether to thrust or coast.GA is used to achieve the global time-optimal orbit transfer.The trajectory optimization problem is transformed into the constraint parameter optimization problem,thus the nonlinear two-point boundary value problem is avoided.The refined Q-law method integrated with the fuzzy logic control is adopted for the end course,the vibration is avoided and the high precision is achieved.The numerical simulation of satellite orbit transfer is implemented.Results show that the new method can achieve the time-optimal orbit transfer and the low energy consumption,thus improving the transfer precision.展开更多
Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311++G** level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated...Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311++G** level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH - N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.展开更多
The non-additivity of the methyl groups in the single-electron lithium bond was investigated using ab initio calculations at the B3LYP/6-311++G** and UMP2/6-311++G** levels. The strength of the interaction in ...The non-additivity of the methyl groups in the single-electron lithium bond was investigated using ab initio calculations at the B3LYP/6-311++G** and UMP2/6-311++G** levels. The strength of the interaction in the H3C… LiH, H3CH2C… LiH, (H3C)2HC… LiH, and u v (H3C)3C… LiH complexes was analyzed in term of the geometries, energies, frequency shifts, stabilization energies, charges, and topological parameters. It is shown that (H3C)3C radical with LiH forms the strongest single-electron lithium bond, followed by (H3C)2HC radical, then H3CH2C radical, and H3C radical forms the weakest single-electron lithium bond. A positive non-additivity is present among methyl groups. Natural bond orbital and atoms in molecules analyses were used to estimate such conclusions. Furthermore, there are few linear/nonlinear relationships in the system and the interaction mode of single-electron Li- bond is different from the single-electron H-bond and single-electron halogen bond.展开更多
The electronic structure of five conformers of 2-chloroethanol was studied by ab initio calculations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyperconjugation effect...The electronic structure of five conformers of 2-chloroethanol was studied by ab initio calculations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyperconjugation effects on the stability of 2-chloroethanol conformers were discussed on the base of natural bond orbital analyses. The result exhibits that hyperconjugation is the main factor to determine the stability of conformers. Such effects on the electron wavefunctions of the highest-occupied molecular orbital (HOMO) of different conformers are demonstrated with electron momentum spectroscopy, exhibiting the obviously different symmetries of the HOMO wavefunctions in momentum space.展开更多
The precondition of realizing feedback controlling DC DC converter to avoid chaotic state is to judge the behavior of the converter and take corresponding measures. In this paper, the output signals under different ci...The precondition of realizing feedback controlling DC DC converter to avoid chaotic state is to judge the behavior of the converter and take corresponding measures. In this paper, the output signals under different circuit parameters of the PWM buck converter have been analyzed. The method of using Fourier descriptor to extract output signals characteristics is put forward and proved to be a gist of identifying and classifying the behavior of DC DC converter. This method can establish a good foundation fo...展开更多
文摘Since the D-band center theory was proposed,it has been widely used in the fields of surface chemistry by almost all researchers,due to its easy understanding,convenient operation and relative accuracy.However,with the continuous development of material systems and modification strategies,researchers have gradually found that D-band center theory is usually effective for large metal particle systems,but for small metal particle systems or semiconductors,such as single atom systems,the opposite conclusion to the D-band center theory is often obtained.To solve the issue above,here we propose a bonding and anti-bonding orbitals stable electron intensity difference(BASED)theory for surface chemistry.The newly-proposed BASED theory can not only successfully explain the abnormal phenomena of D-band center theory,but also exhibits a higher accuracy for prediction of adsorption energy and bond length of intermediates on active sites.Importantly,a new phenomenon of the spin transition state in the adsorption process is observed based on the BASED theory,where the active center atom usually yields an unstable high spin transition state to enhance its adsorption capability in the adsorption process of intermediates when their distance is about 2.5Å.In short,the BASED theory can be considered as a general principle to understand catalytic mechanism of intermediates on surfaces.
基金supported by National Natural Science Foundation of China(Nos.51476073,51266004)Natural Science Foundation of Gansu Province(No.138RJZA199).
