The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atm...The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atmosphere due to the high activated energy of 88.7 k J/mol at the G3 level of theory. However, the computed results predict that the barrier for unimolecular decomposition of CF3OH is decreased to 25.1 kJ/mol from 188.7 k J/mol with the aid of NH3 at the G3 level of theory, which shows that the ammonia play a strong catalytic effect on the split of CF3OH. In addition, the calculated rate constants show that the decomposition of CF3OH by NH3 is faster than those of H2O and the water dimmer by 10^9 and 10^5 times respectively. The rate constants combined with the corresponding concentrations of these species demonstrate that the reaction CF3OH with NH3 via TS4 is of great importance for the decomposition of CF3OH in the atmosphere.展开更多
Objective To establish a canine model of electrophysiologic - electropharmacology as assessed by programmed electrical stimulation (PES),and to observe the electrophysiologic effects of Procainamide(PA) on normal and...Objective To establish a canine model of electrophysiologic - electropharmacology as assessed by programmed electrical stimulation (PES),and to observe the electrophysiologic effects of Procainamide(PA) on normal and ischemic myocardium in case of ischemic ventricular tachyarrhythmia in this model. Methods A ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation(PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effects of procainamide were observed in this model. With routine methods of PES,ventricular tachycardia(VT) and ventricular fibrillation (VF) could be reproducibly initiated. Results Procainamide distinctly lengthened the QTc interval (P【0.01) and effective refractory period(ERP) of normal and ischemic ventricular myocardium(NERP and IERP) respectively (P【0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P【0.01), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardium remarkably (P【0.01). Procainamide effectively prevented the PES-induced VT or VF (P【0.05) and ischemia-induced VF (P【0.05). Conclusion The results indicated that PES-induced VT/VF were highly reproducible and reliable, this canine model is a worthy and reliable one, procainamide may be effective in preventing the onset of VT and VF after myocardial ischemic damage, and deserves further attention as an antifibrillatory agent.展开更多
This paper presents an urban expressway video surveillance and monitoring system for traffic flow measurement and abnormal performance detection. The proposed flow detection module collects traffic flow statistics in ...This paper presents an urban expressway video surveillance and monitoring system for traffic flow measurement and abnormal performance detection. The proposed flow detection module collects traffic flow statistics in real time by leveraging multi-vehicle tracking information. Based on these online statistics, road operating situations can be easily obtained. Using spatiotemporal trajectories, vehicle motion paths are encoded by hidden Markov models. With path division and parameter matching, abnormal performances containing extra low or high speed driving, illegal stopping and turning are detected in real scenes. The traffic surveillance approach is implemented and evaluated on a DM642 DSP-based embedded platform. Experimental results demonstrate that the proposed system is feasible for the detection of vehicle speed, vehicle counts and road efficiency, and it is effective for the monitoring of the aforementioned anomalies with low computational costs.展开更多
The first-principle calculations were performed to investigate the structural,mechanical,electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2(CsCl) structure.The calculated val...The first-principle calculations were performed to investigate the structural,mechanical,electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2(CsCl) structure.The calculated value of lattice constant a0 for CeAg with generalized gradient approximation is 3.713-,which is in better agreement with experimental data than local spin density approximation.The negative energy of formation implies that CeAg with B2 structure is thermodynamically stable phase.The greater separation between the d bands of Ce and Ag results in weaker bond hybridization of Ce d—Ag d,which prevents formation of directional covalent bonding.The three independent elastic constants(C11,C12 and C44) are derived and the bulk modulus,shear modulus,elastic modulus,anisotropy factor,and Poisson ratio are determined to be 57.6 GPa,15.8 GPa,43.4 GPa,3.15 and 0.374,respectively.The elastic constants meet all the mechanical stability criteria.The value of Pugh's criterion is 3.65.The ductility of CeAg is predicted if Pugh's criterion is greater than 1.75.Furthermore,the variations of volume,bulk modulus,heat capacity,and thermal expansion coefficient with temperature and/or pressure were calculated and discussed.展开更多
