Studying the Nuclear Structure of Some Target Nuclei Used for Radiotherapy Nuclei Production by Using Skyrme-Hartree-Fock Method

The nuclear structure for some target nuclei namely: 32S, 58Ni, 89Y, 90Zr, 100Mo and 197Au used for production of the therapeutic radionuclides;32P, 58Co, 89Sr, 90Y, 99Mo, 100Tc, 197Pt and 197Hg has been investigated using Skyrme-Hartree-Fock method based on Skyrme effective two-body interaction. For these purpose, we have calculated the various nuclear densities, the corresponding root mean square radii and nuclear binding energies. The density dependent initial neutron and proton exciton numbers have been also calculated which give the ability to investigate the neutron and proton induced reaction cross-sections for these target nuclei using hybrid model for pre-equilibrium nuclear reactions. The calculated results are compared with available experimental data.

Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

The central importance of quantum chemistry is to obtain solutions of the Schr?dinger equation for the accurate determination of the properties of atomic and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and polyatomic molecules, using Self Consistent Field method (SCF). The application of quantum chemical methods in the study and planning of bioactive compounds has become a common practice nowadays. From the point of view of planning it is important to note, when it comes to the use of molecular modeling, a collective term that refers to methods and theoretical modeling and computational techniques to mimic the behavior of molecules, not intend to reach a bioactive molecule simply through the use of computer programs. The choice of method for energy minimization depends on factors related to the size of the molecule, parameters of availability, stored data and computational resources. Molecular models generated by the computer are the result of mathematical equations that estimate the positions and properties of the electrons and nuclei, the calculations exploit experimentally, the characteristics of a structure, providing a new perspective on the molecule. In this work we show that studies of Highest Occupied Molecular Orbital Energy (HOMO), Low Unoccupied Molecular Orbital Energy (LUMO) and Map of molecular electrostatic potential (MEP) using Hatree-Fock method with different basis sets (HF/3-21G*, HF/3-21G**, HF/6-31G, HF/6-31G*, HF/6-31G** and HF/6-311G), that are of great importance in modern chemistry, biochemistry, molecular biology, and other fields of knowledge of health sciences. In order to obtain a significant correlation, it is essential that the descriptors are used appropriately. Thus, the quantum chemical calculations are an attractive source of new molecular descriptors that can, in principle, express all the geometrical and electronic properties of molecules and their interactions with biological receptor.

Insight Into the Separation-of-Variable Methods for the Closed-Form Solutions of Free Vibration of Rectangular Thin Plates

The separation-of-variable(SOV)methods,such as the improved SOV method,the variational SOV method,and the extended SOV method,have been proposed by the present authors and coworkers to obtain the closed-form analytical solutions for free vibration and eigenbuckling of rectangular plates and circular cylindrical shells.By taking the free vibration of rectangular thin plates as an example,this work presents the theoretical framework of the SOV methods in an instructive way,and the bisection–based solution procedures for a group of nonlinear eigenvalue equations.Besides,the explicit equations of nodal lines of the SOV methods are presented,and the relations of nodal line patterns and frequency orders are investigated.It is concluded that the highly accurate SOV methods have the same accuracy for all frequencies,the mode shapes about repeated frequencies can also be precisely captured,and the SOV methods do not have the problem of missing roots as well.

Estimation of Chloride Diffusivity in Hydrated Tricalcium Silicate Using a Hydration-Diffusion Integrated Method

This study aims to develop a chloride diffusion simulation method that considers the hydration microstructure and pore solution properties during the hydration of tricalcium silicate(C3S).The method combines the hydration simulation,thermodynamic calculation,and finite element analysis to examine the effects of pore solution,including effect of electrochemical potential,effect of chemical activity,and effect of mechanical interactions between ions,on the chloride effective diffusion coefficient of hydrated C3S paste.The results indicate that the effect of electrochemical potential on chloride diffusion becomes stronger with increasing hydration age due to the increase in the content of hydrated calcium silicate;as the hydration age increases,the effect of chemical activity on chloride diffusion weakens when the number of diffusible elements decreases;the effect of mechanical interactions between ions on chloride diffusion decreases with the increase of hydration age.