文摘With the rapid development of urban rail transit,there have been an urgent problem of excessive stray current.Because the stray current distribution is random and difficult to verify in the field,we designed an improved stray current experimental platform by replacing the simulated aqueous solution with a real soil environment and by calculating the transition resistance by measuring the soil resistivity,which makes up for the defects in the previous references.Firstly,the mathematical models of rail-drainage net and rail-drainage netground were established,and the analytical expressions of current and voltage of rail,drainage net and other structures were derived.In addition,the simulation model was built,and the mathematical analysis results were compared with the simulation results.Secondly,the accuracy of the improved stray current experimental platform was verified by comparing the measured and simulation results.Finally,based on the experimental results,the influence factors of stray current were analyzed.The relevant conclusions provide experimental data and theoretical reference for the study of stray current in urban rail transit.
基金Project(51978585)supported by the National Natural Science Foundation,ChinaProject(2022YFB2603404)supported by the National Key Research and Development Program,China+1 种基金Project(U1734207)supported by the High-speed Rail Joint Fund Key Projects of Basic Research,ChinaProject(2023NSFSC1975)supported by the Sichuan Nature and Science Foundation Innovation Research Group Project,China。
文摘The problems associated with vibrations of viaducts and low-frequency structural noise radiation caused by train excitation continue to increase in importance.A new floating-slab track vibration isolator-non-obstructive particle damping-phononic crystal vibration isolator is proposed herein,which uses the particle damping vibration absorption technology and bandgap vibration control theory.The vibration reduction performance of the NOPD-PCVI was analyzed from the perspective of vibration control.The paper explores the structure-borne noise reduction performance of the NOPD-PCVIs installed on different bridge structures under varying service conditions encountered in practical engineering applications.The load transferred to the bridge is obtained from a coupled train-FST-bridge analytical model considering the different structural parameters of bridges.The vibration responses are obtained using the finite element method,while the structural noise radiation is simulated using the frequency-domain boundary element method.Using the particle swarm optimization algorithm,the parameters of the NOPD-PCVI are optimized so that its frequency bandgap matches the dominant bridge structural noise frequency range.The noise reduction performance of the NOPD-PCVIs is compared to the steel-spring isolation under different service conditions.
基金supported by the National Natural Science Foundation of the People's Republic of China“Mechanistic study of the influence of ns^(2) cation intrinsic properties and coordination environment on birefringence and frequency doubling effects”(12264047),“The study of the mechanism of the influence of lead-oxygen polyhedra and their coordination environments on the gain of the frequency doubling effect”(11864040)Tianshan Talent Project of Xinjiang Uygur Autonomous Region of China“Design,synthesis and photofunctional study of novel rare earth phosphate materials”(2022TSYCJU0004)。
文摘The stereochemically active lone pairs around post-transition metal atoms play an important role in determining distorted lattice structure and optical response.The lone pair electrons are characterized by crystal orbitals,electron localization function(ELF)and partial density of states(PDOS).Birefringence is evaluated by means of a Born effective charge approach based on modern polarization theory.The origin of the different responses of birefringence and second-harmonic generation(SHG)is explored,as well as the effect of spin-orbit coupling(SOC)on the band structure and optical properties is explored.The study of this paper can help to deeply understand the lone pairs and their contribution to optical property.
基金Project(2012BAB01B03)supported by the National Key Technology Support Program of China
文摘2,3-disulfanylbutanedioic acid(DMSA) was found to be a selective depressant in the flotation separation of coppermolybdenum sulfides.The flotation results suggest that a low dosage of DMSA has a strong depression effect on chalcopyrite in the p H range between 4 and 12.At p H 6,the recoveries of molybdenum are up to 85%,75%,and 80% while those of chalcopyrite are 15%,5%,and 20% respectively when flotation tests are carried out with single minerals,mixed minerals and molybdenum-bearing copper concentrates.Adsorption isotherms measurement indicates that DMSA adsorbs more strongly on chalcopyrite than on molybdenite.The frontier orbital calculation reveals that the two S atoms of DMSA molecule are active centers for the adsorption of the DMSA molecule on chalcopyrite surface.Fermi level calculation shows that chalcopyrite can obtain electrons from the DMSA molecule while molybdenite cannot.