To minimize the number of solutions in 3D resistivity inversion, an inherent problem in inversion, the amount of data considered have to be large and prior constraints need to be applied. Geological and geophysical da...To minimize the number of solutions in 3D resistivity inversion, an inherent problem in inversion, the amount of data considered have to be large and prior constraints need to be applied. Geological and geophysical data regarding the extent of a geological anomaly are important prior information. We propose the use of shape constraints in 3D electrical resistivity inversion, Three weighted orthogonal vectors (a normal and two tangent vectors) were used to control the resistivity differences at the boundaries of the anomaly. The spatial shape of the anomaly and the constraints on the boundaries of the anomaly are thus established. We incorporated the spatial shape constraints in the objective function of the 3D resistivity inversion and constructed the 3D resistivity inversion equation with spatial shape constraints. Subsequently, we used numerical modeling based on prior spatial shape data to constrain the direction vectors and weights of the 3D resistivity inversion. We established a reasonable range between the direction vectors and weights, and verified the feasibility and effectiveness of using spatial shape prior constraints in reducing excessive structures and the number of solutions. We applied the prior spatially shape-constrained inversion method to locate the aquifer at the Guangzhou subway. The spatial shape constraints were taken from ground penetrating radar data. The inversion results for the location and shape of the aquifer agree well with drilling data, and the number of inversion solutions is significantly reduced.展开更多
Edge detection is an image processing technique for finding the boundaries of objects within images. It is typically used to interpret gravity and magnetic data, and find the horizontal boundaries of geological bodies...Edge detection is an image processing technique for finding the boundaries of objects within images. It is typically used to interpret gravity and magnetic data, and find the horizontal boundaries of geological bodies. Large deviations between model and true edges are common because of the interference of depth and errors in computing the derivatives; thus, edge detection methods cannot provide information about the depth of the source. To simultaneously obtain the horizontal extent and depth of geophysical anomalies, we use normalized edge detection filters, which normalize the edge detection function at different depths, and the maxima that correspond to the location of the source. The errors between model and actual edges are minimized as the depth of the source decreases and the normalized edge detection method recognizes the extent of the source based on the maxima, allowing for reliable model results. We demonstrate the applicability of the normalized edge detection filters in defining the horizontal extent and depth using synthetic and actual aeromagnetic data.展开更多
To solve the problems that the exception handling code is hard to test and maintain and that it affects the robustness and reliability of software, a method for evaluating the exception handling of programs is present...To solve the problems that the exception handling code is hard to test and maintain and that it affects the robustness and reliability of software, a method for evaluating the exception handling of programs is presented. The exception propagation graph (EPG) that describes the large programs with exception handling constructs is proposed by simplifying the control flow graph and it is applied to a case to verify its validity. According to the EPG, the exception handling code that never executes is identified; the points that are the most critical to controlling exception propagation are found; and the irrational exception handling code is corrected. The constructing algorithm for the EPG is given; thus, this provides a basis for automatically constructing the EPG and automatically correcting the irrational exception handling code.展开更多
A canine model of ischemic ventricular tachyarrhythmias was established in open-chest dogs subjected to programmed electrical stimulation (PES) for 5 ̄8 days after acute myocardial infarction. The electrophysiologic e...A canine model of ischemic ventricular tachyarrhythmias was established in open-chest dogs subjected to programmed electrical stimulation (PES) for 5 ̄8 days after acute myocardial infarction. The electrophysiologic effects of sophoridine (Sop) and procainamide (PA) were observed in this canine model. With routine methods of PES, ventricular tachycardia (VT) and ventricular fibrilation (VF) could be reproducibly initiated in this model. Both drugs distinctly lengthened the QTc interval ( P <0.01) and the effective refractory period (ERP) in normal and ischemic ventricular myocardium ( P <0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P <0.05), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardium remarkably ( P <0.01). Both drugs effectively prevented the PES-induced VT or VF and ischemia-induced VF ( P <0.05). The results indicated that this canine model is a good and reliable one, sophoridine and procainamide may be effective in preventing the onset of reentrant ventricular tachyarrhythmias after myocardial ischemic damage.展开更多
It is well known that there exists a tight connection between nonmonotonic reasoning and conditional implication. Many researchers have investigated it from various angles. Among th em, C.Boutilier and P.Lamarre hav...It is well known that there exists a tight connection between nonmonotonic reasoning and conditional implication. Many researchers have investigated it from various angles. Among th em, C.Boutilier and P.Lamarre have shown that some conditional implication may b e regarded as the homology of different nonmonotonic consequence relations. In t his paper, based on the plausibility space introduced by Friedman and Halpern, w e characterize the condition logic in which conditional implication is nonmonoto nic, and this result characterizes the conditional implication which may be rega rded as the corresponding object in Meta language for nonmonotonic inference rel ations.展开更多
