Free Energy Level Correction by Monte Carlo Resampling with Weighted Histogram Analysis Method

Free energy calculations may provide vital information for studying various chemical and biological processes.Quantum mechanical methods are required to accurately describe interaction energies,but their computations are often too demanding for conformational sampling.As a remedy,level correction schemes that allow calculating high level free energies based on conformations from lower level simulations have been developed.Here,we present a variation of a Monte Carlo(MC)resampling approach in relation to the weighted histogram analysis method(WHAM).We show that our scheme can generate free energy surfaces that can practically converge to the exact one with sufficient sampling,and that it treats cases with insufficient sampling in a more stable manner than the conventional WHAM-based level correction scheme.It can also provide a guide for checking the uncertainty of the levelcorrected surface and a well-defined criterion for deciding the extent of smoothing on the free energy surface for its visual improvement.We demonstrate these aspects by obtaining the free energy maps associated with the alanine dipeptide and proton transfer network of the KillerRed protein in explicit water,and exemplify that the MC resampled WHAM scheme can be a practical tool for producing free energy surfaces of realistic systems.

A precise tidal prediction mechanism based on the combination of harmonic analysis and adaptive network-based fuzzy inference system model

An efficient and accurate prediction of a precise tidal level in estuaries and coastal areas is indispensable for the management and decision-making of human activity in the field wok of marine engineering. The variation of the tidal level is a time-varying process. The time-varying factors including interference from the external environment that cause the change of tides are fairly complicated. Furthermore, tidal variations are affected not only by periodic movement of celestial bodies but also by time-varying interference from the external environment. Consequently, for the efficient and precise tidal level prediction, a neuro-fuzzy hybrid technology based on the combination of harmonic analysis and adaptive network-based fuzzy inference system（ANFIS）model is utilized to construct a precise tidal level prediction system, which takes both advantages of the harmonic analysis method and the ANFIS network. The proposed prediction model is composed of two modules： the astronomical tide module caused by celestial bodies’ movement and the non-astronomical tide module caused by various meteorological and other environmental factors. To generate a fuzzy inference system（FIS） structure,three approaches which include grid partition（GP）, fuzzy c-means（FCM） and sub-clustering（SC） are used in the ANFIS network constructing process. Furthermore, to obtain the optimal ANFIS based prediction model, large numbers of simulation experiments are implemented for each FIS generating approach. In this tidal prediction study, the optimal ANFIS model is used to predict the non-astronomical tide module, while the conventional harmonic analysis model is used to predict the astronomical tide module. The final prediction result is performed by combining the estimation outputs of the harmonious analysis model and the optimal ANFIS model. To demonstrate the applicability and capability of the proposed novel prediction model, measured tidal level samples of Fort Pulaski tidal station are selected as the testing database. Simulation and experimental results confirm that the proposed prediction approach can achieve precise predictions for the tidal level with high accuracy, satisfactory convergence and stability.

Topology and Shape Optimization of 2-D and 3-D Micro-ArchitecturedThermoelastic Metamaterials Using a Parametric Level Set Method

2-D and 3-D micro-architectured multiphase thermoelastic metamaterials are designed and analyzed using a parametric level set method for topology optimization and the finite element method.An asymptotic homogenization approach is employed to obtain the effective thermoelastic properties of the multiphase metamaterials.Theε-constraint multi-objective optimization method is adopted in the formulation.The coefficient of thermal expansion(CTE)and Poisson’s ratio(PR)are chosen as two objective functions,with the CTE optimized and the PR treated as a constraint.The optimization problems are solved by using the method of moving asymptotes.Effective isotropic and anisotropic CTEs and stiffness constants are obtained for the topologically optimized metamaterials with prescribed values of PR under the constraints of specified effective bulk modulus,volume fractions and material symmetry.Two solid materials along with one additional void phase are involved in each of the 2-D and 3-D optimal design examples.The numerical results reveal that the newly proposed approach can integrate shape and topology optimizations and lead to optimal microstructures with distinct topological boundaries.The current method can topologically optimize metamaterials with a positive,negative or zero CTE and a positive,negative or zero Poisson’s ratio.

TWO-LEVEL MULTISCALE FINITE ELEMENT METHODS FOR THE STEADY NAVIER-STOKES PROBLEM

In this article, on the basis of two-level discretizations and multiscale finite element method, two kinds of finite element algorithms for steady Navier-Stokes problem are presented and discussed. The main technique is first to use a standard finite element discretization on a coarse mesh to approximate low frequencies, then to apply the simple and Newton scheme to linearize discretizations on a fine grid. At this process, multiscale finite element method as a stabilized method deals with the lowest equal-order finite element pairs not satisfying the inf-sup condition. Under the uniqueness condition, error analyses for both algorithms are given. Numerical results are reported to demonstrate the effectiveness of the simple and Newton scheme.