Structural Modal Parameter Recognition and Related Damage Identification Methods under Environmental Excitations: A Review

Modal parameters can accurately characterize the structural dynamic properties and assess the physical state of the structure.Therefore,it is particularly significant to identify the structural modal parameters according to the monitoring data information in the structural health monitoring(SHM)system,so as to provide a scientific basis for structural damage identification and dynamic model modification.In view of this,this paper reviews methods for identifying structural modal parameters under environmental excitation and briefly describes how to identify structural damages based on the derived modal parameters.The paper primarily introduces data-driven modal parameter recognition methods(e.g.,time-domain,frequency-domain,and time-frequency-domain methods,etc.),briefly describes damage identification methods based on the variations of modal parameters(e.g.,natural frequency,modal shapes,and curvature modal shapes,etc.)and modal validation methods(e.g.,Stability Diagram and Modal Assurance Criterion,etc.).The current status of the application of artificial intelligence(AI)methods in the direction of modal parameter recognition and damage identification is further discussed.Based on the pre-vious analysis,the main development trends of structural modal parameter recognition and damage identification methods are given to provide scientific references for the optimized design and functional upgrading of SHM systems.

Effects of spatial heterogeneity on pseudo-static stability of coal mine overburden dump slope,using random limit equilibrium and random finite element methods:A comparative study

Sudden and unforeseen seismic failures of coal mine overburden(OB)dump slopes interrupt mining operations,cause loss of lives and delay the production of coal.Consideration of the spatial heterogeneity of OB dump materials is imperative for an adequate evaluation of the seismic stability of OB dump slopes.In this study,pseudo-static seismic stability analyses are carried out for an OB dump slope by considering the material parameters obtained from an insitu field investigation.Spatial heterogeneity is simulated through use of the random finite element method(RFEM)and the random limit equilibrium method(RLEM)and a comparative study is presented.Combinations of horizontal and vertical spatial correlation lengths were considered for simulating isotropic and anisotropic random fields within the OB dump slope.Seismic performances of the slope have been reported through the probability of failure and reliability index.It was observed that the RLEM approach overestimates failure probability(P_(f))by considering seismic stability with spatial heterogeneity.The P_(f)was observed to increase with an increase in the coefficient of variation of friction angle of the dump materials.Further,it was inferred that the RLEM approach may not be adequately applicable for assessing the seismic stability of an OB dump slope for a horizontal seismic coefficient that is more than or equal to 0.1.

Design of Voltage Equalization Circuit and Control Method for Lithium-ion Battery Packs

The active equalization of lithium-ion batteries involves transferring energy from high-voltage cells to low-voltage cells,ensuring consistent voltage levels across the battery pack and maintaining safety.This paper presents a voltage balancing circuit and control method.First,a single capacitor method is used to design the circuit topology for energy transfer.Next,real-time voltage detection and control are employed to balance energy between cells.Finally,simulation and experimental results demonstrate the effectiveness of the proposed method,achieving balanced voltages of 3.97 V from initial voltages of 4.10,3.97,and 3.90 V.The proposed circuit is simple,reliable,and effectively prevents overcharge and overdischarge.

An Improved Local RBF Collocation Method for 3D Excavation Deformation Based on Direct Method and Mapping Technique

Since the plasticity of soil and the irregular shape of the excavation,the efficiency and stability of the traditional local radial basis function(RBF)collocation method(LRBFCM)are inadequate for analyzing three-dimensional(3D)deformation of deep excavation.In this work,the technique known as the direct method,where the local influence nodes are collocated on a straight line,is introduced to optimize the LRBFCM.The direct method can improve the accuracy of the partial derivative,reduce the size effect caused by the large length-width ratio,and weaken the influence of the shape parameters on the LRBFCM.The mapping technique is adopted to transform the physical coordinates of a quadratic-type block to normalized coordinates,in which the deformation problem can easily be solved using the direct method.The stability of the LRBFCM is further modified by considering the irregular shape of 3D excavation,which is divided into several quadratic-type blocks.The soil’s plasticity is described by the Drucker-Prager(D-P)model.The improved LRBFCM is integrated with the incremental method to analyze the plasticity.Five different examples,including strip excavations and circular excavations,are presented to validate the proposed approach’s efficiency.