From the roots of Rhaponticum uniflorum a new triterpene was isolated together with ursolic acid(2), 3-oxo-19a-hydroxyurs-12-en-28-oic acid (3), pomolic acid (4), 2a,3a,19a-trihydroxyurs-12-en-28-oic acid (5), arctic ...From the roots of Rhaponticum uniflorum a new triterpene was isolated together with ursolic acid(2), 3-oxo-19a-hydroxyurs-12-en-28-oic acid (3), pomolic acid (4), 2a,3a,19a-trihydroxyurs-12-en-28-oic acid (5), arctic acid (6), catechin (7) and b-sitosterol (8). The structure of the new compound was elucidated as 2a,3a,19a,25-tetrahydroxyurs-12-en-23,28-dioic acid (1) on the basis of spectral and chemical methods.展开更多
The basic physics of unsteady Hele-Shaw flow at high Reynolds numbers is mainly studied by an experimental measurement. In order to confirm the Darcy′s law in Hele-Shaw cell, since there is an analogy between flow in...The basic physics of unsteady Hele-Shaw flow at high Reynolds numbers is mainly studied by an experimental measurement. In order to confirm the Darcy′s law in Hele-Shaw cell, since there is an analogy between flow in cells and that in porous media, progressive water waves are utilized to build an unsteady flow in a Hele-Shaw cell, and which complex wave number is measured by a wave height gauge. Meanwhile, theoretical analyses are used to compare with experimental data. Result shows Darcy′s Law is not exactly correct for unsteady Hele-Shaw flows, and it is expected to conduct a modified Darcy′s Law.展开更多
The concept of the coherence function is adopted to find the wind pressure correlation of two points on domes of different rise-span ratios. The pressure measurements are made on the dome roof models by the wind tunne...The concept of the coherence function is adopted to find the wind pressure correlation of two points on domes of different rise-span ratios. The pressure measurements are made on the dome roof models by the wind tunnel test. The coherence functions for different separation distances at several directions of the domes from different wind directions are examined. The results show that there is a strong correlation for two adjacent points at low frequency, but not for non-adjacent points. The coherence of the wind pressure increases with the decrease in the separation distance. Moreover, the coherence of the wind pressure is in the strongest correlation on the along-wind direction at the same separation, but the lowest correlation is on the cross-wind direction. The detailed derivation of the proposed exponential coherence model of the wind pressure from experimental data is also discussed. It is found that the proposed exponential coherence model can be appropriate, especially, for small separations and the change in the directions on domes. Based on the quasi-steady theory, the relationship between the wind pressure and the wind velocity on the basis of the coherence model is also examined. The coherence observed between the wind pressure and the wind velocity is not adequately predicted by the quasi-steady theory.展开更多
An ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation (PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effect...An ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation (PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effects of neferine (Nef) and procainamide (PA) were observed in this model. With routine methods of PES,ventricular tachycardia (VT)and ventricular fibrillation (VF) could be reproducibly initiated. Both drugs lengthened the QTc interval (P【0.01) and effective refractory period(ERP)of normal and ischemic ventricular myocardia (NERP and IERP) respectively (P【0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P【0.01), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardia (P【0.01). The two compounds prevented the PES-induced VT or VF (Nef group P【0.01, PA group P【0.05) and ischemia-induced VF (P【0.05). The results indicated that neferine and procainamide may be effective in preventing the onset of reentrant ventricular tachyarrhythmias after myocardial ischemic damage in dogs.展开更多
The reaction of C3H8+O(^3p)→C3HT+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geo...The reaction of C3H8+O(^3p)→C3HT+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Moller-Plesset perturbation method and the single-point energy is computed us- ing the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C3Hs+O(^3p)→i- C3HT+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogenabstraction from propane involving reaction channel competitions is helpful for the understanding of propane combustion.展开更多
The potential energy surfaces (PES) of unimolecular dissociation reactions for di-ethyl beryl- lium and di-t-butyl beryllium are investigated by B3LYP, CCSD(T), and G3B3 approaches. Possible reaction pathways thro...The potential energy surfaces (PES) of unimolecular dissociation reactions for di-ethyl beryl- lium and di-t-butyl beryllium are investigated by B3LYP, CCSD(T), and G3B3 approaches. Possible reaction pathways through either the radical or transition state (TS) of the molecules are considered. The geometries, vibrational frequencies and relative energies for various sta- tionary points are determined. From the study of energetics, the TS pathways arising from concerted molecular eliminations are indicated to be the main dissociation pathways for both molecules. The PES differences of the dissociation reactions are investigated. The activation energies and rate constants will be helpful for investigating the predictive ability of the reaction in further theoretical and experimental research.展开更多