APPLICATION OF STOCHASTIC FINITE ELEMENT METHOD TO STRENGTH AND STABILITY ANALYSIS OF EARTH DAMS

This paper applies the stochastic finite element method to analyse the statistics of stresses in earth dams and assess the safety and reliability of the dams. Formulations of the stochastic finite element method are briefly reviewed and the procedure for assessing dam's strength and stability is described. As an example, a detailed analysis for an actual dam Nululin dam is performed. A practical method for studying built-dams based on the prototype observation data is described.

A Research on Competitiveness of Guangxi City——Based on System Clustering Method and Principal Component Analysis Method

A total of 10 indices of regional economic development in Guangxi are selected.According to the relevant economic data,regional economic development in Guangxi is analyzed by using System Clustering Method and Principal Component Analysis Method.Result shows that System Clustering Method and Principal Component Analysis Method have revealed similar results analysis of economic development level.Overall economic strength of Guangxi is weak and Nanning has relatively high scores of factors due to its advantage of the political,economic and cultural center.Comprehensive scores of other regions are all lower than 1,which has big gap with the development of Nanning.Overall development strategy points out that Guangxi should accelerate the construction of the Ring Northern Bay Economic Zone,create a strong logistics system having strategic significance to national development,use the unique location advantage and rely on the modern transportation system to establish a logistics center and business center connecting the hinterland and the Asean Market.Based on the problems of unbalanced regional economic development in Guangxi,we should speed up the development of service industry in Nanning,construct the circular economy system of industrial city,and accelerate the industrialization process of tourism city in order to realize balanced development of regional economy in Guangxi,China.

A search for evidence of small-scale inhomogeneities in dense cores from line profile analysis

In order to search for intensity fluctuations on the HCN（1-0） and HCO＋（1-0） line pro- files, which could arise due to possible small-scale inhomogeneous structure, long-term observations of high-mass star-forming cores S140 and S199 were carried out. The data were processed by the Fourier filtering method. Line temperature fluctuations that exceed the noise level were detected. Assuming the cores consist of a large number of randomly moving small thermal fragments, the total number of frag- ments is - 4 × 106 for the region with linear size - 0.1 pc in S140 and - 106 for the region with linear size - 0.3 pc in S 199. Physical parameters of fragments in S 140 were obtained from detailed modeling of the HCN emission in the framework of the clumpy cloud model.

Determination of Harmful Elements and Analysis of Pollution Level in Lysimachia christinae

[Objectives]To detect content of Pb,Cd,Hg,As,Cu,Zn,and Cr in Lysimachia christinae,and to analyze the pollution level.[Methods]Seven kinds of elements in L.christinae were determined by Inductively coupled plasma mass spectrometry and analyzed by single index and comprehensive index.[Results]The seven heavy metal elements showed good linearity in their respective concentration ranges.The recoveries of the samples were 84.5%-109.5%,and the RSD values were 2.30%-5.10%.Comparing the measured results of heavy metal elements with the limit values stipulated in the 2020 edition of the Chinese Pharmacopoeia and other standards,the Cr element in 19 batches of samples exceeded the standard,and the Zn element in 7 batches of samples exceeded the standard.The exceeding rates were 100.0%and 36.8%,respectively;the content of other heavy metal elements did not exceed the standard.The order of individual index from large to small was Cr,Zn,Cd,Hg,Cu,As,and Pb,and the average comprehensive pollution level was mild pollution and above.[Conclusions]L.christinae was mainly polluted by Cr,followed by Zn;this study can provide basic data for drafting of the limit standard for heavy metal elements in L.christinae.

Example-based super-resolution for single-image analysis from the Chang'e-1 Mission

Due to the low spatial resolution of images taken from the Chang＇e-1 （CE-I） orbiter, the details of the lunar surface are blurred and lost. Considering the limited spatial resolution of image data obtained by a CCD camera on CE-1, an example-based super-resolution （SR） algorithm is employed to obtain high- resolution （HR） images. SR reconstruction is important for the application of image data to increase the resolution of images. In this article, a novel example-based algorithm is proposed to implement SR reconstruction by single-image analysis, and the computational cost is reduced compared to other example-based SR methods. The results show that this method can enhance the resolution of images using SR and recover detailed information about the lunar surface. Thus it can be used for surveying HR terrain and geological features. Moreover, the algorithm is significant for the HR processing of remotely sensed images obtained by other imaging systems.

