DFT and Position of Cl Substitution (PCS) Methods Studies on n-Octanol/water Partition Coefficients (lgK_(ow)) and Aqueous Solubility (–lgS_w) of All PCDD Congeners

Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.

Preliminary Research on the Mathematical Methods and Order of Problems in the“Fungcheng”Chapter of Yang Hui's Mathematical Methods(1261 CE)

Yang Hui was one of the most important authors of mathematical works during the thirteenth century.Mathematical Methods Explaining in Detail The Nine Chapters(Xiangjie jiuzhang suanfa詳解九章算法,1261 CE)is the earliest extant work attributed to Yang Hui.From the thirteenth to the fifteenth century,this work played a crucial role in the circulation and popularization of The Nine Chapters on Mathematical Procedures(Jiuzhang suanshu九章算术).However,the only surviving printed edition of Mathematical Methods is incomplete and contains many mistakes obstructing contemporary researchers'understanding of this work.The "Fangcheng" chapter of The Nine Chapters deals with problems related to solving what today are known as simultaneous sets of linear equations.However,interpreting the text in this chapter of Mathematical Methods and recovering the mathematical practices relating to fangcheng are difficult.Through detailed textual and mathematical analyses,the author of this paper explains Yang Hufs understanding and practice relating to〃the fangcheng method"and"the method of the positive and the negative".This paper includes an appendix that provides a detailed translation of the ambiguous text relating to"the method of the positive and the negative"and gives reasons supporting the interpretation provided here.Yang Hufs understanding of the concepts of"positive"and"negative"and his practice relating to these two concepts may easily be confused with their apparent counterparts in modem mathematics.Also,careful analysis of the mathematical methods in this work reveal that the order of problems in Yang Hufs Reclassifications of Mathematical Methods Explaining in Detail The Nine Chapters([Xiangjie jiuzhang suanfa zuanlei詳解九章算法纂類],namely,the last section of Mathematical Methods)were rearranged according to commentaries to specific methods that appear in Mathematical Methods.Some textual clues referring to the zzprevious question"(qianwen前問)in certain commentaries of Mathematical Methods indeed reflect the order of problems in Reclassifications.Yang Hui made especially detailed commentaries on the problems that he arranged in a sequence that differs with respect to the original order of problems as they appear in the ancient classic work,The Nine Chapters.All these discoveries reveal and serve to prove a close relationship between Yang Hufs Mathematical Methods and his Reclassifications.

A rigorous real-time acoustic positioning method for ocean bottom seismic exploration

The conventional technique for positioning seafloor geophones in ocean bottom seismic exploration encounters several challenges,including the significant impact of outliers on positioning results,underutilization of high-precision observations,and low efficiency in real-time data processing.These issues inevitably affect the quality of seismic exploration outcomes.To address these challenges and enhance the accuracy of geophone positioning,this paper proposes a rigorous real-time acoustic positioning method for geophones based on sequential adjustment and Baarda's outlier detection approach.The proposed method comprises three key steps:grouping the original acoustic observations,constructing the intra-group acoustic positioning model,and synthesizing the positioning results across the different groups.The validity and practicality of this approach are confirmed through a simulation experiment as well as the field experiment conducted in the Bohai Sea,China.The results demonstrate that the proposed method effectively eliminates outliers in the original observations and maximizes the utilization of high-quality observations.Compared to traditional acoustic positioning methods,it significantly reduces positioning errors from meters to decimeters,and in some cases can achieve centimeter-level precision.When the sound velocity profile in the operating sea area is measured,the method can attain the posterior standard deviation at the millimeter level and positioning errors within 10 cm.When the sound velocity profile is unknown,the method can achieve the posterior standard deviation at centimeter-level and positioning errors of approximately 20 cm.

Development of Method in Precise Multibeam Acoustic Bathymetry

The sound ray tracing method can achieve higher accuracy in determining depths and plan positions with multibeam echo sounding system. In data processing, actual sound speed profile must be used in the method. However, the method is too complicated. In order to overcome the shortcoming, this paper presents a new method, the position correction method. Two situations are considered in the new method, namely, change of sound velocity keeps constant gradient in whole water column (including N layers) or in different water layer.

Linear Track Estimation Using Double Pulse Sources for Near-Field Underwater Moving Target

The double pulse sources （DPS） method is presented for linear track estimation in this work. In the field of noise identification of underwater moving target, the Doppler will distort the frequency and amplitude of the radiated noise. To eliminate this, the track estimation is necessary. In the DPS method, we first estimate bearings of two sinusoidal pulse sources installed in the moving target through baseline positioning method. Meanwhile, the emitted and recorded time of each pulse are also acquired. Then the linear track parameters will be achieved based on the geometry pattern with the help of double sources spacing. The simulated results confirm that the DPS improves the performance of the previous double source spacing method. The simulated experiments were carried out using a moving battery car to further evaluate its performance. When the target is 40-60m away, the experiment results show that biases of track azimuth and abeam distance of DPS are under 0.6° and 3.4m, respectively. And the average deviation of estimated velocity is around 0.25m/s.

Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory

The thermodynamic properties of 135 polybrominated dibenzothiophenes （PBDTs） in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory （the B3LYP/6-311G^＊＊） with Gaussian 03. Based on these data, the isodesmic reacflons are designed to calculate the standard enthalpy of formation （△fH^θ） and the standard Gibbs energy of formation （△fG^θ） of PBDTs. The relations of these thermodynamic parameters with the number and positionof bromine subsfituents （NPBS） are discussed, and it is found that there exist good correlations between othermody namic parameters （including heat capacity at constant volume, entropy, enthaipy, free energy, △fH^θ, △fG^θ） and NPBS. Thoe relative stability order of PBDT congeners is proposed theoretically based on the relative magnitude of their △fG^θ. In addition, the values of molar heat capacities at constant pressure （Cp,m） for PBDT c ongelaers are calculated.

Estimation of Aqueous Solubility (-lgS_w) of All Polychlorinated Biphenyl (PCB) Congeners by Density Functional Theory and Position of Cl Substitution (NPCS) Method

Optimization calculations of 209 polychlorinated biphenyls （PCBs） were carried out at the B3LYP/6-31G^＊ level. It was found that there is significant correlation between the Cl substitution position and some structural parameters. Consequently, Cl substitution positions were taken as theoretical descriptors to establish a novel QSPR model for predicting –lgSw of all PCB congeners. The model achieved in this work contains four variables, of which r^2 = 0.9527, q^2 = 0.9490 and SD = 0.25 with large t values. In addition, the variation inflation factors （VIFs） of variables in this model are all less than 5.0, suggesting high accuracy of the –lgSw predicting model. And the results of cross-validation test and method validation also show that the model exhibits optimum stability and better predictive capability than that from the AM1 method.

Reliability of gas holdup measurements using the differential pressure method in a cyclone-static micro-bubble flotation column

Gas holdup is one of the key parameters in flotation process. Gas holdup as measured by a differential pressure method was investigated and the relative errors compared to the average gas holdup from the volume expansion method. The errors were used to establish optimum measurement positions. The results show that the measurement position should be in the middle of the column and in the region half way from the center to the wall (the half-radius). The gas holdup along the axial direction is lower at the bottom and higher at the top of the floatation column. The gas holdup along the radial direction is lower near the wall and higher near the center of the flotation column. The average gas holdup measure- ment can be replaced by regional gas holdup values.

A new modification of false position method based on homotopy analysis method

A new modification of false position method for solving nonlinear equations is presented by applying homotopy analysis method （HAM）. Some numerical illustrations are given to show the efficiency of algorithm.

DFT Study on the Thermodynamic Properties of Poly-bromine Carbazole

The molecular structures of 135 poly-bromine carbazole （PBCZs） compounds were fully optimized at the B3LYP/6-31G＊ level, and their thermodynamic properties at 98.15 K, 1.013 ×105 Pa were consequently obtained. Based on our isodesmic reaction, standard formation heat （ΔfHθ） and standard formation free energy （ΔfGθ） of PBCZs were calculated. Furthermore, the relationship between thermodynamic parameters and the position and number （NPBS） of Brsubstitution were also discussed. To our interest, a good dependence can be observed among entro- py （Sθ）, ΔfHθ, ΔfGθ and NPBS. Ultimately, the theoretical stability order of isomers can be decided judging from the ΔfGθ value.

THE PARALLEL MULTISPLITTING METHOD FOR CONSISTENT SYMMETRIC POSITIVE(SEMI-)DEFINITE SYSTEMS

Main resultsTheorem 1 Let A be an n×n symmetric positive semidefinite matrix and let

CHARACTERISTICS OF LIP-MOUTH REGION IN SMILING POSITION FROM 80 PERSONS WITH ACCEPTABLE FACES AND INDIVIDUAL NORMAL OCCLUSIONS

OBJECTIVE: The characteristics of lip-mouth region including the soft and hard tissues in smiling position with frontal fixed position photographic computer-aided analysis were studied. METHODS: The subjects were 80 persons (40 male and 40 females, age range: 17 to approximately 25 years) with acceptable faces and individual normal occlusions. The subjects were asked to take maximum smiling position to accept photographic measurement with computer-aided analysis. RESULTS: The maximum smile line could be divided into 3 categories: low smile line (16.25%), average smile line (68.75%), and high smile line (15%). CONCLUSION: The method adopting maximum smiling position to study the lip-month region is reproducible and comparable. This study would be helpful to provide a quantitative reference for clinical investigation, diagnosis, treatment and efficacy appraisal.