Assessment of leachate-contaminated clays using experimental and artificial methods

The investigation of leachate-contaminated clay(LCC)is essential for landfill engineering assessment and achievement of sustainable development goals.Several static and dynamic laboratory tests,including unconfined compressive strength(UCS),California bearing ratio(CBR),and cyclic simple shear,are conducted.Cyclic simple shear experiments on LCCs were performed to evaluate the damping and shear modulus.The investigated factors are vertical load(VL),leachate content(LC),frequency(F),and shear strain(ShS)for LCC.Forensic-based investigation optimization(FBIO)and equilibrium optimizer algorithm(EOA)were utilized in addition to multiple types of ensemble models,including adaptive boosting(ADB),gradient boosting regression tree(GBRT),extreme gradient boosting(XGB) and random forest(RF).The comparison of the methods showed that GBRT-FBIO and XGB-EOA models outperformed other models for shear modulus and damping of LCC.The p-value less than 0.0001 shows the significance of the used models in the response surface methodology(RSM)method.

Hollow cerium nanoparticles synthesized by one-step method for multienzyme activity to reduce colitis in mice

BACKGROUND Inflammatory bowel disease(IBD)is a common chronic intestinal inflammatory disease.High oxidative stress is a treatment target for IBD.Cerium oxide(CeO2)nanomaterials as nanozymes with antioxidant activity are potential drugs for the treatment of colitis.AIM To synthesize hollow cerium(H-CeO2)nanoparticles by one-step method and to validate the therapeutic efficacy of H-CeO2 in IBD.METHODS H-CeO2 was synthesized by one-step method and examined its characterization and nanoenzymatic activity.Subsequently,we constructed dextran sulfate so-dium(DSS)-induced colitis in mice to observe the effects of H-CeO2 on colonic inflammation.The effects of H-CeO2 on colon inflammation and reactive oxygen species(ROS)levels in IBD mice were detected by hematoxylin and eosin staining and dichlorofluorescein diacetate staining,respectively.Finally,the biological sa-fety of H-CeO2 on mice was evaluated by hematoxylin and eosin staining,blood routine,and blood biochemistry.RESULTS H-CeO2 nanoparticles prepared by the one-step method were uniform,monodi-sperse and hollow.H-CeO2 had a good ability to scavenge ROS,∙OH and∙OOH.H-CeO2 reduced DSS-induced decreases in body weight and colon length,colonic epithelial damage,inflammatory infiltration,and ROS accumulation.H-CeO2 administration reduced the disease activity index of DSS-induced animals from about 8 to 5.H-CeO2 had no significant effect on body weight,total platelet count,hemoglobin,white blood cell,and red blood cell counts in healthy mice.No significant damage to major organs was observed in healthy mice following H-CeO2 administration.CONCLUSION The one-step synthesis of H-CeO2 nanomaterials had good antioxidant activity,biosafety,and inhibited deve-lopment of DSS-induced IBD in mice by scavenging ROS.

Retrospective comparative study of different surgical methods for gastric ulcer perforation:Efficacy and postoperative complications

BACKGROUND Gastric ulcer perforation is a critical condition that can lead to significant morbidity and mortality if not promptly addressed.It is often the result of chronic peptic ulcer disease,which is characterized by a breach in the gastric wall due to ulceration.Surgical intervention is essential for managing this life-threatening complication.However,the optimal surgical technique remains debatable among clinicians.Various methods have been employed,including simple closure,omental patch repair,and partial gastrectomy,each with distinct advantages and disadvantages.Understanding the comparative efficacy and postoperative outcomes of these techniques is crucial for improving patient care and surgical decision-making.This study addresses the need for a comprehensive analysis in this area.AIM To compare the efficacy and postoperative complications of different surgical methods for the treatment of gastric ulcer perforation.METHODS A retrospective analysis was conducted on 120 patients who underwent surgery for gastric ulcer perforation between September 2020 and June 2023.The patients were divided into three groups based on the surgical method:Simple closure,omental patch repair,and partial gastrectomy.The primary outcomes were the operative success rate and incidence of postoperative complications.Secondary outcomes included the length of hospital stay,recovery time,and long-term quality of life.RESULTS The operative success rates for simple closure,omental patch repair,and partial gastrectomy were 92.5%,95%,and 97.5%,respectively.Postoperative complications occurred in 20%,15%,and 17.5%of patients in each group,respectively.The partial gastrectomy group showed a significantly longer operative time(P<0.001)but the lowest rate of ulcer recurrence(2.5%,P<0.05).The omental patch repair group demonstrated the shortest hospital stay(mean 7.2 days,P<0.05)and fastest recovery time.CONCLUSION While all three surgical methods showed high success rates,omental patch repair demonstrated the best overall outcomes,with a balance of high efficacy,low complication rates,and shorter recovery time.However,the choice of the surgical method should be tailored to individual patient factors and the surgeon’s expertise.

