Linear QSAR Regression Models for the Prediction of Bioconcentration Factors of Chloroanilines in Fish by Density Functional Theory

Density functional theory（DFT）-B3LYP level with the 6-311G＊＊（d,p） basis set was used to calculate a set of molecular quantum chemical descriptors of 12 chloroanilines. Quantitative structure-activity relationship（QSAR） models of the bioconcentration factors（BCF） of the anilines in fish were established using some of the following calculated descriptors： EHOMO, ENHOMO, ELUMO, ENLUMO, ΔE1（= ELUMO- EHOMO）, ΔE2（= ENLUMO- ENHOMO）, dipole moment（μ）, molecular volume（V）, vibrational energy of 0 K（Ev）, thermodynamic energy（E）, heat capacity（Cv）, entropy（Sm） and the charge of benzene ring（Qph）. Using the variable selection and leaps-and-bounds regression, the quantum chemical descriptors derived directly from the molecular structures were employed to develop a linear QSAR model between the bioconcentration factors（BCF） and two descriptors（Sm, ENHOMO） of 12 chloroanilines. Statistically, the most significant one is a two-parameter linear equation with the correlation coefficient（R^2） of 0.981 and cross-validated correlation coefficient（Rcv^2） of 0.967. The established QSAR model has good stability and predictability based on the results from Rcv2 of leave-one-out cross-validation, AIC, FIT and tα/2. The quantum chemical analyses were performed from two aspects of frontier molecular orbital and entropy. The results show that two structural describers are crucial to the bioconcentration activity of chloroanilines.

Period-doubling bifurcation in two-stage power factor correction converters using the method of incremental harmonic balance and Floquet theory

In this paper, period-doubling bifurcation in a two-stage power factor correction converter is analyzed by using the method of incremental harmonic balance （IHB） and Floquet theory. A two-stage power factor correction converter typically employs a cascade configuration of a pre-regulator boost power factor correction converter with average current mode control to achieve a near unity power factor and a tightly regulated post-regulator DC-DC Buck converter with voltage feedback control to regulate the output voltage. Based on the assumption that the tightly regulated postregulator DC-DC Buck converter is represented as a constant power sink and some other assumptions, the simplified model of the two-stage power factor correction converter is derived and its approximate periodic solution is calculated by the method of IHB. And then, the stability of the system is investigated by using Floquet theory and the stable boundaries are presented on the selected parameter spaces. Finally, some experimental results are given to confirm the effectiveness of the theoretical analysis.

New weighting factors assignment of evidence theorybased one vidence distance

Evidence theory has been widely used in the information fusion for its effectiveness of the uncertainty reasoning. However, the classical DS evidence theory involves counter-intuitive behaviors when the high conflict information exists. Based on the analysis of some modified methods, Assigning the weighting factors according to the intrinsic characteristics of the existing evidence sources is proposed, which is determined on the evidence distance theory. From the numerical examples, the proposed method provides a reasonable result with good convergence efficiency. In addition, the new rule retrieves to the Yager's formula when all the evidence sources contradict to each other completely.

Application of the Third Theory of Quantification in Screening Sensitive Geological Factors Influencing Coal and Gas Outburst

The principles of the third theory of quantification were discussed. The concept and calculation method of reaction degree were put forward, which have extended the applying range and scientificalness of the primary reaction. Taking the Zhongmacun mine as an example, the geological factors affecting coal and gas outburst were researched. Eight sensitive factors for the outburst of coal and gas were screened out from 11 geological factors using the method of unit classification and the third theory of quantification. On the basis of this, the Zhongmacun coal mine was classified into several divisions. The practice shows that it is feasible to apply the third theory of quantification to gas geology, which offers a new thought to screen the sensitive geological factors of gas outburst forecast.

Impact of meteorological factors on the incidence of influenza in Beijing: A 35-year retrospective study based on Yunqi theory

Objective:To analyze the impact of meteorological factors on the incidence of influenza based on the Yunqi theory in Beijing area,and to establish an effective forecast modelMethods:Monthly data on the incidence of influenza from 1970 to 2004 and daily data on the meteorological factors (including daily averages of temperature,wind speed,relative humidity,vapor pressure,and daily total precipitation) from 1966 to 2004 were collected and processed under the traditional Chinese medicine (TCM) theory of six qi.A back-propagation artificial neural network was then performed to analyze the data.Results:The highest incidence of influenza occurs in the sixth qi (the period of December and January),which is characterized by dryness and coldness.Altogether six models were successfully established.Climatic data used were of the same year,one year prior,two years prior,and three years prior to the influenza data respectively.The last two models involve climatic data of the previous three years plus the current year and of the past four years plus the current year.Finally,we determined the fifth model has the highest forecast accuracy (49%).Conclusions:Meteorological factors can exert an influence on the incidence of influenza,which corresponds to TCM theory that 'the pestilence occurred three years after the abnormal climatic changes'.This study may generate interest among the public health community and other TCM theories can be applied so that public health measures can be taken to prevent and control influenza,particularly during the winter months.