Time-resolved spectral analysis of prompt emission from long gamma-ray bursts with GeV emission

We performed detailed time-resolved spectroscopy of bright tong gamma- ray bursts （GRBs） which show significant GeV emissions （GRB 080916C, GRB 090902B and GRB 090926A）. In addition to the standard Band model, we also use a model consisting of a black body and a power law to fit the spectra. We find that for the latter model there are indications of an additional soft component in the spectra. While previous studies have shown that such models are required for GRB 090902B, here we find that a composite spectral model consisting of two blackbodies and a power law adequately fits the data of all the three bright GRBs. We investigate the evolution of the spectral parameters and find several interesting features that appear in all three GRBs, like （a） temperatures of the blackbodies are strongly correlated with each other, （b） fluxes in the black body components are strongly correlated with each other, （c） the temperatures of the black body trace the profile of the individual pulses of the GRBs, and （d） the characteristics of power law components like the spectral index and the delayed onset bear a close similarity to the emission characteristics in the GeV regions. We discuss the implications of these results and the possibility of identifying the radiation mechanisms during the prompt emission of GRBs.

Optical fiber positioning based on four-quadrant detector with Gaussian fitting method

With the development of large-scale spectral surveys, fiber positioning technology has been developing rapidly. Because of the performance advantages of a four-quadrant（4Q） detector, a fiber positioning and real-time monitoring system based on the 4Q detector is proposed. The detection accuracy of this system is directly determined by the precision of the center of the spot. A Gaussian fitting algorithm based on the 4Q detector is studied and applied in the fiber positioning process to improve the calculated accuracy of the spot center. The relationship between the center position of the incident spot and the detector output signal is deduced. An experimental platform is built to complete the simulated experiment. Then we use the Gaussian fitting method to process experimental data, compare the fitting value with the theoretical one and calculate the corresponding error.

Wavelet Analysis of Several Important Periodic Properties in the Relative Sunspot Numbers

We investigate the wavelet transform of yearly mean relative sunspot number series from 1700 to 2002. The curve of the global wavelet power spectrum peaks at 11-yr, 53-yr and 101-yr periods. The evolution of the amplitudes of the three periods is studied. The results show that around 1750 and 1800, the amplitude of the 53-yr period was much higher than that of the the 11-yr period, that the ca. 53-yr period was apparent only for the interval from 1725 to 1850, and was very low after 1850, that around 1750, 1800 and 1900, the amplitude of the 101-yr period was higher than that of the 11-yr period and that, from 1940 to 2000, the 11-yr period greatly dominates over the other two periods.

An explicit finite volume element method for solving characteristic level set equation on triangular grids

Level set methods are widely used for predicting evolutions of complex free surface topologies,such as the crystal and crack growth,bubbles and droplets deformation,spilling and breaking waves,and two-phase flow phenomena.This paper presents a characteristic level set equation which is derived from the two-dimensional level set equation by using the characteristic-based scheme.An explicit finite volume element method is developed to discretize the equation on triangular grids.Several examples are presented to demonstrate the performance of the proposed method for calculating interface evolutions in time.The proposed level set method is also coupled with the Navier-Stokes equations for two-phase immiscible incompressible flow analysis with surface tension.The Rayleigh-Taylor instability problem is used to test and evaluate the effectiveness of the proposed scheme.

改进的FA-FCE模型在矿井水质评价中的应用

酸性矿井水会对水环境造成严重污染,对遭受污染的矿井水质进行评价是矿山环境保护与治理的重要前提。因此,以贵州省内的酸性矿井水分布区为研究区,采用因子分析(FA)、模糊综合评价法(FCE)和加权平均法,并引入级别特征值构建了FA-FCE水质评价模型,对矿井水质和水环境质量进行综合评价。结果显示,所评价的水样中V类水的占比达到70.37%,水质整体偏向于V类水,各地区的平均级别特征指数均大于2,矿井水水体环境遭受污染的程度较高。相较于传统的评价模型,文中提出的水质评价模型在选取评价指标及权重分配等方面有显著的优势,并综合考虑了所有评价指标在整体评价中的影响,使得评价结果更加科学合理。

Wavelet Analysis of Space Solar Telescope Images

The scientific satellite SST (Space Solar Telescope) is an important research project strongly supported by the Chinese Academy of Sciences. Every day, SST acquires 50 GB of data (after processing) but only 10GB can be transmitted to the ground because of limited time of satellite passage and limited channel volume. Therefore, the data must be compressed before transmission. Wavelets analysis is a new technique developed over the last 10 years, with great potential of application. We start with a brief introduction to the essential principles of wavelet analysis, and then describe the main idea of embedded zerotree wavelet coding, used for compressing the SST images. The results show that this coding is adequate for the job.

Numerical analysis and evaluation of groundwater recession in a flood detention basin

This study analyzes the groundwater environment in the Yangzhuang flood detention basin in Henan Province,China.A numerical model of groundwater flow is established based on the hydrogeological conditions in the basin and changes of groundwater level in the flood detention basin under flood detention and recession conditions.The results show that during flood diversion and storage,the groundwater level in the basin rises,mainly in four flood detention zones,with a maximum rise of 1.0 m.After the floodwater recedes,the groundwater level slowly drops in the detention basin along with flood discharge,finally returning to its original level fifty days later.This study indicates that groundwater recession in the flood detention basin is a slow process,where the rise of groundwater level may cause environmental problems such as soil swamping.