In order to interpret the physical feature of Bessho form translating-pulsating source Green function, the phase function is extracted from the integral representation and stationary-phase analysis is carried out in t...In order to interpret the physical feature of Bessho form translating-pulsating source Green function, the phase function is extracted from the integral representation and stationary-phase analysis is carried out in this paper. The complex characteristics of the integral variable and segmentation of the integral intervals are discussed in m complex plane. In θ space, the interval [-π/2+φ,-π/2+φ-iε] is dominant in the near-field flow, and there is a one-to-one correspondence between the real intervals in m space and the unsteady wave patterns in far field. If 4τ>1(τ is the Brard number), there are three kinds of propagation wave patterns such as ring-fan wave pattern, fan wave pattern and inner V wave pattern, and if 0<4τ<1, a ring wave pattern, an outer V and inner V wave pattern are presented in far field. The ring-fan or ring wave pattern corresponds to the interval [-π+α,-π/2+φ] for integral terms about k2, and the fan or outer V wave pattern and inner V wave pattern correspond to [-π+α,-π/2) and(-π/2,-π/2+φ] respectively for terms about k1. Numerical result shows that it is beneficial to decompose the unsteady wave patterns under the condition of τ≠0 by converting the integral variable θ to m. In addition, the constant-phase curve equations are derived when the source is performing only pulsating or translating.展开更多
To investigate the non-covalent interaction between cyclodextrins (CD) and lithium ion, a stoichiometry of α-CD, β-CD, heptakis(2,6-di-O-methyl)-β-CD (DM-β-CD), or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-...To investigate the non-covalent interaction between cyclodextrins (CD) and lithium ion, a stoichiometry of α-CD, β-CD, heptakis(2,6-di-O-methyl)-β-CD (DM-β-CD), or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-β-CD) was mixed with lithium salt, respectively, and then incubated at room temperature for 10 min to reach the equilibrium. In posi- tive mode, the electrospray ionization mass spectrometry (ESI-MS) results demonstrated that lithium ion can conjugate to α-, β-, DM-β- or TM-β-CD and form 1:1 stoichiometric non-covalent complexes. The binding of the complexes was further confirmed by collision- induced dissociation. The dissociation constants Kdl of four complexes (Li+α-CD, Li+β- CD, Li+DM-β-CD, and Li+TM-β-CD) were determined by mass spectrometric titration. The results showed Kdl were 18.7, 26.7, 33.6, 30.5 μmol/L for the complexes of Li+ with α-CD, β-CD, DM-β-CD, and TM-β-CD, respectively. Kdl for the Li+ complexes of/3-CD is smaller than that of DM-β-CD due to its steric effect of the partial substituted -CH3. The Kdl for the Li+ complexes of DM-β-CD is nearly in agreement with that of TM-β-CD, indicating Li+ is more likely to locate in the small rim of DM-β-CD's hydrophobic cavity. The DFT results showed through electrostatic interaction, one Li+ can strongly conjugate to four neighboring oxygen atoms. For the (α-CD+Li)+ complex, one Li+ may also situate the small rim of α-CD's hydrophobic cavity to form a non-specific host-guest complex.展开更多
On the basis of a generalized SSH model, an organic polymer ferromagnet theory is proposed at the finite temperature in the self-consistent mean field approximation, and the specific heat and charge density of the qua...On the basis of a generalized SSH model, an organic polymer ferromagnet theory is proposed at the finite temperature in the self-consistent mean field approximation, and the specific heat and charge density of the quasione-dimensional interehain coupling organic ferromagnets are presented. We find that an obvious feature is to present itself the round peak for the specific heat with the temperature. This indicates unambiguously the presence of the phase transition in the system. The transition temperature plays down with increasing of the interchain coupling t2 or decreasing of the electron repulsion u. The curves of charge density with the temperature debase monotonously. This result illustrates that the higher the temperature is, the more electrons are excited.展开更多
The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid (SA) are theoretically invest...The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid (SA) are theoretically investigated at the CCSD(T)/6-311++G(3df, 3pd)//MO6-2X/6- 311++G(3df, 3pd) level of theory. The calculated results show that the barriers of the transition states involving catalysts are lowered to -2.89, -6.25, and -7.76 kcal/mol from 3.64 kcal/mol with respect to the separate reactants, respectively, which reflects that those catalysts play an important role in reducing the barrier of the hydrogen abstraction reaction of FCHO with OH. Additionally, using conventional transition state theory with Eckart tun- neling correction, the kinetic data demonstrate that the entrance channel X…FCHO+OH (X=H2O, FA, or SA) is significantly more favorable than the pathway X…OH+FCHO. More- over, the rate constants of the reactions of FCHO with OH radical with H2O, FA, or SA introduced are computed to be smaller than that of the naked OH+FCHO reaction because the concentration of the formed X…FCHO or X…OH complex is quite low in the atmosphere.展开更多
基金This work was supported by the National Natural Science Foundation of China (No.10865003) and the Guizhou University for Nationalities (2010). The authors thank professors W. T. Duncan, R. L. Bell, and T. N. Truong or providing the rate program through the internet.
