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Adopting ligand occupation strategy and the principle of molecular self-assembly, a mononuclear cobalt (III) complex [CoIII(DIEN)(N3)3] (1, DIEN = diethylenetriamine) was synthesized by solution method using diethylenetriamine as the organic ligand and Co3+ as the central metal ion at room temperature. Single crystal of complex 1 was obtained. The structural characterization and electronic structure analysis were carried out through X-ray single crystal diffraction, elemental analysis, and quantum chemical calculations. Single crystal X-ray diffraction analysis reveals that complex 1 is triclinic, space group of P1 with a =0. 825 3(2) nm, b =0. 892 0(3) nm, c = 0. 898 7(3) nm, α = 106. 497(4)°, β = 90. 281(4)°, γ = 113. 861(4)°, V = 0. 574 7(3) nm³. The central ion Co(III) has an elongated octahedral configuration. Each complex is composed of Co3+ cation, three azide anions and one diethylenetriamine ligand. A disordered azide anion has a site occupancy of 50%, and 1D chain-like supermolecular was formed by N-H...N hydrogen bond and π...π packing interations. In addition, based on crystal structure of complex 1 determined by X-ray crystallographic analysis, the full geometry optimized and frequency calculations have been performed by density functional theory. The single-point energy, atomic charges and frontier molecular orbital were analyzed. The theoretical calculation results indicate that the complex configuration is stable and consistent with the experimental results. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Technology Economics is the property of Chinese Society of Technology Economics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

As a possible countermeasure to the lack in algorithms for solving maximum regularization satisfiability problems as well as inadequate accuracy of intelligent optimization algorithms for solving maximum satisfiability problems, a discrete chaotic quantum based bat algorithm based on the bat algorithm (BA) was proposed herein. This algorithm was discretized by conversion of continuous values to discrete binary codes. By applying quantum theory, introducing quantum bit encoding and heuristic quantum mutation, the mutation is achieved by changing the probability amplitude of non optimal individuals through quantum rotation gates, solving the problems of precocity and slow convergence speed. In position update, chaotic mapping is used to replace fixed parameters, which enhances flexibility and diversity, and improves global optimization ability and solving efficiency. The experimental results show that the proposed algorithm has much higher accuracy than traditional heuristic algorithms in generating different scale examples in the stochastic regularization satisfiability problem instance generation model. At the same time, compared with the award-winning solver, it also has a certain level of competitiveness, verifying the effectiveness of the algorithm. [ABSTRACT FROM AUTHOR]

The density function theory (DFT) and solvation model are combined with the chemical engineering process analysis and synthesis course in this article, and separation process simulation experiments are designed to study the extractive distillation of acetonitrile and water. The targeted ionic liquid (IL) is determined according to the enhancement of relative volatility by the conductor-like screening model-segment activity coefficient (COSMO-SAC) solvation model. The microscopic mechanisms of IL-improved separation performance are studied using DFT calculation and molecular surface charge density curves, and the interactions among acetonitrile, water, and IL are analyzed using sigma profiles. The extractive distillation process is simulated and optimized by the integrated platform of Aspen Plus and MATLAB using the screened IL. These comprehensive simulation experiments involve the frontier contents of physical chemistry, chemical engineering thermodynamics, chemical engineering principles, and chemical engineering tech-economics and management, and combine frontier theories of the discipline and chemical engineering application. Thus, the fundamental knowledge of students is strengthened. The research interests of the discipline frontier of the students are inspired, and the ideas for the improvement and innovation of major course is provided to cultivate interdisciplinary talents in chemical engineering. [ABSTRACT FROM AUTHOR]

A novel CaCO3 scale inhibitor IK-CD) was successfully prepared by amine modification of kaolinite and loading carboxymethyl cyclodextrin onto the surface of kaolinite. The scale inhibition effect of IK-CD was deeply analyzed by Ca2e titration experiment scale inhibition experiment molecular dynamics simulation and quantum chemistry calculation. The results show that IK-CD can decrease the precipitation rate and delay the occurrence of CaCO3 precipitation. Its scale inhibition efficiency is up to 90 which is 9.3 higher than that of carboxymethyl cyclodextrin. Molecular dynamics simulations show that the main adsorption surface of amine modified kaolinite is (001) surface which can attract calcium carbonate crystal nucleus. The nucleation process of Ca2e and carbonate attached onto the active site of calcium carbonate crystal nucleus caused lattice distortion inhibited the aggregation process of calcium carbonate and achieved scale inhibition. [ABSTRACT FROM AUTHOR]

