QSAR Study of Nitrobenzenes’ Toxicity to Tetrahymena Pyriformis Using Semi-empirical Quantum Chemical Methods

The molecular geometries and electronic structures of 30 nitrobenzenes have been calculated by using semi-empirical MO AM1 and PM3 methods. EHOMO, ELUMO, ENHOMO, ENLUMO, AE, QNO2, Qc and V were selected as the structural descriptors. The acute toxicity （-log/C50） of nitrobenzenes to tetrahymena pyriformis along with the above eight structural parameters was used to establish the quantitative structure-activity relationships （QSARs）. The results indicate that the established model based on AM I method is superior to that on PM3 method not only for the stability but also for the predictive powers of the model. Based on AM1 parameters, a further classifying discussion was presented for the study of nitrobenzene toxic mechanism. The results show that the substituents, nitro group and halogen substituents on the aromatic ring are crucial to the chemicals＇ toxicity. For nitrobenzenes without halogen or other substituent, the reduction of nitro group is the main route. However, for those with halogen substituents, their next lowest unoccupied molecular orbital may take part in the toxic action betweeen the chemicals and macromolecules, and ENLUMO has the most important effect on these chemicals＇ toxicity.

Transport properties of a binary mixture of CO_2-N_2 from the pair potential energy functions based on a semi-empirical inversion method

The potential energy snrface of a CO2-N2 mixture is determined by using an inversion method, together with a new collision integral correlation [J. Phys. Chem. R@ Data 19 1179 （1990）]. With the new invert potential, the transport properties of CO2-N2 mixture are presented in a temperature range front 273.15 K to 3273.15 K at low density by employing the Chapman-Enskog scheme and the Wang Chang-Uhlenbeck de Boer theory, consisting of a viscosity coefficient, a thermal conductivity coefficient, a binary diffusion coefficient, and a thermal diffusion factor. The accuracy of the predicted results is estimated to be 2% for viscosity, 5% for thermal conductivity, and 10% for binary diffusion coefficient.

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.

Calculation of Viscosity and Diffusion Coefficients for Two Binary Gaseous Mixtures Using the Semi-empirical Inversion Method

The accurate reduced potential energies for two binary gas mixtures including benzene- methanol and methane-tetrafluoromethane at low density have been obtained by direct inversion of the viscosity collision integral equations. The kinetic theory along with the extended principle of corresponding-states has been used to calculate the viscosity and dif- fusion coefficients over a wide range of temperature and composition. Good agreements between calculated and experimental data are obtained.

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.

Relationships between moment magnitude and fault parameters:theoretical and semi-empirical relationships

Fault parameters are important in earthquake hazard analysis.In this paper,theoretical relationships between moment magnitude and fault parameters including subsurface rupture length,downdip rupture width,rupture area,and average slip over the fault surface are deduced based on seismological theory.These theoretical relationships are further simplified by applying similarity conditions and an unique form is established.Then,combining the simplified theoretical relationships between moment magnitude and fault parameters with seismic source data selected in this study,a practical semi-empirical relationship is established.The seismic source data selected is also to used to derive empirical relationships between moment magnitude and fault parameters by the ordinary least square regression method.Comparisons between semi-empirical relationships and empirical relationships show that the former depict distribution trends of data better than the latter.It is also observed that downdip rupture widths of strike slip faults are saturated when moment magnitude is more than 7.0,but downdip rupture widths of dip slip faults are not saturated in the molnent magnitude rangcs of this study.

Towards a semi-empirical model of the sea ice thickness based on hyperspectral remote sensing in the Bohai Sea

Sea ice thickness is one of the most important input parameters for the prevention and mitigation of sea ice disasters and the prediction of local sea environments and climates. Estimating the sea ice thickness is currently the most important issue in the study of sea ice remote sensing. With the Bohai Sea as the study area, a semiempirical model of the sea ice thickness（SEMSIT） that can be used to estimate the thickness of first-year ice based on existing water depth estimation models and hyperspectral remote sensing data according to an optical radiative transfer process in sea ice is proposed. In the model, the absorption and scattering properties of sea ice in different bands（spectral dimension information） are utilized. An integrated attenuation coefficient at the pixel level is estimated using the height of the reflectance peak at 1 088 nm. In addition, the surface reflectance of sea ice at the pixel level is estimated using the 1 550–1 750 nm band reflectance. The model is used to estimate the sea ice thickness with Hyperion images. The first validation results suggest that the proposed model and parameterization scheme can effectively reduce the estimation error associated with the sea ice thickness that is caused by temporal and spatial heterogeneities in the integrated attenuation coefficient and sea ice surface. A practical semi-empirical model and parameterization scheme that may be feasible for the sea ice thickness estimation using hyperspectral remote sensing data are potentially provided.