文摘The G3 and CBS-QB3 theoretical methods are employed to study the decomposition of CF3OH into FCFO and HF by water, water dimmer, and ammonia. The decomposition of CF3OH into FCFO and HF is unlikely to occur in the atmosphere due to the high activated energy of 88.7 k J/mol at the G3 level of theory. However, the computed results predict that the barrier for unimolecular decomposition of CF3OH is decreased to 25.1 kJ/mol from 188.7 k J/mol with the aid of NH3 at the G3 level of theory, which shows that the ammonia play a strong catalytic effect on the split of CF3OH. In addition, the calculated rate constants show that the decomposition of CF3OH by NH3 is faster than those of H2O and the water dimmer by 10^9 and 10^5 times respectively. The rate constants combined with the corresponding concentrations of these species demonstrate that the reaction CF3OH with NH3 via TS4 is of great importance for the decomposition of CF3OH in the atmosphere.
文摘Objective To establish a canine model of electrophysiologic - electropharmacology as assessed by programmed electrical stimulation (PES),and to observe the electrophysiologic effects of Procainamide(PA) on normal and ischemic myocardium in case of ischemic ventricular tachyarrhythmia in this model. Methods A ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation(PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effects of procainamide were observed in this model. With routine methods of PES,ventricular tachycardia(VT) and ventricular fibrillation (VF) could be reproducibly initiated. Results Procainamide distinctly lengthened the QTc interval (P【0.01) and effective refractory period(ERP) of normal and ischemic ventricular myocardium(NERP and IERP) respectively (P【0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P【0.01), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardium remarkably (P【0.01). Procainamide effectively prevented the PES-induced VT or VF (P【0.05) and ischemia-induced VF (P【0.05). Conclusion The results indicated that PES-induced VT/VF were highly reproducible and reliable, this canine model is a worthy and reliable one, procainamide may be effective in preventing the onset of VT and VF after myocardial ischemic damage, and deserves further attention as an antifibrillatory agent.
基金The National Key Technology R&D Program of China during the 11th Five-Year Plan Period(No.2009BAG13A04)Jiangsu Transportation Science Research Program(No.08X09)Program of Suzhou Science and Technology(No.SG201076)
文摘This paper presents an urban expressway video surveillance and monitoring system for traffic flow measurement and abnormal performance detection. The proposed flow detection module collects traffic flow statistics in real time by leveraging multi-vehicle tracking information. Based on these online statistics, road operating situations can be easily obtained. Using spatiotemporal trajectories, vehicle motion paths are encoded by hidden Markov models. With path division and parameter matching, abnormal performances containing extra low or high speed driving, illegal stopping and turning are detected in real scenes. The traffic surveillance approach is implemented and evaluated on a DM642 DSP-based embedded platform. Experimental results demonstrate that the proposed system is feasible for the detection of vehicle speed, vehicle counts and road efficiency, and it is effective for the monitoring of the aforementioned anomalies with low computational costs.
基金Project(2011CB605504) supported by the National Basic Research Program of ChinaProject(50871054) supported by the National Natural Science Foundation of ChinaProject(20093219110035) supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China
文摘The first-principle calculations were performed to investigate the structural,mechanical,electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2(CsCl) structure.The calculated value of lattice constant a0 for CeAg with generalized gradient approximation is 3.713-,which is in better agreement with experimental data than local spin density approximation.The negative energy of formation implies that CeAg with B2 structure is thermodynamically stable phase.The greater separation between the d bands of Ce and Ag results in weaker bond hybridization of Ce d—Ag d,which prevents formation of directional covalent bonding.The three independent elastic constants(C11,C12 and C44) are derived and the bulk modulus,shear modulus,elastic modulus,anisotropy factor,and Poisson ratio are determined to be 57.6 GPa,15.8 GPa,43.4 GPa,3.15 and 0.374,respectively.The elastic constants meet all the mechanical stability criteria.The value of Pugh's criterion is 3.65.The ductility of CeAg is predicted if Pugh's criterion is greater than 1.75.Furthermore,the variations of volume,bulk modulus,heat capacity,and thermal expansion coefficient with temperature and/or pressure were calculated and discussed.