Obfuscation is a new form of encryption method which ensures the security of communication by encrypting functionality. Derived from classical obfuscation, quantum obfuscation utilizes qubits to protect circuit information by encrypting the functionality of circuits or functions. In terms of obfuscating specific functions, researches on quantum nonlinear obfuscation theory are still at the infant stage. This paper combines quantum nonlinear function and its obfuscation theory to initiate a clear definition of quantum power function. According to quantum teleportation theory and the functionality of quantum nonlinear function to be obfuscated, this paper proposes quantum obfuscation method of quantum nonlinear function, designs specific circuits of quantum obfuscator and quantum interpreter, and proves the obfuscatability of quantum nonlinear function under random oracle model. This paper also constructs a homomorphic encryption scheme based on quantum nonlinear function obfuscation which is proved to satisfy indistinguishability security. [ABSTRACT FROM AUTHOR]

Modern universities organized mainly on the basis of academic disciplines face significant challenges in fostering both learners' knowledge integration and their abilities to solve wicked problems. Carrying out Transdisciplinarity (TD) research and promoting TD education, therefore, are urgently needed. To bridge the gap, this study examines Basarab Nicolescu's TD thoughts and discusses their significance in TD education at universities. Three findings were revealed. Firstly, Nicolescu presents his unique TD thoughts from an ontological standpoint. Secondly, being inspired by quantum physics and Stéphane Lupasco's Logic of the Included Middle, Nicolescu proposes his ternary partition "Subject, Object, Interaction term/Hidden Third" and discusses TD complexity axiom of the interconnection and interdependence among levels of Reality. Thirdly, Nicolescu provides advices regarding TD education in the universities, including the inculcation of TD knowledge. This study ends with three suggestions: 1) the discipline-based education at modern universities should be reexamined; 2) a special light should be shed on the isomorphic relation among thought, the history of ideas and disciplines; and 3) in the light of Nicolescu's TD thoughts, the cross-domain or TD curricula offered at universities should be critically scrutinized. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Poyang Lake is the property of Journal of Poyang Lake Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Hebei University of Science & Technology is the property of Hebei University of Science & Technology, Journal of Hebei University of Science & Technology and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Er3+/Yb3+ double doped Gd2O3 down-conversion luminescent materials were prepared by sol-gel method and the doping ratio of Yb3+ was adjusted according to the doping mole percentage n(Gd3+)∶n(Er3+)∶n(Yb3+)=100∶2∶x(x=0, 3, 6, 9). The effects of Er3+/Yb3+ double doping on the crystal structure, micro morphology, luminescence properties and quantum transfer efficiency of Gd2O3 luminescent materials were studied by XRD, SEM, fluorescence spectra and fluorescence attenuation. The results showed that the doping of Er3+/Yb3+ didn't change the crystal structure of Gd2O3, but caused a high angle shift of the characteristic diffraction peak of the sample. The grain size of all samples were about 65~85 nm, which belonged to nano materials. With the increase of Yb3+ doping, the diffraction peak intensity of the sample in the visible region and near-infrared region first increased and then decreased, and the diffraction peak intensity of Gd2O3 luminescent material with 2Er:3Yb doping ratio reached the maximum. With the increase of Yb3+ doping, the sample gradually shifted from yellow green light region to blue light region. The color transformation of Gd2O3 luminescent material could be realized by adjusting the doping ratio of Er3+/Yb3+. With the increase of Yb3+ doping, the average life of the sample decreased gradually, and the energy transfer efficiency and quantum efficiency increased gradually. The energy transfer efficiency and quantum efficiency of Gd2O3:2Er/9Yb were 77.80% and 177.80% respectively, which had high energy transfer efficiency and quantum efficiency. [ABSTRACT FROM AUTHOR]

Copyright of Control Theory & Applications / Kongzhi Lilun Yu Yinyong is the property of Editorial Department of Control Theory & Applications and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