Towards a blank design method for manufacturing big-tapered profiled ring disk by spinning-rolling process

The big-tapered profiled ring disk is a key component of engines for rockets and missiles.A new forming technology,as called spinning-rolling process,has been proposed previously for the high performance,high efficiency and low-cost manufacturing of the component.Blank design is the key part of plastic forming process design.For spinning-rolling process,the shape and size of the blank play a crucial role in process stability,deformation behavior and dimensional accuracy.So this work proposes a blank design method to determine the geometry structure and sizes of the blank.The mathematical model for calculating the blank size has been deduced based on volume conservation and neutral layer length invariance principle.The FE simulation and corresponding trial production of an actual big-tapered profiled ring disk show that the proposed blank design method is applicative.In order to obtain a preferred blank,the influence rules of blank size determined by different deformation degrees(rolling ratio k)on the spinning-rolling process are revealed by comprehensive FE simulations.Overall considering the process stability,circularity of the deformed ring disk and forming forces,a reasonable range of deformation degree(rolling ratio k)is recommended for the blank design of the new spinning-rolling process.

Sensitivity Analysis of Structural Dynamic Behavior Based on the Sparse Polynomial Chaos Expansion and Material Point Method

This paper presents a framework for constructing surrogate models for sensitivity analysis of structural dynamics behavior.Physical models involving deformation,such as collisions,vibrations,and penetration,are devel-oped using the material point method.To reduce the computational cost of Monte Carlo simulations,response surface models are created as surrogate models for the material point system to approximate its dynamic behavior.An adaptive randomized greedy algorithm is employed to construct a sparse polynomial chaos expansion model with a fixed order,effectively balancing the accuracy and computational efficiency of the surrogate model.Based on the sparse polynomial chaos expansion,sensitivity analysis is conducted using the global finite difference and Sobol methods.Several examples of structural dynamics are provided to demonstrate the effectiveness of the proposed method in addressing structural dynamics problems.

基于实稳定方法的原子核单粒子共振相对论Hartree-Fock模型

利用坐标空间的实稳定方法,在相对论Hartree-Fock(RHF)理论框架下发展了原子核单粒子共振态结构模型.具体以^(120)Sn的低激发中子共振态为例,探讨了交换项在影响共振能量、宽度以及自旋-轨道劈裂等性质中的作用.相较于一般的相对论平均场(RMF)理论,RHF中交换项的引入改变了核介质中有效核力的动力学平衡机制,进而影响共振态单粒子势的描述.对于一般的宽共振态,这可能导致相对更低的共振能量和更小的共振宽度.此外,对^(120)Sn共振态中νi_(13/2)与νi_(11/2)自旋伙伴态,还分析了交换项对其自旋-轨道劈裂的相关效应.与束缚态情形相比,共振态中自旋伙伴态的波函数可能存在显著区别,单粒子有效势与能量也相应发生改变.结果表明,不仅自旋-轨道相互作用,单粒子有效势中其他成分也是影响共振态自旋-轨道劈裂的重要因素.

Isospin-dependent relativistic microscopic optical potential in the Dirac Brueckner-Hartree-Fock method

The relativistic microscopic optical potential in the asymmetric nuclear matter is studied in the framework of the Dirac Brueckner-Hartree-Fock method. A new decomposition of the Dirac structure of the nuclear self-energy in nuclear matter is adopted. The self-energy of a nucleon with E > 0 in nuclear matter is calculated with the G matrix in the Hartree-Fock approach. The optical potential of a nucleon in the nuclear medium is identified with the nucleon self-energy. The energy and asymmetric parameter dependence of the relativistic optical potentials for proton and neutron are discussed. The resulting Schroedinger equivalent potentials have reasonable behaviors of the energy dependence. The asymmetric parameter dependence of relativistic optical potentials and Schroedinger potentials are emphasized.