基金supported partially by the National Natural Science Foundation of China (Nos. 40974004 and 40974016)Key Laboratory of Dynamic Geodesy of CAS, China (No. L09-01) R&I Team Support Program and the Graduate Science and Technology Foundation of SDUST, China (No. YCA110403)
文摘The HY-2 satellite carrying a satellite-borne GPS receiver is the first Chinese radar altimeter satellite, whose radial orbit determination precision must reach the centimeter level. Now HY-2 is in the test phase so that the observations are not openly released. In order to study the precise orbit determination precision and procedure for HY-2 based on the satellite- borne GPS technique, the satellite-borne GPS data are simulated in this paper. The HY-2 satellite-borne GPS antenna can receive at least seven GPS satellites each epoch, which can validate the GPS receiver and antenna design. What's more, the precise orbit determination processing flow is given and precise orbit determination experiments are conducted using the HY-2-borne GPS data with both the reduced-dynamic method and the kinematic geometry method. With the 1 and 3 mm phase data random errors, the radial orbit determination precision can achieve the centimeter level using these two methods and the kinematic orbit accuracy is slightly lower than that of the reduced-dynamic orbit. The earth gravity field model is an important factor which seriously affects the precise orbit determination of altimeter satellites. The reduced-dynamic orbit determination experiments are made with different earth gravity field models, such as EIGEN2, EGM96, TEG4, and GEMT3. Using a large number of high precision satellite-bome GPS data, the HY-2 precise orbit determination can reach the centimeter level with commonly used earth gravity field models up to above 50 degrees and orders.
基金The National Natural Science Foundation of China(No.21173042)the National Basic Research Program of China(973 Program)(No.2007CB936300)+3 种基金the Natural Science Foundation of Jiangsu Province(No.BK201123694)Foundation of Jiangsu Key Laboratory of Environmental Material and Environmental Engineering(No.JHCG201012)Foundation of Key Laboratory of Novel Thin Film Solar Cells of Chinese Academy of Sciences(No.KF200902)Science and Technology Founda-tion of Southeast University(No.KJ2010429)
文摘2, 9, 16, 23-tetracarboxy zinc phthalocyanine (ZnTCPc) is synthesized and characterized by physicochemical and theoretical methods and it is used as a photosensitizer in dye-sensitized solar cells (DSSC). The excited lifetime, band gap and frontier orbital distribution of ZnTCPc are investigated by fluorescence spectra, cyclic voltammetry and quantum calculation. The results show that the excited lifetime and band gap are 0. 1 ns and 1.81 eV, respectively. Moreover, it is found that the highest occupied molecular orbital (HOMO) location is not shared by both the zinc metal and the isoindoline ligands, and the lowest unoccupied molecular orbital(LUMO) location does not strengthen the interaction coupling between ZnTCPc and TiO:. As a result, the ZnTCPc-DSSC gains a short-circuit current density of 0. 147 mA/cm2, an open-circuit photovoltage of 277 mV, a fill factor of 0. 51 and an overall conversion efficiency of 0. 021%.
基金The National Natural Science Foundation of China(No.61374157)the Science and Technology Project of the Education Department of Jiangxi Province(No.GJJ151524)
文摘In order to find a method which can describe the passenger flow dynamical distribution of urban mass transit during interval interrupted operation,an urban railway network topology model was built based on the travel path dual graph by considering interchange,crowd and congestion.The breadth first valid travel path search algorithm is proposed,and the multipath passenger flow distribution logit model is improved.According to the characteristics of passengers under the interruption condition,the distribution rules of different types of passenger flow are proposed.The method of calculating the aggregation number of station is proposed for the case of insufficient transport capacity.Finally,the passenger flow of Beijing urban mass transit is simulated for the case study.The results show that the relative error of most of transfer passenger flow is below 10%.The proposed model and algorithm can accurately assign the daily passenger flow,which provides a theoretical basis for urban mass transit emergency management and decision.