The multi-scale quantum harmonic oscillator optimization algorithm(MQHOA)is a natural calculation algorithm based on quantum physics proposed in recent years. Aiming at the problem that the algorithm fails to make full use of the historical information in the iteration, this paper proposes a historical information-driven multi-scale quantum harmonic oscillator optimization algorithm(HI-MQHOA). In the two-step iterative process, HI-MQHOA introduces historical data as a driver to form the parameters of the next generation individual distribution and dynamically adjust the scale of the algorithm. The next generation individual distribution parameters can effectively guide the development and exploration of the algorithm, and dynamic scaling can avoid premature stagnation. Verified by several classical test functions, the algorithm is superior to MQHOA, improved MQHOA and other natural computing algorithms in solution quality, accuracy and scalability. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban) is the property of Zhongguo Xue shu qi Kan (Guang Pan Ban) Dian zi Za zhi She and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

The traditional deterministic inversion algorithm relies heavily on the initial model, which is easy to fall into the local minimum and leads to the final inversion results seriously deviate from the real model. As a relatively new stochastic inversion algorithm, particle swarm optimization (PSO) algorithm has a strong ability to jump out of local minimum. However, there are still some problems such as premature convergence and slow convergence speed, which limit the development of algorithm for 2- or 3-dimensional electromagnetic inversion. In view of the above problems, quantum-behaved particle swarm optimization was proposed to replace the traditional particle swarm optimization, and the law of quant um motion in the potential well was introduced into the particle swarm optimization algorithm, so that the particles could appear in any position with probability distribution in the potential well, which could effectively overcome the premature convergence problem caused by the aggregation of population. In addition, the quasi-2D inversion algorithm was used to replace the traditional 2-dimensional inversion algorithm. As the parameter dimension of inversion model decreases, the number of local minima was greatly reduced, which significantly improves the convergence speed of particle swarm optimization. However, if the traditional regularization process is still used in the quasi-2D inversion of particle swarm optimization, the optimization of regularization parameters will waste a lot of computing resources. Combining with the important position of global optimal particles at each measuring point in quantum-behaved particle swarm optimization in the evolution of particle swarm, the ex-Trimmed method was introduced to realize fast lateral constraint inversion by parameter smoothing constraint of global optimal particle model between adjacent points. Finally, the quasi-2D inversion technique based on quantum-behaved particle swarm optimization algorithm was applied to the simulation data of airborne transient electromagnetic method with noise, and the final inversion results were in good agreement with the forward model. [ABSTRACT FROM AUTHOR]

Aiming at the erosion operator for the mathematical morphological filter（ MMF）,the quantum-inspired weighting structuring element（ QWSE） is proposed based on the quantum theory to extract fault information of mechanical vibration signal.Firstly,after analyzing the system with multiple quantum bits,a method which is employed to map the quantum space to the real number space is presented and the calculation formula of the QWSE is obtained. Then in order to compute all the parameters of the QWSE,the stochastic characteristics of mechanical vibration signal is utilized to acquire the quantum-inspired weighting while the local feature of signal is utilized to generate the dynamic height of the QWSE. Finally,the QWSE is appied to analyze the running status of bearing. The results indicate that QWSE can extract the fault period correctly.

Based on quantum theory, this paper proposed an improved wolf pack optimization algorithm for the comprehensive optimization of sparse linear arrays with multiple constraints. The new algorithm greatly improved the global optimization ability through the special coding of quantum bits, stagnation detection and selective mutation. It gave the flow chart of the improved wolf swarm algorithm. Given the array aperture and the number of elements, the algorithm could simulate the peak side-lobe level( PSLL) of sparse linear arrays with arbitrary minimum array spacing constraints. By solving the space transformation, it effectively avoided the infeasible solution in the process of updating wolf group position, reduced the judgment steps, and improved the optimization efficiency. The simulation results show that the method is efficient and stable, and has good popularization value. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban) is the property of Zhongguo Xue shu qi Kan (Guang Pan Ban) Dian zi Za zhi She and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Harbin Institute of Technology. Social Sciences Edition / Haerbin Gongye Daxue Xuebao. Shehui Kexue Ban is the property of Harbin Institute of Technology and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Aiming at the disadvantage that conventional structuring element for the mathematical morphological can’t adjust its height adaptively,the quantum theory is employed to propose compound quantum-inspired structuring element for erosion（ CQSEE）,which is used for extracting fault information in vibration signal from mechanical transmission system. Since CQSEE utilizes quantum theory to depict noise and fault information,it maturely considers different characteristics of noise and fault information during computational process,which realizes the goal of adjusting height of structuring element dynamically. Then CQSEE is applied to analyze the fault signal of rolling element bearing. The result reveals that CQSSE improves the morphological ability of erosion operator.