Continuum Skyrme Hartree-Fock-Bogoliubov theory with Green’s function method for neutron-rich Ca,Ni,Zr,and Sn isotopes

The possible exotic nuclear properties in the neutron-rich Ca,Ni,Zr,and Sn isotopes are examined with the continuum Skyrme Hartree-Fock-Bogoliubov theory in the framework of the Green’s function method.The pairing correlation,the couplings with the continuum,and the blocking effects for the unpaired nucleon in odd-A nuclei are properly treated.The Skyrme interaction SLy4 is adopted for the ph channel and the density-dependentinteraction is adopted for the pp chan-nel,which well reproduce the experimental two-neutron separation energies S_(2n)and one-neutron separation energies Sn.It is found that the criterion S_(n)>0 predicts a neutron drip line with neutron numbers much smaller than those for S_(2n)>0.Owing to the unpaired odd neutron,the neutron pairing energies−E_(pair)in odd-A nuclei are much lower than those in the neighbor-ing even-even nuclei.By investigating the single-particle structures,the possible halo structures in the neutron-rich Ca,Ni,and Sn isotopes are predicted,where sharp increases in the root-mean-square(rms)radii with significant deviations from the traditional rA^(1∕3)rule and diffuse spatial density distributions are observed.Analyzing the contributions of various partial waves to the total neutron densityρlj(r)∕ρ(r)reveals that the orbitals located around the Fermi surface-particularly those with small angular momenta-significantly affect the extended nuclear density and large rms radii.The number of neutrons Nλ(N_(0))occupying above the Fermi surfacen(continuum threshold)is discussed,whose evolution as a function of the mass number A in each isotope is consistent with that of the pairing energy,supporting the key role of the pairing correlation in halo phenomena.

A Review on Sources,Extractions and Analysis Methods of a Sustainable Biomaterial:Tannins

Condensed and hydrolysable tannins are non-toxic natural polyphenols that are a commercial commodity industrialized for tanning hides to obtain leather and for a growing number of other industrial applications mainly to substitute petroleum-based products.They are a definite class of sustainable materials of the forestry industry.They have been in operation for hundreds of years to manufacture leather and now for a growing number of applications in a variety of other industries,such as wood adhesives,metal coating,pharmaceutical/medical applications and several others.This review presents the main sources,either already or potentially commercial of this forestry by-materials,their industrial and laboratory extraction systems,their systems of analysis with their advantages and drawbacks,be these methods so simple to even appear primitive but nonetheless of proven effectiveness,or very modern and instrumental.It constitutes a basic but essential summary of what is necessary to know of these sustainable materials.In doing so,the review highlights some of the main challenges that remain to be addressed to deliver the quality and economics of tannin supply necessary to fulfill the industrial production requirements for some materials-based uses.

Quantum-Mechanical Information Content of Multiples Hartree-Fock Solutions. The Multi-Reference Hartree-Fock Configuration Interaction Method

The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited

The Fourier space restricted Hartree-Fock method for the electronic structure calculation of linear poly(tetrafluoroethylene)

Building on the pioneering work of Jean-Marie Andre and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type con- vergence acceleration methods. That code also takes full advantage of all line-group symmetries to calculate only the minimal set of two-electron integrals and to optimize the computation of the Fock matrix. The present communication reports a bench- mark study of the FT-1D code using polytetrafluoroethylene （PTFE） as a test case. Our results not only confirm the algorith- mic correctness of the code through agreement with other studies where they are applicable, but also show that the use of con- vergence acceleration enables accurate results to be obtained in situations where other widely-used codes （e.g., PLH and Crys- tal） fail. It is also found that full attention to the line-group symmetry of the PTFE polymer leads to an increase of between one and two orders of magnitude in the speed of computation. The new code can therefore be viewed as extending the range of electronic-structure computations for stereoregular polymers beyond the present scope of the successful and valuable code Crystal.

Drilling-based measuring method for the c-φ parameter of rock and its field application

The technology of drilling tests makes it possible to obtain the strength parameter of rock accurately in situ. In this paper, a new rock cutting analysis model that considers the influence of the rock crushing zone(RCZ) is built. The formula for an ultimate cutting force is established based on the limit equilibrium principle. The relationship between digital drilling parameters(DDP) and the c-φ parameter(DDP-cφ formula, where c refers to the cohesion and φ refers to the internal friction angle) is derived, and the response of drilling parameters and cutting ratio to the strength parameters is analyzed. The drillingbased measuring method for the c-φ parameter of rock is constructed. The laboratory verification test is then completed, and the difference in results between the drilling test and the compression test is less than 6%. On this basis, in-situ rock drilling tests in a traffic tunnel and a coal mine roadway are carried out, and the strength parameters of the surrounding rock are effectively tested. The average difference ratio of the results is less than 11%, which verifies the effectiveness of the proposed method for obtaining the strength parameters based on digital drilling. This study provides methodological support for field testing of rock strength parameters.