Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin p...Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.展开更多
This paper proposes a robust fault detection and isolation (FDI) scheme for discrete time-delay system with disturbance. The FDI scheme can not only detect but also isolate the faults. The lifting method is exploited ...This paper proposes a robust fault detection and isolation (FDI) scheme for discrete time-delay system with disturbance. The FDI scheme can not only detect but also isolate the faults. The lifting method is exploited to transform the discrete time-delay system into the non-time-delay form. A generalized structured residual set is designed based on the unknown input observer (UIO). For each residual generator, one of the system input signals together with the corresponding actuator fault and the disturbance signals are treated as an unknown input term. The residual signals can not only be robust against the disturbance, but also be of the capacity to isolate the actuator faults. The proposed method has been verified by a numerical example.展开更多
The anti-synchronization between different chaotic/hyperchaotic systems with fully unknown parameters is considered in detail. Based on Lyapunov stability theory, the adaptive control schemes and parameter update rule...The anti-synchronization between different chaotic/hyperchaotic systems with fully unknown parameters is considered in detail. Based on Lyapunov stability theory, the adaptive control schemes and parameter update rules are designed in this paper. Two numerical examples show the effectiveness and feasibility of the proposed method.展开更多
The properties of neutron stars are studied in a relativistic mean-field model with SU(2) chiral symmetry spontaneous breaking being considered. The calculation results indicate that the effects of the chiral symmetry...The properties of neutron stars are studied in a relativistic mean-field model with SU(2) chiral symmetry spontaneous breaking being considered. The calculation results indicate that the effects of the chiral symmetry spontaneous breaking are not negligible.展开更多
In this paper, we research on the Shaanxi urbanization and agricultural modernization coordinated development pattern based on the game theory. At present, the industrialization and the urbanization, agricultural mode...In this paper, we research on the Shaanxi urbanization and agricultural modernization coordinated development pattern based on the game theory. At present, the industrialization and the urbanization, agricultural modernization in our country obviously lags behind, which hindered the synchronous development of them. Therefore, with the internal relations between the empirical researches, we explore influence of industrialization and urbanization of agricultural modernization and path, to promote three synchronous developments which have important practical significance. Based on vector autoregressive model and game thinking, at the same time, we analysis the influence degree of the industrialization and urbanization of agricultural modernization and path in order to provide experience for the synchronous development of reference.展开更多
The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfur...The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfurization process has been studied using the density functional theory methods. According to the calculation results, the desulfurization of the thiol group occurs via a three-steps mechanism： the abstraction of hydrogen atom on the thiol group with the radical initiator VA-044 （2,2＇-azobis[2-（2-imidazolin-2-yl）propane]dihydrochloride）, the removal of S atom under the reductant TCEP （tris（2-carboxyethyl）phosphine）, and the formation of RH molecule （with the regeneration of RS radical）. The second step （desulfurization step） is the rate-determining step, and the adduct t-BuSH facilitates the desulfurization of cysteine via benefiting the formation of the precursor of the desulfurization step.展开更多
In this paper,a phenomenological continuum theory of surface piezoelectricity accounting for the linear superficial interplay between electricity and elasticity is formulated primarily for elastic dielectric materials...In this paper,a phenomenological continuum theory of surface piezoelectricity accounting for the linear superficial interplay between electricity and elasticity is formulated primarily for elastic dielectric materials.This theory is inspired by the physical idea that once completely relaxed,an insulating free dielectric surface will sustain a nontrivial spontaneous surface polarization in the normal direction together with a tangential self-equilibrated residual surface stress field.Under external loadings,the surface Helmholtz free energy density is identified as the characteristic function of such surfaces,with the in-plane strain tensor of surface and the surface free charge density as the independent state variables.New boundary conditions governing the surface piezoelectricity are derived through the variational method.The resulting concepts of charge-dependent surface stress and deformationdependent surface electric field reflect the linear electromechanical coupling behavior of nanodielectric surfaces.As an illustrative example,an infinite radially polarizable piezoelectric nanotube with both inner and outer surfaces grounded is investigated.The novel phenomenon of possible surface-induced polarity inversion is predicted for thin enough nanotubes.展开更多
文摘Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.