基金Supported by the National High Technology Research and Development Program of China(″863″Program)(2010AAxxx404)~~
文摘Due to the diversified demands of quality of service(QoS) in volume multimedia application, QoS routings for multiservice are becoming a research hotspot in low earth orbit(LEO) satellite networks. A novel QoS satellite routing algorithm for multi-class traffic is proposed. The goal of the routing algorithm is to provide the distinct QoS for different traffic classes and improve the utilization of network resources. Traffic is classified into three classes and allocated priorities based on their QoS requirements, respectively. A priority queuing mechanism guarantees the algorithm to work better for high-priority classes. In order to control the congestion, a blocking probability analysis model is built up based on the Markov process theory. Finally, according to the classification link-cost metrics, routings for different classes are calculated with the distinct QoS requirments and the status of network resource. Simulations verify the performance of the routing algorithm at different time and in different regions, and results demonstrate that the algorithm has great advantages in terms of the average delay and the blocking probability. Meanwhile, the robustness issue is also discussed.
文摘The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4(SDQ), and CCSD(T) levels. The most stable conformers for these two molecules are Gauche-gauche' (Gg'). The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital (HOMO) and the next HOMO (HOMO-1) of allyl mercaptan Ggt conformer show strongly mixing ns and πc=c characteristics, which may be due to the resonance and inductive effects between πc=c and ns in HOMO-1 and HOMO.
基金Supported by the Key Project of Natural Science Foundation of Jiangsu Province(BK2010072)~~
文摘A new orbit transfer method is presented by combining the genetic algorithm(GA)with the refined Q-law method.Considering the energy consumption,the relative thrust efficiency is introduced as a threshold deciding whether to thrust or coast.GA is used to achieve the global time-optimal orbit transfer.The trajectory optimization problem is transformed into the constraint parameter optimization problem,thus the nonlinear two-point boundary value problem is avoided.The refined Q-law method integrated with the fuzzy logic control is adopted for the end course,the vibration is avoided and the high precision is achieved.The numerical simulation of satellite orbit transfer is implemented.Results show that the new method can achieve the time-optimal orbit transfer and the low energy consumption,thus improving the transfer precision.
基金This work was supported by the Province Natural Science Foundation of Henan (No.082300410030), the Foundation of Henan Educational Committee (No.2011A140015), and the Doctoral Research Pund of Henan Normal University (No.525449).
文摘Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311++G** level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the intramolecular OH - N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molecular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of photoelectron spectra is interpreted.
文摘The non-additivity of the methyl groups in the single-electron lithium bond was investigated using ab initio calculations at the B3LYP/6-311++G** and UMP2/6-311++G** levels. The strength of the interaction in the H3C… LiH, H3CH2C… LiH, (H3C)2HC… LiH, and u v (H3C)3C… LiH complexes was analyzed in term of the geometries, energies, frequency shifts, stabilization energies, charges, and topological parameters. It is shown that (H3C)3C radical with LiH forms the strongest single-electron lithium bond, followed by (H3C)2HC radical, then H3CH2C radical, and H3C radical forms the weakest single-electron lithium bond. A positive non-additivity is present among methyl groups. Natural bond orbital and atoms in molecules analyses were used to estimate such conclusions. Furthermore, there are few linear/nonlinear relationships in the system and the interaction mode of single-electron Li- bond is different from the single-electron H-bond and single-electron halogen bond.
文摘The electronic structure of five conformers of 2-chloroethanol was studied by ab initio calculations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyperconjugation effects on the stability of 2-chloroethanol conformers were discussed on the base of natural bond orbital analyses. The result exhibits that hyperconjugation is the main factor to determine the stability of conformers. Such effects on the electron wavefunctions of the highest-occupied molecular orbital (HOMO) of different conformers are demonstrated with electron momentum spectroscopy, exhibiting the obviously different symmetries of the HOMO wavefunctions in momentum space.
文摘The precondition of realizing feedback controlling DC DC converter to avoid chaotic state is to judge the behavior of the converter and take corresponding measures. In this paper, the output signals under different circuit parameters of the PWM buck converter have been analyzed. The method of using Fourier descriptor to extract output signals characteristics is put forward and proved to be a gist of identifying and classifying the behavior of DC DC converter. This method can establish a good foundation fo...