Copyright of Control Theory & Applications / Kongzhi Lilun Yu Yinyong is the property of Editorial Department of Control Theory & Applications and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

For the nonlinearity and unstability of planetary gearbox vibration,as well as the weak fault feature during its operation,the quantum theory is introduced into calculation of information entropy,and a new feature extraction method-linear quantum information entropy( LQE) is proposed. The basic concepts of quantum theory and the linear quantum bit expression of vibration signals are introduced,and a multi-qubit system for vibration signals is established. Then a linear quantum information entropy algorithm is proposed based on the expression of multi-qubit signals. A planetary gearbox fault simulation test is performed,and the linear quantum information entropy of five state vibration signals collected by the test is solved. The calculated result of linear quantum information entropy is compared with the calculated results of time-frequency entropy( TFE),permutation entropy( PE) and sample entropy( SE). The result indicates that the linear quantum information entropy can be used effectively to extract the operating characteristics of planetary gearboxes. [ABSTRACT FROM AUTHOR]

Copyright of Control Theory & Applications / Kongzhi Lilun Yu Yinyong is the property of Editorial Department of Control Theory & Applications and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Control Theory & Applications / Kongzhi Lilun Yu Yinyong is the property of Editorial Department of Control Theory & Applications and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Control Theory & Applications / Kongzhi Lilun Yu Yinyong is the property of Editorial Department of Control Theory & Applications and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Orbital angular momentum (0AM) as a carrier of quantum information, can be applied to the measurement device-independent quantum key distribution protocols (MDI-QKD), to eliminate the basis-dependent flaw. Decoy state used in quantum key distribution can eliminate photon splitting attack when the protocol uses weak coherent source. In this paper, an 0AM-MDI-QKD protocol was proposed, which could avoid the basis-dependent flaw, and increased the key generation rate. The key generation of the decoy-state OAM-MDI-QKD scheme using infinite decoy state and two decoy state was deduced. The results show that the key rate of the proposed OAM-MDI-QKD protocol is higher than that using polarized state. [ABSTRACT FROM AUTHOR]

The approximation ability of neural networks plays an important role to the result when one uses neural networks to resolve problems. Unfortunately there is no ideal way to construct proper networks with strong approximation ability. A novel construction approach based on the multi-qubits controller-not gates is proposed for neural networks model in this paper. The proposed model consists of three layers where the hidden nodes are the quantum neurons and the output nodes are the common neurons. The quantum neuron consists of the quantum rotation gates and the multi-qubits controlled-not gates. The overall memory of input sequences is captured from information feedback of target qubit from output to input in the multi-qubits controlled-not gate. The output of quantum neuron is obtained from the controlled relationship of the multi-qubits controlled-not gate. The L-M learning algorithms are designed in detail based on the basic principles of quantum computation. The features of input sequences can be effectively obtained in two ways of breadth and depth. The experimental results of solitaire forecast show that, when the number of input nodes is close to the length of sequences, the training set recognition rate of the proposed model increases about 8% than the common neural networks which reveals the effectiveness of the quantum computation for enhancing the approximation capability of the common neural networks. [ABSTRACT FROM AUTHOR]

With the development if quantum communication, quantum secure direct communication has become a very important branch of quantum communication. But the current experiment equipment is difficult to meet the quantum communication experiment, which leads to correctness and safety of the communication protocol cannot be verified. In order to solve this problem, this paper proposed a protocol simulation algorithm. In Microsoft Visual C++ 6.0 platform using C ++ language to write the simulation program of quantum secure direct communication protocol, finally achieved effective and safe communication between sender and receiver. Simulation result reflects the high efficiency and absolute security features of quantum communication, in addition, consistent with the theoretical results further verify the correctness of the proposed agreement, also proves the feasibility of quantum computing simulation with computers. [ABSTRACT FROM AUTHOR]