Review of rigid fruit and vegetable picking robots

The important indicators to measure the goodness of rigid fruit and vegetable picking robot have two aspects,the first is the reasonable structural design of the end-effector,and the second is having a high precision positioning recognition method.Many researchers have done a lot of work in these two aspects,and a variety of end-effector structures and advanced position recognition methods are constantly appearing in people’s view.The working principle,structural characteristics,advantages and disadvantages of each end-effector are summarized to help us design better fruit and vegetable picking robot.The authors start from the rigid fruit and vegetable picking robot grasping methods,separation methods,and position recognition methods,firstly introduce three different grasping methods and the characteristics of the two separation methods,then introduce the under-driven picking robot developed on the basis of the traditional rigid picking robot,then explain the single special,multi-feature,and deep learning location position recognition methods currently used,and finally make a summary and outlook on the rigid fruit and vegetable picking robot from the structural development and position recognition methods.

Superconvergence Analysis of Splitting Positive Definite Nonconforming Mixed Finite Element Method for Pseudo-hyperbolic Equations

In this paper, a new splitting positive definite nonconforming mixed finite element method is proposed for pseudo-hyperbolic equations, in which a quasi-Wilson quadrilateral element is used for the flux p, and the bilinear element is used for u. Superconvergence results in ｜｜·｜｜div,h norm for p and optimal error estimates in L2 norm for u are derived for both semi-discrete and fully discrete schemes under almost uniform meshes.

An improved method of angle measurement with a position sensitive detector

An improved method of angle measurement is proposed based on a parallel plate interferometer. A position detection system is incorporated into a parallel plate interferometer in order to realize large deflection angle measurement. A reflecting mirror is introduced for increasing the measurement resolution. In experiments, a deflection angle of a measured target was measured within ～3° with high accuracy. And as a phase modulating interferometer, it was used to measure a small angular displacement with a repeatability of 5.5 × 10^-8 rad.

The Positive and the Negative Method and the Spheres of Living： Some Thoughts on Feng Youlan＇s Philosophical Method

Among contemporary Chinese philosophers, Feng Youlan had the greatest degree of methodological self-awareness. In his earlier years, he especially emphasized the formalist meaning （not touching on content） of metaphysical concepts and propositions and defined the negative method too narrowly, leading to some theoretical confusion over the inherent unity of the two methods. In his later years, he employed the concept of the ＂concrete universal＂ to reflect on his philosophical system; while affirming the formalism of philosophical conceptual category, he revealed the ＂peculiar content＂ of the category as a means of grasping actuality and its intellectual movements, thus realizing the mutual accommodation of rationality and intuition （mystery）. A review of Feng＇s philosophical system in accordance with the theoretical reflections of his later years will indicate the consistency of his thought throughout his life. His new understanding of his own philosophical system and the nature of philosophy on the basis of the ＂concrete universal＂ was the logical outcome of his previous ideas. Only with this in mind will we be able to attain a better understanding of the methodology and true spirit of Feng＇s philosophy and draw inspiration for the contemporary reconstruction of Chinese philosophy and culture.

Vlasov-Fokker-Planck Simulations for High-Power Laser-Plasma Interactions

A review is presented on our recent Vlasov-Fokker-Planck(VFP)simulation code development and applications for high-power laser-plasma interactions.Numerical schemes are described for solving the kinetic VFP equation with both electronelectron and electron-ion collisions in one-spatial and two-velocity(1D2V)coordinates.They are based on the positive and flux conservation method and the finite volume method,and these twomethods can insure the particle number conservation.Our simulation code can deal with problems in high-power laser/beam-plasma interactions,where highly non-Maxwellian electron distribution functions usually develop and the widely-used perturbation theories with the weak anisotropy assumption of the electron distribution function are no longer in point.We present some new results on three typical problems:firstly the plasma current generation in strong direct current electric fields beyond Spitzer-H¨arm’s transport theory,secondly the inverse bremsstrahlung absorption at high laser intensity beyond Langdon’s theory,and thirdly the heat transport with steep temperature and/or density gradients in laser-produced plasma.Finally,numerical parameters,performance,the particle number conservation,and the energy conservation in these simulations are provided.

Position optimization of particular solution sources for distributed source boundary point method by volume velocity-matching

Choosing particular solution source and its position have great influence on accu- racy of sound field prediction in distributed source boundary point method. An optimization method for determining the position of particular solution sources is proposed to get high accu- racy prediction result. In this method, tripole is chosen as the particular solution. The upper limit frequency of calculation is predicted by setting 1% volume velocity relative error limit using vibration velocity of structure surface. Then, the optimal position of particular solution sources, in which the relative error of volume velocity is minimum, is determined within the range of upper limit frequency by searching algorithm using volume velocity matching. The transfer matrix between pressure and surface volume velocity is constructed in the optimal position. After that, the sound radiation of structure is calculated by the matrix. The results of numerical simulation show that the calculation error is significantly reduced by the proposed method. When there are vibration velocity measurement errors, the calculation errors can be controlled within 5% by the method.