Weekly inter-technique combination of SLR,VLBI,GPS and DORIS at the solution level

Constructing and maintaining a stable terrestrial reference frame （TRF） is one of the key objectives of fundamental astronomy and geodesy. The datum realization for all the global TRF versions, such as ITRF2014 and its predecessor ITRF2008, assumes linear time evolution for transformation parameters and then imposes some conditions on these Helmert transformation parameters. In this paper, we investigate a new approach, which is based on weekly estimation of station positions and Helmert transformation parameters from a combination of the solutions of four space-geodetic techniques, i.e., Satellite Laser Ranging （SLR）, Very Long Baseline Interferometry （VLBI）, Global Positioning System （GPS） and Doppler Orbitography and Radiopositioning Integrated by Satellite （DORIS）. For this study, an interval of one week is chosen because the arc length of the SLR solutions is seven days. The major advantage of this weekly estimated reference frame is that both the non-linear station motions and the non-linear origin motion are implicitly taken into account. In order to study the non-linear behavior of station motions and physical parameters, ITRF2008 is used as a reference. As for datum definition of weekly reference frame, on one hand SLR is the unique technique to realize the origin and determine the scale together with VLBI, and on the other hand the orientation is realized via no net rotation with respect to ITRF2005 on a subset of core stations. Given the fact that without enough collocations an inter-technique combined TRF could not exist, the selection and relative weight of local ties surveyed at co-location sites are critical issues. To get stable results, we first assume that, if there were no events such as equipment changes between the measurement epoch of the local tie and that of the space- geodetic solution, the relative position between the two co-located stations should be invariant and this local tie could be used for computing the inter-technique combined reference flame in those weeks during the stable period of this tie. The resulting time series of both station positions and transformation parameters are studied in detail and are compared with ITRF2008. The residual station positions in the weekly combined reference frame are usually in the range of two millimeters without any periodic characteristic, but the residual station positions, when subtracting the regularized station position in ITRF2008, may reach a magnitude of a few centimeters and seem to have a significant annual signal. The physical parameter series between the weekly reference frame and ITRF2008 also show the obvious existence of an annual signal and reach a magnitude of one centimeter for origin motion and two parts per billion （ppb） for scale.

Jacobi-Sobolev Orthogonal Polynomialsand Spectral Methods for Elliptic Boundary Value Problems

Generalized Jacobi polynomials with indexes α,β∈ R are introduced and some basic properties are established. As examples of applications,the second- and fourth-order elliptic boundary value problems with Dirichlet or Robin boundary conditions are considered,and the generalized Jacobi spectral schemes are proposed. For the diagonalization of discrete systems,the Jacobi-Sobolev orthogonal basis functions are constructed,which allow the exact solutions and the approximate solutions to be represented in the forms of infinite and truncated Jacobi series. Error estimates are obtained and numerical results are provided to illustrate the effectiveness and the spectral accuracy.

中国城市规划顶层设计的演化特征研究——基于中央政策(1956-2020年)的文本分析

梳理中国城市规划发展进程是推动实现中国式现代化城市发展目标的重要基础。构建城市规划“决策—实施—组织”三维分析框架,采用文本分析法,对中央政府在1956-2020年期间颁布的城市规划政策进行量化分析,揭示城市规划顶层设计的演化特征。研究发现,城市规划决策的目标确定性不断增强、民主化水平有明显提升,但规范化、科学化水平仍需加强;近年来城市规划实施更加凸显控制标准化、监督常态化;城市规划顶层组织的职能长期处于“碎片化”,部门合作水平不高。未来要继续加强城市规划的制度化建设,尤其要重视组织职能的完整性和集中性,从根本上提升城市规划的现代化水平。

基于控制关系模型的CTCS-3级列控系统功能安全分析方法

本文给出CTCS-3级列控系统中组件控制行为的形式化定义,并针对控制行为的时序关系,提出控制行为时序逻辑。以此时序逻辑为基础,给出控制关系模型的形式化定义,使用控制关系模型对列控系统中的控制行为关系进行刻画。利用深度优先搜索的方式,对系统的控制关系模型进行分析,实现STPA(System-Theoretic Process Analysis)过程中不恰当控制行为的自动化辨识。以CTCS-3级列控系统的RBC交接场景为例,使用上述基于控制关系模型的STPA方法对列控系统的功能安全进行分析。分析过程表明利用形式化的控制关系模型扩展STPA的方法适用于CTCS-3级列控系统的功能安全分析。