A quantum cloning machine for generai pure states of in an n dimensionai quantum system is proposed and discussed. First, a necessary and sufficient condition fora pure state to be cloned accurateiy is given. Second, the three entangiement indexes Dabc(1), Dabc(2), Dabc(3) of the output state and the index of cloning quaiity Da of the input state are introduced, the inequaiity reiations between them are estabiished. Finally, some inequaiity reiations on the indices Dabc(1), Dabc(2), Dabc(3) are proved. [ABSTRACT FROM AUTHOR]

Based on the existing conclusions on entanglement witness of bipartite states, entanglement witnesses of bipartite quantum states are further discussed. Firstly, in light of a decomposition of a selfadjoint operator, characterization of an entanglement witness is given, and some properties of entanglement witnesses are proved. An example is taken to illustrate the judgment of optimal entanglement witness. Finally, the optimal entanglement witnesses are discussed and a judgment of optimal indecomposable entanglement witness is presented. [ABSTRACT FROM AUTHOR]

Based on the three positioning principles for installation in bridge engineering, the fourth positioning principle for installation which is suitable for the construction engineering is put forward. Based on the characteristics and applicability of a few existing analysis methods of construction mechanics for structure and according to the positioning principles of components of structure in actual projects, an improved nonlinear analysis method named element birth and death of local configuration constraint is put forward to solve the problem of death element's 'floating' in this paper. This method was applied in the mechanical emulation and analysis of the Heshi Stupa of Famen Temple during the construction process. The computation results by the improved method agreed with the measured values well in the project. This indicates that the improved method is an effective analysis method of construction mechanics for structure. [ABSTRACT FROM AUTHOR]

Steel wire vibration isolator is a sort of friction isolator in common use which has strong non-linearism and bad repetitiveness. It' s difficult to be model via an analytic method. Based on the generalized model method, the generalized elastic-plastic mechanics model of steel wire vibration isolator is established. The physical concept of model is clear and the process of modeling is simple. This generalized elastic-plastic mechanics model of the steel wire vibration isolator can exactly explain and describe the soft static characteristics and dynamic swing pertinence. Taking example for the HGG-1200 steel wire vibration isolator, the article illuminates the process of modeling and the verification of experiment. The analysis and experimental results demonstrate that the model can describe static, vibration and shock characteristics of the isolator well. The vibration and shock characteristics of the steel wire vibration isolator directly from the facile result of the static experiment can be obtained, which possesses the engineering value extremely. [ABSTRACT FROM AUTHOR]

A clustering method based on modified artificial immune is proposed to overcome the difficulties in computational effort, sampling requirements and the choice of compressing thresholds. To solve the problem on the compress parameter adjusting, a novel concept of double memories layers architecture was presented. Based on the architecture and improved cell-elimination laws, a new approach of cell-elimination process was developed. The ideas above aroused from quantum mechanics theory, the SchrOdinger equation and the energy level were applied to the immune net. The simulation was performed by taking the data from UCI database. It proves that the classification accuracy of the proposed artificial immune system is improved, and better training speed is gained compared with the artifacial immune net method. [ABSTRACT FROM AUTHOR]

The quantum hydrodynamics dynamics (QHD) is introduced to study the probability of electron through the tunneling junction. The complex form of the wave function was transformed into polar form, the time evolution equations of C and S were given in the Lagrange framework, and the explicit central differencing scheme was adopted for time integration of the QHD equations. In the Lagrangian framework, the grid points of the system will inevitable become scattered and unstructured during the evolution, the spatially smooth functions C and S are especially suitable for rational function approximation method to enable the implementation of a robust numerical scheme. As an example, the dynamics of a Gaussian wave packet is calculated and results are presented in the figures. In these figures, wave packet penetration of the barrier can be clearly observed, showing the quantum effect obviously. [ABSTRACT FROM AUTHOR]

Phenomenology is nowadays an important academic campaign and also a methodology for research. All phenomenologists make much of the pioneering effect of natural sciences on phenomenology. Quantum mechanics, as the research frontier of contemporary natural sciences, is of far reaching importance to several major the phenomenological concepts such as phenomena, intuition, micro-phenomenon itself, ego and objects, thus extending their original senses to a certain degree. Scientific instruments are necessary to make quantum phenomena intuitive, and the probability amplitude as a scientific jargon is indispensable for describing electron itself. It is impossible to frame an objective world just in accordance to the primitivity of ego. The objects or entities which the sciences depend upon still exist just like Noema is always within Noesis after phenomenological reduction. [ABSTRACT FROM AUTHOR]