基金supported by the National Program on Key Basic Research Project of China(973 Program)(No.2013CB036002,No.2014CB046901)the National Major Scientific Equipment Developed Special Project(No.51327802)+3 种基金National Natural Science Foundation of China(No.51139004,No.41102183)the Research Fund for the Doctoral Program of Higher Education of China(No.20110131120070)Natural Science Foundation of Shandong Province(No.ZR2011EEQ013)the Graduate Innovation Fund of Shandong University(No.YZC12083)
文摘To minimize the number of solutions in 3D resistivity inversion, an inherent problem in inversion, the amount of data considered have to be large and prior constraints need to be applied. Geological and geophysical data regarding the extent of a geological anomaly are important prior information. We propose the use of shape constraints in 3D electrical resistivity inversion, Three weighted orthogonal vectors (a normal and two tangent vectors) were used to control the resistivity differences at the boundaries of the anomaly. The spatial shape of the anomaly and the constraints on the boundaries of the anomaly are thus established. We incorporated the spatial shape constraints in the objective function of the 3D resistivity inversion and constructed the 3D resistivity inversion equation with spatial shape constraints. Subsequently, we used numerical modeling based on prior spatial shape data to constrain the direction vectors and weights of the 3D resistivity inversion. We established a reasonable range between the direction vectors and weights, and verified the feasibility and effectiveness of using spatial shape prior constraints in reducing excessive structures and the number of solutions. We applied the prior spatially shape-constrained inversion method to locate the aquifer at the Guangzhou subway. The spatial shape constraints were taken from ground penetrating radar data. The inversion results for the location and shape of the aquifer agree well with drilling data, and the number of inversion solutions is significantly reduced.
基金supported by the China Postdoctoral Science Foundation (No.2014M551188)the Deep Exploration in China Sinoprobe-09-01 (No.201011078)
文摘Edge detection is an image processing technique for finding the boundaries of objects within images. It is typically used to interpret gravity and magnetic data, and find the horizontal boundaries of geological bodies. Large deviations between model and true edges are common because of the interference of depth and errors in computing the derivatives; thus, edge detection methods cannot provide information about the depth of the source. To simultaneously obtain the horizontal extent and depth of geophysical anomalies, we use normalized edge detection filters, which normalize the edge detection function at different depths, and the maxima that correspond to the location of the source. The errors between model and actual edges are minimized as the depth of the source decreases and the normalized edge detection method recognizes the extent of the source based on the maxima, allowing for reliable model results. We demonstrate the applicability of the normalized edge detection filters in defining the horizontal extent and depth using synthetic and actual aeromagnetic data.
基金The National Natural Science Foundation of China(No60503020)the National Basic Research Program of China (973Program) (No2002CB312000)+1 种基金the Natural Science Foundation of Jiangsu Province (NoBK2006094)the Science Research Foundation of China University of Mining and Technology
文摘To solve the problems that the exception handling code is hard to test and maintain and that it affects the robustness and reliability of software, a method for evaluating the exception handling of programs is presented. The exception propagation graph (EPG) that describes the large programs with exception handling constructs is proposed by simplifying the control flow graph and it is applied to a case to verify its validity. According to the EPG, the exception handling code that never executes is identified; the points that are the most critical to controlling exception propagation are found; and the irrational exception handling code is corrected. The constructing algorithm for the EPG is given; thus, this provides a basis for automatically constructing the EPG and automatically correcting the irrational exception handling code.
文摘A canine model of ischemic ventricular tachyarrhythmias was established in open-chest dogs subjected to programmed electrical stimulation (PES) for 5 ̄8 days after acute myocardial infarction. The electrophysiologic effects of sophoridine (Sop) and procainamide (PA) were observed in this canine model. With routine methods of PES, ventricular tachycardia (VT) and ventricular fibrilation (VF) could be reproducibly initiated in this model. Both drugs distinctly lengthened the QTc interval ( P <0.01) and the effective refractory period (ERP) in normal and ischemic ventricular myocardium ( P <0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P <0.05), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardium remarkably ( P <0.01). Both drugs effectively prevented the PES-induced VT or VF and ischemia-induced VF ( P <0.05). The results indicated that this canine model is a good and reliable one, sophoridine and procainamide may be effective in preventing the onset of reentrant ventricular tachyarrhythmias after myocardial ischemic damage.
文摘It is well known that there exists a tight connection between nonmonotonic reasoning and conditional implication. Many researchers have investigated it from various angles. Among th em, C.Boutilier and P.Lamarre have shown that some conditional implication may b e regarded as the homology of different nonmonotonic consequence relations. In t his paper, based on the plausibility space introduced by Friedman and Halpern, w e characterize the condition logic in which conditional implication is nonmonoto nic, and this result characterizes the conditional implication which may be rega rded as the corresponding object in Meta language for nonmonotonic inference rel ations.
文摘From the roots of Rhaponticum uniflorum a new triterpene was isolated together with ursolic acid(2), 3-oxo-19a-hydroxyurs-12-en-28-oic acid (3), pomolic acid (4), 2a,3a,19a-trihydroxyurs-12-en-28-oic acid (5), arctic acid (6), catechin (7) and b-sitosterol (8). The structure of the new compound was elucidated as 2a,3a,19a,25-tetrahydroxyurs-12-en-23,28-dioic acid (1) on the basis of spectral and chemical methods.