Analytical Solution for Bending Stress Intensity Factor from Reissner’S Plate Theory

Plate-type structural members are commonly used in engineering applications like aircraft, ships nuclear reactors etc. These structural members often have cracks arising from manufacture or from material defects or stress concentrations. Designing a structure against fracture in service involves consideration of strength of the structure as a function of crack size, dimension and the applied load based on principles of fracture mechanics. In most of the engineering structures the plate thickness is generally small and in these cases though the classical plate theory has provided solutions, the neglect of transverse shear deformation leads to the limitation that only two conditions can be satisfied on any boundary whereas we have three physical boundary conditions on an edge of a plate. In this paper this incompatibility is eliminated by using Reissner plate theory where the transverse shear deformation is included and three physically natural boundary conditions of vanishing bending moment, twisting moment and transverse shear stress are satisfied at a free boundary. The problem of estimating the bending stress distribution in the neighbourhood of a crack located on a single line in an elastic plate of varying thickness subjected to out-of-plane moment applied along the edges of the plate is examined. Using Reissner’s plate theory and integral transform technique, the general formulae for the bending moment and twisting moment in an elastic plate containing cracks located on a single line are derived. The thickness depended solution is obtained in a closed form for the case in which there is a single crack in an infinite plate and the results are compared with those obtained from the literature.

The core ideology of Ecological Marxism:Marx is the pioneer of internal factors theory of ecological environment

This paper from the unified visual angle of philosophy and economics has observed Marx's theory of ecological economics, clarified the misunderstanding on Marx's theory of nature and ecological environmental thought at home and abroad for a long time, studied systematically and deeply the Marx's thought that natural and ecological environment is external condition and internal elements of human social economic growth, confirmed firstly Marx is the forerunner who established the theory of internal cause of natural ecological environment. It is of far-reaching academic and practical significance.

On Dynamic Social Factors for Development of China’s Human Rights Theory

China＇s mainstream human rights theory has undergone tremendous changes since the reform-and-opening scheme was kicked off in the early 1980s. ＂Human rights,＂ which used to be seen as a concept of capitalist ideology, is now an important part of the Chinese system of socialist values.

Overview and Graph Theory of the Immune System of Crustacean

In this paper,different kinds of enzymes,immune factors and regulatory factors of the immune system of crustaceans are summarized and then combed systematically and thoroughly. According to the mutual influence and effects of these factors,different symbolic forms are introduced to express the effects,and ultimately the whole node graph of the system is obtained. The graph theory can be used for further researches on the immune system of crustacean.

X-Factor理论在半导体晶圆制造中的应用

目前快速响应市场和降低成本成为半导体企业重点强调的目标,这就需要较短的生产周期和最大限度地使用最少的设备。但实际中,生产周期和设备利用率存在着此消彼长的关系。介绍了一种X-factor理论,其具有综合考虑这两者关系的优点,目前该理论在国际半导体企业中已经得到运用。就此方法与传统的监测和优化设备瓶颈方法进行比较,得出了此方法的合理性和优越性。

Age Factor in Second Language Acquisition

In the second language acquisition, the study focus of linguistics is the influence of age factors which has always been considered as one of the most controversial issues. Some experts hold that the younger the better and would get good competence to learn language well, meanwhile others believe that adult have more strong motivation and competence.Based on the Brain Plasticity Theory and the Critical Period Hypothesis, and the intention of this thesis is to reveal such a hypothesis that the younger the learner who starts to learn a second language, the greater performance that he will achieve like a native does, through the comparative research between children and adults. The subjects are 100 Chinese learners who begin learning at different levels and ages. According to the results of integrated scores and a collection of the data in the questionnaire, an analysis show that the results acquired would be consistent with the hypothesis.The intention of this research is not only to argue which is better, earlier or later, but also an trial, through investigation and study, to provide some insights and suggestion to the existent issues, especially the children second language education and college English study in China.