According to experimental materials on bond-slip behaviors of steel reinforced concrete, the mechanics model of a pull-out steel I-columns built up and the slip displacement between steel and concrete of a steel I-column subjected to pull-out load is studied by the energy method. The cross section of steel I-column is divided into three parts. Slip displacement formulation along the embedment length is derived by the principle of minimum potential energy. Calculation results showed that the slip curves have the basic characteristic of quadratic curves distribution. The results can be used to describe the interface slips between steel and concrete under complicated loads, and besides to study the bond-slip constitutive relationship between steel and concrete. [ABSTRACT FROM AUTHOR]

Uncertainty is one of the characteristics of the emergency logistics. The emergency logistics demand uncertainty under different scenarios is considered. This paper represented the uncertain demand by interval gray number. It constructed emergency logistics distribution center location model of uncertain demand under multiple scenarios. It transformed the interval gray number to connection number based on the connection number theory, and changed the model to deterministic model. It proposed immune quantum-behaved particle swarm optimization (IQPOS) to solve this model. An example is founded to simulate the model. The efficiency of IQPOS is proved by the simulated result. [ABSTRACT FROM AUTHOR]

In order to solve the low transmission efficiency problem of the BB84 protocol in the noisy channel with wiretap inside, this paper proposed an improved scheme. The new scheme added a process, similar to signature, to the sender and the receiver, was able to judge the existence of eavesdropping, and the eavesdropper could only get a small amount of key information. So, the new scheme ensures the safety of the transmission process, at the same time, improves the efficiency of the quantum key distribution. [ABSTRACT FROM AUTHOR]

We review major computational chemistry techniques applied in industrial enzyme studies, especially approaches intended for guiding enzyme engineering. These include molecular mechanics force field and molecular dynamics simulation, quantum mechanical and combined quantum mechanical/molecular mechanical approaches, electrostatic continuum models, molecular docking, etc. These approaches are essentially introduced from the following two angles for viewing: one is about the methods themselves, including the basic concepts, the primary computational results, and potential advantages and limitations; the other is about obtaining valuable information from the respective calculations to guide the design of mutants and mutant libraries.

The quantum entanglement is a new discovery of modern physics and has drawn a widely attention in the world. After learning the quantum entanglement, the authors have found that many characteristics of quantum are reflected in TCM, acupuncture theory and clinical practice. For example, the quantum entanglement phenomenon is mutually verified with the holism, yinyang doctrine, the theory of primary, secondary, root and knot in TCM, etc. It can be applied to interpret the clinical situations which is difficult to be explained in clinical practice, such as the instant effect of acupuncture, multi-point stimulation in one disorder and the points with specific effects. On the basis of the discovery above, the quantum entanglement theory achieved the mutual treatment among the relatives in acupuncture clinical practice and the therapeutic effects were significant. The results suggest that the coupling relationship in quantum entanglement presents between the diseases and the acupoints in the direct relative. The authors believe that the discovery in this study contributes to the exploration on the approaches to the acupuncture treatment in clinical practice and enrich the ideas on the disease prevention.

Halon-1301 (CF3Br) can make Br radicals with UV radiation, which poses a great threat to the ozone layer in the atmosphere. Necessary methods should be taken for the degradation of the exhausts of Halon-1301. In this paper, density functional (DFT) theory at B3LYP/6-311G++(d,p) level are employed for the study of dissociation properties and spectra of Halon-1301 in external electric field, including bond length, total energy, HOMO-LUMO energy gap, infrared spectra and dissociation potential energy surface (PES). The obtained results show that, with gradually increasing the external field from 0 to 0.03 a.u. along the molecular axis Z (C—Br bond direction), the total energy decreases, while the dipole moment decreases at the beginning and then increases. With the climbing of the field, HOMO-LUMO energy gap increases, and C—Br bond length increases while C—F bond length decreases. The variations of vibrational frequency and intensity of molecular IR spectra in external electric field are also investigated. Further studies show that with increasing the external electric field from 0 to 0.03 a.u., the dissociation PES along C—Br bond becomes unbound with disappearing of the barrier for the dissociation. The external electric field of 0.03 a.u. is sufficient to induce the degradation of CF3Br with C—Br bond breaking. Such results provide an important reference for the degradation of Halons via the external electric field.