基金Supported by National Natural Science Foundation of China (No.60574081)
文摘This paper proposes a robust fault detection and isolation (FDI) scheme for discrete time-delay system with disturbance. The FDI scheme can not only detect but also isolate the faults. The lifting method is exploited to transform the discrete time-delay system into the non-time-delay form. A generalized structured residual set is designed based on the unknown input observer (UIO). For each residual generator, one of the system input signals together with the corresponding actuator fault and the disturbance signals are treated as an unknown input term. The residual signals can not only be robust against the disturbance, but also be of the capacity to isolate the actuator faults. The proposed method has been verified by a numerical example.
基金Supported by National Natural Science Foundation of China(No.60874113)
文摘The anti-synchronization between different chaotic/hyperchaotic systems with fully unknown parameters is considered in detail. Based on Lyapunov stability theory, the adaptive control schemes and parameter update rules are designed in this paper. Two numerical examples show the effectiveness and feasibility of the proposed method.
文摘The properties of neutron stars are studied in a relativistic mean-field model with SU(2) chiral symmetry spontaneous breaking being considered. The calculation results indicate that the effects of the chiral symmetry spontaneous breaking are not negligible.
文摘In this paper, we research on the Shaanxi urbanization and agricultural modernization coordinated development pattern based on the game theory. At present, the industrialization and the urbanization, agricultural modernization in our country obviously lags behind, which hindered the synchronous development of them. Therefore, with the internal relations between the empirical researches, we explore influence of industrialization and urbanization of agricultural modernization and path, to promote three synchronous developments which have important practical significance. Based on vector autoregressive model and game thinking, at the same time, we analysis the influence degree of the industrialization and urbanization of agricultural modernization and path in order to provide experience for the synchronous development of reference.
基金This work was supported by the National Natural Science Foundation of China （No.21202006）, the Fundamental Research Funds for the Central Universities of Ministry of Education of China （No.FRF-TP- 14-015A2）, the Natural Science Foundation of Anhui Province （No.1308085QB38）, and the Supercomputer Centre of Shanghai.
文摘The free-radical-based selective desulfurization of cysteine residue is an efficient protocol to achieve ligations at alanine sites in the synthesis of polypeptide and proteins. In this work, the mechanism of desulfurization process has been studied using the density functional theory methods. According to the calculation results, the desulfurization of the thiol group occurs via a three-steps mechanism： the abstraction of hydrogen atom on the thiol group with the radical initiator VA-044 （2,2＇-azobis[2-（2-imidazolin-2-yl）propane]dihydrochloride）, the removal of S atom under the reductant TCEP （tris（2-carboxyethyl）phosphine）, and the formation of RH molecule （with the regeneration of RS radical）. The second step （desulfurization step） is the rate-determining step, and the adduct t-BuSH facilitates the desulfurization of cysteine via benefiting the formation of the precursor of the desulfurization step.
基金supports from the National Natural Science Foundation of China(Grant Nos. 10772093,10972121,and 10732050)the National Basic Research Program of China(Grant Nos. 2007CB936803 and 2010CB-631005)
文摘In this paper,a phenomenological continuum theory of surface piezoelectricity accounting for the linear superficial interplay between electricity and elasticity is formulated primarily for elastic dielectric materials.This theory is inspired by the physical idea that once completely relaxed,an insulating free dielectric surface will sustain a nontrivial spontaneous surface polarization in the normal direction together with a tangential self-equilibrated residual surface stress field.Under external loadings,the surface Helmholtz free energy density is identified as the characteristic function of such surfaces,with the in-plane strain tensor of surface and the surface free charge density as the independent state variables.New boundary conditions governing the surface piezoelectricity are derived through the variational method.The resulting concepts of charge-dependent surface stress and deformationdependent surface electric field reflect the linear electromechanical coupling behavior of nanodielectric surfaces.As an illustrative example,an infinite radially polarizable piezoelectric nanotube with both inner and outer surfaces grounded is investigated.The novel phenomenon of possible surface-induced polarity inversion is predicted for thin enough nanotubes.