文摘The basic physics of unsteady Hele-Shaw flow at high Reynolds numbers is mainly studied by an experimental measurement. In order to confirm the Darcy′s law in Hele-Shaw cell, since there is an analogy between flow in cells and that in porous media, progressive water waves are utilized to build an unsteady flow in a Hele-Shaw cell, and which complex wave number is measured by a wave height gauge. Meanwhile, theoretical analyses are used to compare with experimental data. Result shows Darcy′s Law is not exactly correct for unsteady Hele-Shaw flows, and it is expected to conduct a modified Darcy′s Law.
基金The National Natural Science Foundation of China (No.50678036)
文摘The concept of the coherence function is adopted to find the wind pressure correlation of two points on domes of different rise-span ratios. The pressure measurements are made on the dome roof models by the wind tunnel test. The coherence functions for different separation distances at several directions of the domes from different wind directions are examined. The results show that there is a strong correlation for two adjacent points at low frequency, but not for non-adjacent points. The coherence of the wind pressure increases with the decrease in the separation distance. Moreover, the coherence of the wind pressure is in the strongest correlation on the along-wind direction at the same separation, but the lowest correlation is on the cross-wind direction. The detailed derivation of the proposed exponential coherence model of the wind pressure from experimental data is also discussed. It is found that the proposed exponential coherence model can be appropriate, especially, for small separations and the change in the directions on domes. Based on the quasi-steady theory, the relationship between the wind pressure and the wind velocity on the basis of the coherence model is also examined. The coherence observed between the wind pressure and the wind velocity is not adequately predicted by the quasi-steady theory.
文摘An ishemic ventricular tachyarrhythmias canine model was established in open-chest dogs subjected to programmed electrical stimulation (PES)for 5-8 days after acute myocardial infarction. The electrophysiologic effects of neferine (Nef) and procainamide (PA) were observed in this model. With routine methods of PES,ventricular tachycardia (VT)and ventricular fibrillation (VF) could be reproducibly initiated. Both drugs lengthened the QTc interval (P【0.01) and effective refractory period(ERP)of normal and ischemic ventricular myocardia (NERP and IERP) respectively (P【0.01), decreased the dispersion of ERP in ischemic myocardium and the dispersion of ERP in left ventricle (P【0.01), and increased the diastolic excitability threshold of normal and ischemic ventricular myocardia (P【0.01). The two compounds prevented the PES-induced VT or VF (Nef group P【0.01, PA group P【0.05) and ischemia-induced VF (P【0.05). The results indicated that neferine and procainamide may be effective in preventing the onset of reentrant ventricular tachyarrhythmias after myocardial ischemic damage in dogs.
文摘The reaction of C3H8+O(^3p)→C3HT+OH is investigated using ab initio calculation and dynamical methods. Electronic structure calculations for all stationary points are obtained using a dual-level strategy. The geometry optimization is performed using the unrestricted second-order Moller-Plesset perturbation method and the single-point energy is computed us- ing the coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations method. Results indicate that the main reaction channel is C3Hs+O(^3p)→i- C3HT+OH. Based upon the ab initio data, thermal rate constants are calculated using the variational transition state theory method with the temperature ranging from 298 K to 1000 K. These calculated rate constants are in better agreement with experiments than those reported in previous theoretical studies, and the branching ratios of the reaction are also calculated in the present work. Furthermore, the isotope effects of the title reaction are calculated and discussed. The present work reveals the reaction mechanism of hydrogenabstraction from propane involving reaction channel competitions is helpful for the understanding of propane combustion.
基金ACKNOWLEDGMENTS This work was supported by the NationM Nature Science Foundation of China (No.11104256) and the Open Project of State Key Laboratory Cultivation base for Nonmetal Composites and Functional Mate- rials (No.11zxfk19). We thank Dr. Shuang-lin Hu from the Chemistry Department of Uppsala University in Sweden for helpful suggestion. We would also thank the Hefei National Laboratory for Physical Sciences at the Microscale in University of Science and Technology of China for the computational facilities (Gaussian 09).
文摘The potential energy surfaces (PES) of unimolecular dissociation reactions for di-ethyl beryl- lium and di-t-butyl beryllium are investigated by B3LYP, CCSD(T), and G3B3 approaches. Possible reaction pathways through either the radical or transition state (TS) of the molecules are considered. The geometries, vibrational frequencies and relative energies for various sta- tionary points are determined. From the study of energetics, the TS pathways arising from concerted molecular eliminations are indicated to be the main dissociation pathways for both molecules. The PES differences of the dissociation reactions are investigated. The activation energies and rate constants will be helpful for investigating the predictive ability of the reaction in further theoretical and experimental research.