In order to obtain the molecular structure vibration information of carbamate pesticide, three carbamate pesticides (carbaryl, carbofuran and aldicarb) were optimized and calculated with B3LYP hybrid functional and 6-31G(d,p) basis set, and their experimental spectra were collected with the Raman spectrometer. The theoretically calculated spectra were compared with the experimental spectra carefully. The results indicated that the theoretically calculated spectra have a very good match with the experimental spectra. The vibrational peaks of three carbamate pesticides were assigned between the range of 400～3 200 cm-1, and the characteristic peaks of carbamate pesticide were found at 874, 1 014, 1 162 and 1 716 cm-1. The characteristic peaks of three carbamate pesticides were found by the contrast of the experimental spectra. The results can provide a theoretical basis for the detection of carbamate pesticide, and will be applied to the identification of carbamate pesticide residues in agricultural products.

In the present paper, B3LYP (Becke's three-parameter hybrid method with the Lee, Yang, and Parr gradient corrected correlation functional) and HF (Hartree-Fock) methods at 6-31+G* * (C, H, N, O)/LANL2DZ(Ag) level were used to optimize molecular configurations of thymine. Base on the optimized structure, the normal Raman spectrum (NRS) of thymine and the surface-enhanced Raman spectrum (SERS) of thymine adsorbed on Ag and Ag2 were calculated, which were compared with the experimental values. The calculation results indicated that the result of the DFT for NRS was more approximate to the ever reported experimental date than those of HF results. A better conformity of SERS was found between the HF computed and the experimental results. At the end, detailed analysis of the Raman spectrum and more comprehensive assignments of the vibration mode for thymine were studied by the software of GaussView.

Fetal electrocardiogram (FECG) is an objective index of the activities of fetal cardiac electrophysiology. The acquired FECG is interfered by maternal electrocardiogram (MECG). How to extract the fetus ECG quickly and effectively has become an important research topic. During the non-invasive FECG extraction algorithms, independent component analysis(ICA) algorithm is considered as the best method, but the existing algorithms of obtaining the decomposition of the convergence properties of the matrix do not work effectively. Quantum particle swarm optimization (QPSO) is an intelligent optimization algorithm converging in the global. In order to extract the FECG signal effectively and quickly, we propose a method combining ICA and QPSO. The results show that this approach can extract the useful signal more clearly and accurately than other non-invasive methods.

An automatic detection of Electrocardiogram (ECG) using Quantum Neural Networks (QNN) with multiresolution analysis is given in the paper. QNN originates from exploiting BP neural networks. With the quantum neurons, QNN can model the levels of uncertainty arising from complex classification problems. Its potential advantage over conventional methods is based on the argument for reliability. The fuzzy feature is expected to enhance the reliability of the network, which is critical for improving desirable diagnosis accuracy. And wavelet transform with multiresolution analysis is adopted in ECG pretreatment for reducing the numbers of neurons. So it can improve convergence speed of the network. The results of simulation confirmed the feasibility of the proposed approach.

A density functional investigation of the interaction between calcium and magnesium univalent cations and RNA pyrimidine base (cytosine, thymine and uracil) was performed to determine geometric coordinates and free energies for all possible stable isomers at B3LYP/6-311 + G (2df, 2p) level. The most stable isomers C1M, T1M and U1M (M = Ca+ and Mg+) with the lowest free energy among the same pyrimidine base tautomers were calculated to determine the characters of infrared vibrations. According to the results, two characteristic infrared vibrations at wave numbers 1,684 and 1,765 cm(-1) were found for single pyrimidine base C1, at 1,747 and 1,792 cm(-1) for T1, 1,763 and at 1,796 cm(-1) for U1. In addition, spectrum shifts were found when the cations interact with the pyrimidine base tautomers. For deeper analysis, we found that when the stable complexes are formed, the cations are prone to act on the oxygen atoms, and cause the vibrational frequencies to change, the spectral lines belonging to the vibration of C--O--M turn out to redshift and the others turn out to blueshift. When the stable complex C1M is formed, the characteristic infrared vibration at 1,684 cm(-1) mainly caused by the ring's vibration turns out to blueshift about 10 cm(-1), and the another characteristic vibration of 1,765 cm(-1) caused by vibration of bond C--O with oxygen atom acting on cations directly turns out to redshift by 112 cm(-1) for complex C1Ca+ and by 110 cm(-1) for C1Mg+. When the stable complexes T1M are formed, the characteristic vibration of bond C--O--M turns out to redshift about 130 cm(-1) and the vibration of bond C--O turns out to blueshift about 55 cm(-1). When the stable complexes U1M are formed, the vibration of bond C--O--M turns out to redshift about 90 cm(-1) and about 50 cm(-1) for another C--O. The characteristic infrared vibration frequencies are changed obviously when tautomers act on the cations, which is mainly because cations take part in molecule's vibrations and change the force constants and reduced masses.