Improved PSO algorithm based on chaos theory and its application to design flood hydrograph

The deficiencies of basic particle swarm optimization （bPSO） are its ubiquitous prematurity and its inability to seek the global optimal solution when optimizing complex high-dimensional functions. To overcome such deficiencies, the chaos-PSO （COSPSO） algorithm was established by introducing the chaos optimization mechanism and a global particle stagnation-disturbance strategy into bPSO. In the improved algorithm, chaotic movement was adopted for the particles＇ initial movement trajectories to replace the former stochastic movement, and the chaos factor was used to guide the particles＇ path. When the global particles were stagnant, the disturbance strategy was used to keep the particles in motion. Five benchmark optimizations were introduced to test COSPSO, and they proved that COSPSO can remarkably improve efficiency in optimizing complex functions. Finally, a case study of COSPSO in calculating design flood hydrographs demonstrated the applicability of the improved algorithm.

Temporal evidence combination method for multi-sensor target recognition based on DS theory and IFS

In order to effectively deal with the conflict temporal evidences without affecting the sequential and dynamic characteristics in the multi-sensor target recognition(MSTR) system at the decision making level, this paper proposes a Dempster-Shafer(DS) theory and intuitionistic fuzzy set(IFS) based temporal evidence combination method(DSIFS-TECM). To realize the method,the relationship between DS theory and IFS is firstly analyzed. And then the intuitionistic fuzzy possibility degree of intuitionistic fuzzy value(IFPD-IFV) is defined, and a novel ranking method with isotonicity for IFV is proposed. Finally, a calculation method for relative reliability factor(RRF) is designed based on the proposed ranking method. As a proof of the method, numerical analysis and experimental simulation are performed. The results indicate DSIFS-TECM is capable of dealing with the conflict temporal evidences and sensitive to the changing of time. Furthermore, compared with the existing methods, DSIFS-TECM has stronger ability of anti-interference.

Conversion factor analysis of self-balanced loading test of cast-in-situ piles based on analogue test method

Based on the characteristics of pile-soil interaction and the Mohr-Coulomb strength theory,a new method of determining the side friction at a pile-soil interaction is proposed.Combined with the actual engineering cases,the effectiveness of the analogue test method is verified by comparing it with the traditional anchor pile method and self-balanced method.Taking the self-balanced test of the bridge pile foundation in the Songhua River as an example,the conversion factor of sandy soil and weathered mudstone are confirmed by the analogue test method.The results show that the conversion factor of sandy soil and weathered mudstone in the Songhua River area should consider the geological conditions and the construction technology,etc.The standard values are relatively conservative.It is suggested that the engineering application should be properly revised.The recommended range of the conversion factor of sandy soil in this area is 0.65 to 0.85,and that of weathered mudstone is 1.0.

SKEWNESS FACTOR OF TURBULENT VELOCITY DERIVATIVE

Using nonequilibrium statistical mechanics closure method, it is shown that the skewness factor of the velocity derivative of isotropic turbulence ap- proaches a constant -0.515 when the Reynolds number is very high, which is in agree- ment with the DNS (direct numerical simulation) result of Vincent and Meneguzzi (1991).

Hybrid data-driven framework for shale gas production performance analysis via game theory, machine learning, and optimization approaches

A comprehensive and precise analysis of shale gas production performance is crucial for evaluating resource potential,designing a field development plan,and making investment decisions.However,quantitative analysis can be challenging because production performance is dominated by the complex interaction among a series of geological and engineering factors.In fact,each factor can be viewed as a player who makes cooperative contributions to the production payoff within the constraints of physical laws and models.Inspired by the idea,we propose a hybrid data-driven analysis framework in this study,where the contributions of dominant factors are quantitatively evaluated,the productions are precisely forecasted,and the development optimization suggestions are comprehensively generated.More specifically,game theory and machine learning models are coupled to determine the dominating geological and engineering factors.The Shapley value with definite physical meaning is employed to quantitatively measure the effects of individual factors.A multi-model-fused stacked model is trained for production forecast,which provides the basis for derivative-free optimization algorithms to optimize the development plan.The complete workflow is validated with actual production data collected from the Fuling shale gas field,Sichuan Basin,China.The validation results show that the proposed procedure can draw rigorous conclusions with quantified evidence and thereby provide specific and reliable suggestions for development plan optimization.Comparing with traditional and experience-based approaches,the hybrid data-driven procedure is advanced in terms of both efficiency and accuracy.

