Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1∏ of 7LiH

The reasonable dissociation limit of the second excited singlet state B¹∏ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹\Pi state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹∏ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.     

量子数字签名研究进展

量子数字签名是量子理论与经典数字签名的结合,其目的是利用量子效应达到无条件安全的信息交互。介绍了目前提出的几种量子数字签名协议,详细分析了这几种协议的优缺点和效率,提出了量子数字签名协议设计的具体要求,并展望了此领域今后的发展方向。     

The evolution of catalytic function

It is very likely that the main driving force of enzyme evolution is the requirement to improve catalytic and regulatory efficiency which results from the intrinsic performance as well as from the spatial and functional organization of enzymes in living cells.Kinetic co-operativity may occur in simple monomeric proteins if they display “slow” conformational transitions, at the cost of catalytic efficiency. Oligomeric enzymes on the other hand can be both efficient and co-operative. We speculate that the main reason for the emergence of co-operative oligomeric enzymes is the need for catalysts that are both cooperative and efficient. As it is not useful for an enzyme to respond to a change of substrate concentration in a complex kinetic way, the emergence of symmetry has its probable origin in a requirement for “functional simplicity”.In a living cell, enzyme are associated with other macromolecules and membranes. The fine tuning of their activity may also be reached through mutations of the microenvironment. Our hypothesis is that these mutations are related to the vectorial transport of molecules, to achieve the hysteresis loops of enzyme reactions generated by the coupling of reaction and diffusion, through the co-operativity brought about by electric interactions between a charged substrate and a membrane, and last but not least, through oscillations. As the physical origins of these effects are very simple and do not require complex molecular devices, it is very likely that the functional advantage generated by the spatial and functional organization of enzyme molecules within the cell have appeared in prebiotic catalysis or very early during the primeval stages of biological evolution.We shall began this paper by presenting the nature of the probable earliest catalysts in the RNA world.     

A detailed study of Mathieu-Gauss beams propagation through an apertured ABCD optical system

Using Collins formula and the expansion of Mathieu beams in terms of Bessel beams we derive the exact propagation equations of Mathieu-Gauss beams through an apertured paraxial ABCD optical system. A comparison between the exact propagation equations and the approximated ones, which are derived by expanding the circ function into a finite sum of Gaussian functions, is presented. The propagation characteristics of zeroth-order Mathieu-Gauss beams in (y-z) and (x-z) planes are analyzed with detailed numerical calculations. It is found that the profile of the propagated Mathieu-Gauss beam is similar to that of Bessel-Gauss beam. Furthermore, the focalization of the Mathieu-Gauss beams through a thin lens is illustrated and analyzed with numerical results.     

Interaction function of coupled bursting neurons

The interaction functions of electrically coupled Hindmarsh–Rose(HR) neurons for different firing patterns are investigated in this paper.By applying the phase reduction technique,the phase response curve(PRC) of the spiking neuron and burst phase response curve(BPRC) of the bursting neuron are derived.Then the interaction function of two coupled neurons can be calculated numerically according to the PRC(or BPRC) and the voltage time course of the neurons.Results show that the BPRC is more and more complicated with the increase of the spike number within a burst,and the curve of the interaction function oscillates more and more frequently with it.However,two certain things are unchanged:Φ = 0,which corresponds to the in-phase synchronization state,is always the stable equilibrium,while the anti-phase synchronization state with Φ = 0.5 is an unstable equilibrium.     

Spatial Chaos of Bose-Einstein Condensates in a Cigar-Shaped Trap

The spatial chaos of Bose-Einstein condensates in a cigar-shaped trap is studied. For a system with a steady current, we construct the general solution of the 1st-order equation. From the boundedness condition of the general solution, we obtain the Melnikov function predicting the onset of chaos. The unpredictability of the system's distribution of atom density is also theoretically analyzed. For a 23Na system meeting the perturbation condition, numerical simulations show the existence of chaos, which is in accordance with our analytical results. Numerical simulations of a 87 Rb system dissatisfying the perturbation condition also demonstrate that there exists chaos in the system. The case without a current is also investigated.     

薄油层SAGD开发蒸汽腔发育和生产指标预测

通过分析现场生产数据和数值模拟结果,将薄层稠油油藏蒸汽辅助重力驱油(SAGD)生产中蒸汽腔发育分为横向扩展和向下运移两个过程,并进行简化处理预测SAGD生产指标.联合质量守恒方程、能量守恒方程和周围地层散热模型得到一个描述蒸汽腔发育的综合表达式,该方程属于典型的第二类Volterra积分函数.通过拉普拉斯变换对Volterra积分函数进行半解析求解,最终得到不同时刻蒸汽腔发育状态.为验证模型的正确性,将模型的计算结果与CMG Stars的计算结果对比,整体误差小于5%.新模型可以方便简单地预测SAGD生产中蒸汽腔发育过程和生产动态指标,从而确定SAGD生产的极限油藏参数和合理的注采参数.     

Study on the imaging characteristics of far-field superlens

The optical transfer function of the far-field superlens imaging system is established in this thesis to make it easy to describe the corresponding relation between the far-field angular spectrum and the near-field object superresolution information. We utilized the established optical transfer function to make detailed research on the imaging characteristics of the far-field superresolution, also reconstruct the near-field nano-information through the far-field angular spectrum, which proves that the resolution of the far-field superlens with structure coupled with metal grating can reach 50 nm, and provides a helpful reference for the study of the new optical microscope imaging of superresolution.     

Contact position and width effect of graphene electrode on the electronic transport properties of dehydrobenzoannulenne molecule under bias

By applying nonequilibrium Green?s function formalism in combination with density functional theory, we have investigated the electronic transport properties of dehydrobenzoannulenne molecule attached to different positions of the zigzag graphene nanoribbons (ZGNRs) electrode. The different contact positions are found to drastically turn the transport properties of these systems. The negative differential resistance (NDR) effect can be found when the ZGNRs electrodes are mirror symmetry under the xz midplane, and the mechanism of NDR has been explained. Moreover, parity limitation tunneling effect can be found in a certain symmetry two-probe system and it can completely destroy electron tunneling process. The present findings might be useful for the application of ZGNRs-based molecular devices.