In the present paper, the fluorescence spectra of three common pesticides, isoprocarb, metolcarb and pirimicarb, were theoretically studied. The geometries of these compounds were fully optimized by density function theory (DFT) method at the B3LYP/6-31+G level. The three compounds under study were confirmed as true minima on the potential energy surface in the presence of only real frequencies by the vibrational analysis. The fluorescence spectra were calculated by configuration interaction (CI) method with PCM model, and the results match with the experimental values. The results of calculation suggest that the three compounds with planar structures are hyperconjugation systems. By the addition of the donor-electron groups, the wavelengths of the fluorescence spectra increased, and the frequencies underwent red-shift. In addition, the substitute alkyl has no more influence on the fluorescence spectra, but the addition of amido groups has more influence on the fluorescence spectra.

A new qualitative and quantitative analytical method of the chromatographic fingerprints: the Total Quantum Statistical Moment (TQSM) has been eluciated and established according to statistical moment principle. The study was carried out with model drugs as the alcohol extracted liquid for Radix et Rhizoma Rhei (AELRR) by HPLC under the chromatographic conditions that the column was C18, 4.6 mm x 250 mm, 5 microm; the detection of wavelengths was set at 254 nm; a solution of acetonitrile: 1% acetic acid water (from 0:100 to 100:0) was carried with gradient elution as the mobile phase; the ratio of flow was 1 mL min(-1); the temperature was 40 degrees C. The coefficients were dealt with Excel document. It has been established the expressions that consists of four main parameters: 1) total quantum zero moment as AUC(T), area under curve; 2) total quantum respondent ratio as AUCPW(T), area under curve per weight; 3) total quantum center moment as MCRT(T), mean chromatographic retention time of total quantum, expressed by lambda(T); 4) total quantum variance as VCRT(T), variance of mean chromatographic retention time of total quantum, expressed by sigma2(T), by which we have obtained. The TQSM's parameters of the AELRR, such as AUC(T) as 3.273 x 10(8) microV s, AUCPW(T) as 2.286 x 10(6) microV s mg (-1), MCRT(T) as 33.50 min, VCRT(T) as 484.4 min2, and total quantum concentration as 143.2 mg mL(-1). The total quantum statistic moment can be characterized the curve of chromatographic fingerprints with expressive parameters above, also used to quantitative analyses by AUC(T), to qualitative analyses by AUCPW(T), MCR(T), and VCRT(T).

The acidity of chloroaluminate ionic liquids and the interaction mechanism of Lewis acid site Al2Cl7(-) of chloroaluminate ionic liquid and pyridine were experimentally investigated by IR characterization by using pyridine as molecular probe and increasing pyridine adsorption, and theoretically confirmed by quantum chemical calculations at density functional theory (DFT) and ab initio levels. It was found that the anions, Al2Cl7(-) and AlCl4(-), which could withdraw lone pair electrons of pyridine, were characteristic of Lewis acid. Therefore, they displayed pyridine coordinated to Lewis acidic site using pyridine as probe. The acidity of Al2Cl7(-) was found stronger than that of AlCl4(-) by analyzing IR absorption frequency, bond length and charge distribution. The mechanism of forming and evolvement of the Lewis acid site Al2Cl7(-) of chloroaluminate ionic liquid was proposed. When the amount of pyridine is small, only the adsorption state of Py-Al2Cl7(-) exists. The highly Lewis acidic adsorption state of Py-Al2Cl7(-) complex was converted into Py-AlCl4(-) complex and Py-AlCl3 complex with increasing pyridine contents, leading to the changes in IR absorption spectra.