基金financial support from the National Natural Science Foundation of China under Grant No. 50879090the Key Program of Hydrodynamics of China under Grant No.9140A14030712JB11044
文摘In order to interpret the physical feature of Bessho form translating-pulsating source Green function, the phase function is extracted from the integral representation and stationary-phase analysis is carried out in this paper. The complex characteristics of the integral variable and segmentation of the integral intervals are discussed in m complex plane. In θ space, the interval [-π/2+φ,-π/2+φ-iε] is dominant in the near-field flow, and there is a one-to-one correspondence between the real intervals in m space and the unsteady wave patterns in far field. If 4τ>1(τ is the Brard number), there are three kinds of propagation wave patterns such as ring-fan wave pattern, fan wave pattern and inner V wave pattern, and if 0<4τ<1, a ring wave pattern, an outer V and inner V wave pattern are presented in far field. The ring-fan or ring wave pattern corresponds to the interval [-π+α,-π/2+φ] for integral terms about k2, and the fan or outer V wave pattern and inner V wave pattern correspond to [-π+α,-π/2) and(-π/2,-π/2+φ] respectively for terms about k1. Numerical result shows that it is beneficial to decompose the unsteady wave patterns under the condition of τ≠0 by converting the integral variable θ to m. In addition, the constant-phase curve equations are derived when the source is performing only pulsating or translating.
文摘To investigate the non-covalent interaction between cyclodextrins (CD) and lithium ion, a stoichiometry of α-CD, β-CD, heptakis(2,6-di-O-methyl)-β-CD (DM-β-CD), or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-β-CD) was mixed with lithium salt, respectively, and then incubated at room temperature for 10 min to reach the equilibrium. In posi- tive mode, the electrospray ionization mass spectrometry (ESI-MS) results demonstrated that lithium ion can conjugate to α-, β-, DM-β- or TM-β-CD and form 1:1 stoichiometric non-covalent complexes. The binding of the complexes was further confirmed by collision- induced dissociation. The dissociation constants Kdl of four complexes (Li+α-CD, Li+β- CD, Li+DM-β-CD, and Li+TM-β-CD) were determined by mass spectrometric titration. The results showed Kdl were 18.7, 26.7, 33.6, 30.5 μmol/L for the complexes of Li+ with α-CD, β-CD, DM-β-CD, and TM-β-CD, respectively. Kdl for the Li+ complexes of/3-CD is smaller than that of DM-β-CD due to its steric effect of the partial substituted -CH3. The Kdl for the Li+ complexes of DM-β-CD is nearly in agreement with that of TM-β-CD, indicating Li+ is more likely to locate in the small rim of DM-β-CD's hydrophobic cavity. The DFT results showed through electrostatic interaction, one Li+ can strongly conjugate to four neighboring oxygen atoms. For the (α-CD+Li)+ complex, one Li+ may also situate the small rim of α-CD's hydrophobic cavity to form a non-specific host-guest complex.
基金National Natural Science Foundation of China under Grant Nos.10574047 and 20490210
文摘On the basis of a generalized SSH model, an organic polymer ferromagnet theory is proposed at the finite temperature in the self-consistent mean field approximation, and the specific heat and charge density of the quasione-dimensional interehain coupling organic ferromagnets are presented. We find that an obvious feature is to present itself the round peak for the specific heat with the temperature. This indicates unambiguously the presence of the phase transition in the system. The transition temperature plays down with increasing of the interchain coupling t2 or decreasing of the electron repulsion u. The curves of charge density with the temperature debase monotonously. This result illustrates that the higher the temperature is, the more electrons are excited.
文摘The mechanisms and kinetics of the gas phase reactions that the hydrogen atom in formyl fluoride (FCHO) abstracted by OH in the presence of water, formic acid (FA), or sulfuric acid (SA) are theoretically investigated at the CCSD(T)/6-311++G(3df, 3pd)//MO6-2X/6- 311++G(3df, 3pd) level of theory. The calculated results show that the barriers of the transition states involving catalysts are lowered to -2.89, -6.25, and -7.76 kcal/mol from 3.64 kcal/mol with respect to the separate reactants, respectively, which reflects that those catalysts play an important role in reducing the barrier of the hydrogen abstraction reaction of FCHO with OH. Additionally, using conventional transition state theory with Eckart tun- neling correction, the kinetic data demonstrate that the entrance channel X…FCHO+OH (X=H2O, FA, or SA) is significantly more favorable than the pathway X…OH+FCHO. More- over, the rate constants of the reactions of FCHO with OH radical with H2O, FA, or SA introduced are computed to be smaller than that of the naked OH+FCHO reaction because the concentration of the formed X…FCHO or X…OH complex is quite low in the atmosphere.