Fluid–solid coupling analysis of rock pillar stability for concealed karst cave ahead of a roadway based on catastrophic theory

In order to study the mechanism of water inrush from a concealed, confined karst cave, we established a fluid–solid coupling model of water inrush from a concealed karst cave ahead of a roadway and a strength reduction method in a rock pillar for preventing water inrush based on catastrophic theory. Fluid–solid coupling effects and safety margins in a rock pillar were studied. Analysis shows that rock pillar instability, exerted by disturbance stress and seepage stress, is the process of rock pillar catastrophic destabilization induced by nonlinear extension of plastic zones in the rock pillar. Seepage flow emerges in the rock pillar for preventing water inrush, accompanied by mechanical instability of the rock pillar. Taking the accident of a confined karst cave water-inrush of Qiyi Mine as an example, by studying the safety factor of the rock pillar and the relationship between karst cave water pressure and thickness of the rock pillar,it is proposed that rock pillar thickness with a safety factor equal to 1.5 is regarded as the calculated safety thickness of the rock pillar, which should be equal to the sum of the blasthole depth, blasting disturbance depth and the calculated safety thickness of the rock pillar. The cause of the karst water inrush at Qiyi Mine is that the rock pillar was so small that it did not possess a safety margin. Combining fluid–solid coupling theory, catastrophic theory and strength reduction method to study the nonlinear mechanical response of complicated rock engineering, new avenues for quantitative analysis of rock engineering stability evaluation should be forthcoming.

Improved Ligand-Field Theory with Effect of Electron-Phonon Interaction

Traditional ligand-field theory has to be improved by taking into account both 'pure electronic' contribution and electron-phonon interaction one (including lattice-vibrational relaxation energy). By means of improved ligand-field theory, R1, R2, R'3, R'2, and R'1 lines, U band, ground-state zero-field-splitting (GSZFS), and ground-state g factors of ruby and/or GSGG: Cr3+ as well as thermal shifts of GSZFS, R1 line and R2 line of ruby have been calculated.The results are in very good agreement with the experimental data. Moreover, it is found that the value of cubic-field parameter given by traditional ligand-field theory is inappropriately large. For thermal shifts of GSZFS, R1 line and R2 line of ruby, several conclusions have also been obtained.

Correlation between Chromatograph Capacity Factors and Structural Parameters of Indole Derivatives

Sixteen indole derivatives have been computed at B3LYP/6-31 IG^＊＊ level using density functional theory （DFF）. Based on linear solvation energy theory, the structural parameters were employed to present correlation between the parameters of chromatograph capacity factor （CCF） and molecular structural parameters. As a result, the correlation equation of the reversed phased high performance liquid chromatograph capacity factor to the intercept lgk＇w and slope S of CCF were obtained, from which the correlation coefficients of lgk＇w to the structural parameters are r^2 = 0.9596 and q^2 = 0.9262. While the correlation coefficients of the parameter S r^2 q^2 with structures are = 0.9750 and = 0.9252. Moreover, the effect of water as solvent on the present two models was also considered using SCRF method, and the result shows that the predicting capacity of correlation equation of lgkw＇ increases, while that of the model for S decreases slightly. Both two correlation equations achieved in this work are more advantageous than those using theoretical descriptors from molecular connectivity indices.

The Proof That There Are No Invariabilities of Lorentz Transformations in the Interaction Theories of Micro-Particle Physics

It is proved in this paper that there are at least five situations in the interaction theories of microparticle physics that the Lorentz transformations have no invariabilities. 1) In the formula to calculate transition probabilities in particle physics, the so-called invariability factor of phase space d3p/E is not invariable actually under the Lorentz transformations. Only in one-dimensional motion with uy = uz = 0, it is invariable. 2) The propagation function of spinor field in quantum theory of field has no invariability of Lorentz Transformation actually. What appears in the transformation is the sum of Lorentz factors aμνaλμ ≠ δνλ when ν, λ = 1, 4, rather than aμνaλμ = δνλ. But in the current calculation, we take aμνaλμ = δνλ. The confusion of subscript’s position leads to wrong result. 3) Though the motion equations of quantum fields and the interaction Hamiltonian are unchanged under the Lorentz transformation, the motion equation of perturbation which is used to calculate the transition probability in the interaction representation has no invariability. 4) The interactions between bound state’s particles have no Lorentz invariability. In fact, the principle of relativity has no approximation if it holds. 5) The calculation methods of high order perturbations normalization processes in quantum theory of fields violate the invariability of Lorentz transformation. The conclusions above are effective for strong, weak and electromagnetic interactions and so on. Therefore, the principle of relativity does not hold in the micro-particle’s interactions. On the other hand, the invariability principle of light’s speed is still effective. So the formulas of special relativity still hold, but we should consider them with absolute significances.