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
In N = 2 super Yang-Mills theory, the Matone's relation relates instanton corrections of the prepotential to instanton corrections of scMar field condensation (Trφ2). This relation has been proved to hold for Omeg...In N = 2 super Yang-Mills theory, the Matone's relation relates instanton corrections of the prepotential to instanton corrections of scMar field condensation (Trφ2). This relation has been proved to hold for Omega deformed theories too, using localization method. In this paper, we first give a case study supporting the relation, which does not rely on the localization technique. Especially, we show that the magnetic expansion also satisfies a relation of Matone's type. Then we discuss implication of the relation for proposed Nekrasov-Shatashvili scheme. the spectrum of periodic Toda chain, in the context of recentlyproposed Nekrasov-Shatashvili scheme.展开更多
The octupole deformations and other ground state properties of even-even Rn, Th and U isotopes are investigated systematically within the framework of the reflection asymmetric relativistic mean field (RAS-RMF) mode...The octupole deformations and other ground state properties of even-even Rn, Th and U isotopes are investigated systematically within the framework of the reflection asymmetric relativistic mean field (RAS-RMF) model. The calculation results reproduce the binding energies and the quadrupole deformations well. The calculation results indicate these nuclei at ground states evolve from neaxly-spherical (N = 130) shape to quadrupole deformation shape with the increase of the neutron number. It is also found that among the Rn isotopes, only^222,224 Rn axe oetupole deformed and the octupole deformations for them are small. However, more nuclei (N ≌ 134 148) in Th and U isotopes are octupole deformed and the octupole deformations for some of them are significant (|β3|- 0.1 or even larger).展开更多
Using the results of aftershock relocation, inversion on seismic waves and InSAR results, and surface rupture displacements obtained by geological survey after the earthquake, this paper constructs a fault model of th...Using the results of aftershock relocation, inversion on seismic waves and InSAR results, and surface rupture displacements obtained by geological survey after the earthquake, this paper constructs a fault model of the Yushu Ms7. 1 earthquake. Based on rectangular dislocation theory in an elastic-viscoelastic layered medium, we have simulated the co- seismic deformation and gravity change with gravitational effect considered. The pictures show that the absolute gravity measuring point is beside the extremum of coseismic gravity change, and the numerical value reaches 25.02 x 10-Sm. s-2. After a discussion about the gravity changes before the earthquake and the coherence consistency between two FG-5 absolute gravimeters, we think that the measured value 27.2 × 10^-8 m· s^-2 at Yushu station is coseismic gravity change. It's coincident with the simulation results based on dislocation theory. Therefore it is a good tool to test the near-field changes found by dislocation theory.展开更多
Softening behavior of lath martensitic steels is related to the coarsening of laths and dislocation evolution during cyclic deformation.Involving the physical mechanism,we developed a dislocation-based model to study ...Softening behavior of lath martensitic steels is related to the coarsening of laths and dislocation evolution during cyclic deformation.Involving the physical mechanism,we developed a dislocation-based model to study the cyclic plastic response for lath martensitic steels.For a block,we proposed an interfacial dislocation evolution model to physically present the interaction between mobile dislocations in the block and interfacial dislocations by considering the coarsening mechanism of the laths.Moreover,the evolution behavior of backstress caused by dislocation pile up at the block boundary has been considered.Then,a hierarchical model based on the elastic-viscoplastic self-consistent(EVPSC)theory is developed,which can realize the scale transition among representative volume element(RVE),prior austenite grains(PAGs)and blocks.According to the proposed model,the effective mechanical responses including the cyclic hysteretic loop and peak stress at different cycles for lath martensitic steel have been theoretically predicted and investigated.展开更多
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Supported by the Natural Science Foundation of China under Grant No.11031005
文摘In N = 2 super Yang-Mills theory, the Matone's relation relates instanton corrections of the prepotential to instanton corrections of scMar field condensation (Trφ2). This relation has been proved to hold for Omega deformed theories too, using localization method. In this paper, we first give a case study supporting the relation, which does not rely on the localization technique. Especially, we show that the magnetic expansion also satisfies a relation of Matone's type. Then we discuss implication of the relation for proposed Nekrasov-Shatashvili scheme. the spectrum of periodic Toda chain, in the context of recentlyproposed Nekrasov-Shatashvili scheme.
基金Supported by National Natural Science Foundation of China under Grant Nos.10975100, 10979024, 10705014, and 10811130562The Knowledge Innovation Project of the Chinese Academy of Sciences under Grant No.KJCX3-SYW-No2Major State Basic Research Development Program under Grant No.2007CB815000
文摘The octupole deformations and other ground state properties of even-even Rn, Th and U isotopes are investigated systematically within the framework of the reflection asymmetric relativistic mean field (RAS-RMF) model. The calculation results reproduce the binding energies and the quadrupole deformations well. The calculation results indicate these nuclei at ground states evolve from neaxly-spherical (N = 130) shape to quadrupole deformation shape with the increase of the neutron number. It is also found that among the Rn isotopes, only^222,224 Rn axe oetupole deformed and the octupole deformations for them are small. However, more nuclei (N ≌ 134 148) in Th and U isotopes are octupole deformed and the octupole deformations for some of them are significant (|β3|- 0.1 or even larger).
基金funded by the National Natural Science Foundation of China(41104049)the Earthquake Situation Tracking,CEA(2012020207)Scientific Investigation of Yushu M S 7.1 Earthquake,CEA(2060302)
文摘Using the results of aftershock relocation, inversion on seismic waves and InSAR results, and surface rupture displacements obtained by geological survey after the earthquake, this paper constructs a fault model of the Yushu Ms7. 1 earthquake. Based on rectangular dislocation theory in an elastic-viscoelastic layered medium, we have simulated the co- seismic deformation and gravity change with gravitational effect considered. The pictures show that the absolute gravity measuring point is beside the extremum of coseismic gravity change, and the numerical value reaches 25.02 x 10-Sm. s-2. After a discussion about the gravity changes before the earthquake and the coherence consistency between two FG-5 absolute gravimeters, we think that the measured value 27.2 × 10^-8 m· s^-2 at Yushu station is coseismic gravity change. It's coincident with the simulation results based on dislocation theory. Therefore it is a good tool to test the near-field changes found by dislocation theory.
基金supported by the National Natural Science Foundation of China(Grant Nos.11988102,12002005,11632001,11521202)the Science Challenge Project(Grant No.TZ2018001).
文摘Softening behavior of lath martensitic steels is related to the coarsening of laths and dislocation evolution during cyclic deformation.Involving the physical mechanism,we developed a dislocation-based model to study the cyclic plastic response for lath martensitic steels.For a block,we proposed an interfacial dislocation evolution model to physically present the interaction between mobile dislocations in the block and interfacial dislocations by considering the coarsening mechanism of the laths.Moreover,the evolution behavior of backstress caused by dislocation pile up at the block boundary has been considered.Then,a hierarchical model based on the elastic-viscoplastic self-consistent(EVPSC)theory is developed,which can realize the scale transition among representative volume element(RVE),prior austenite grains(PAGs)and blocks.According to the proposed model,the effective mechanical responses including the cyclic hysteretic loop and peak stress at different cycles for lath martensitic steel have been theoretically predicted and investigated.