Comparative Study among Different Semi-Empirical Models for Soil Salinity Prediction in an Arid Environment Using OLI Landsat-8 Data

Salt-affected soils, caused by natural or human activities, are a common environmental hazard in semi-arid and arid landscapes. Excess salts in soils affect plant growth and production, soil and water quality and, therefore, increase soil erosion and land degradation. This research investigates the performance of five different semi-empirical predictive models for soil salinity spatial distribution mapping in arid environment using OLI sensor image data. This is the first attempt to test remote sensing based semi-empirical salinity predictive models in this area: the Kingdom of Bahrain. To achieve our objectives, OLI data were standardized from the atmosphere interferences, the sensor radiometric drift, and the topographic and geometric distortions. Then, the five semi-empirical predictive models based on the Normalized Difference Salinity Index (NDSI), the Salinity Index-ASTER (SI-ASTER), the Salinity Index-1 (SI-1), the Soil Salinity and Sodicity Index-1 and Index-2 (SSSI-1 and SSSI-2), developed for slight and moderate salinity in agricultural land, were implemented and applied to OLI image data. For validation purposes, a fieldwork was organized and different important spots-locations representing different salinity levels were visited, photographed, and localized using an accurate GPS (σ ≤ ±30 cm). Based on this a priori knowledge of the soil salinity, six validation sites were selected to reflect non-saline, low, moderate, high and extreme salinity classes, descriptive statistics extracted from polygons and/or transects over these sites were used. The obtained results showed that the models based on NDSI, SI-1 and SI-ASTER all failed to detect salinity bounds for both extreme salinity (Sabkhah) and non-saline conditions. In Fact, NDSI and SI-ASTER gave respectively only 35% dS/m and 25% dS/m in extreme salinity validation site, while SI-1 and SI-ASTER indicated 38% dS/m and 39% dS/m in non-saline validation site. Therefore, these three models were deemed inadequate for the study site. However, both SSSI-1 and SSSI-2 allowed a detection of the previous salinity bounds and furthermore described similarly and correctly the urban-vegetation areas and the open-land areas. Their predicted EC is around 10% dS/m for non-saline urban soil, about 25% dS/m for low salinity urban-vegetation soil, approximately 30% to 75% dS/m, respectively, for moderate to high salinity soils. SSSI-2 based semi-empirical salinity models was able to differentiate the high salinity versus extreme salinity in areas where both exist and was very accurate to highlight the pure salt where SSSI-1 has reach saturation for both salinity classes. In conclusion, reliable salinity map was produced using the model based on SSSI-2 and OLI sensor data that allows a better characterization of the soil salinity problem in an Arid Environment.

Application of GC/EIMS in Combination with Semi-Empirical Calculations for Identification and Investigation of Some Volatile Components in Basil Essential Oil

Volatile components in the extracts of basil leaves (Ocimum basilicum L.) were identified by gas chromatography/mass spectrometry (GC/MS) with electron ionization (EI) mode. The major volatile components of basil under investigation are α-pinene, sabinene, β-pinene, d-limonene, eucalyptol, l-linalool and estragole. Electron ionization mass spectra of these compounds have been obtained and investigated. Furthermore, the semi-empirical MNDO [Modified Neglect of Diatomic Overlap] method was used to calculate the thermochemical data for the structural properties of these compounds.

A synthetic semi-empirical physical model of secondary electron yield of metals under E-beam irradiation

Calculations of secondary electron yield（SEY） by physical formula can hardly accord with experimental results precisely. Simplified descriptions of internal electron movements in the calculation and complex surface contamination states of real sample result in notable difference between simulations and experiments. In this paper, in order to calculate SEY of metal under complicated surface state accurately, we propose a synthetic semi-empirical physical model. The processes of excitation of internal secondary electron（SE） and movement toward surface can be simulated using this model.This model also takes into account the influences of incident angle and backscattering electrons as well as the surface gas contamination. In order to describe internal electronic states accurately, the penetration coefficient of incident electron is described as a function of material atom number. Directions of internal electrons are set to be uniform in each angle. The distribution of internal SEs is proposed by considering both the integration convergence and the cascade scattering process.In addition, according to the experiment data, relationship among desorption gas quantities, sample ultimate temperature and SEY is established. Comparing with experiment results, this synthetic semi-empirical physical model can describe the SEY of metal better than former formulas, especially in the aspect of surface contaminated states. The proposed synthetic semi-empirical physical model and presented results in this paper can be helpful for further studying SE emission, and offer an available method for estimating and taking advantage of SE emission accurately.

A semi-empirical formula for evaluating residual strain of soils under earthquake loading

A new semi-empirical formula for evaluating the residual strain of soils under earthquake loading is presented in this paper based on the incremental method and the increment model proposed by the authors.When the incident loading is uniform,the results calculated by the new formula are nearly the same as those by the existing formula.For excitation of the random earthquake loading,the results calculated by the new formula are compared to the results obtained by dynamic triaxial tests.The dynamic triaxial tests had been performed considering different seismic waves,confining stresses, consolidation ratios,and types of cohesive soils.The comparison between the calculated and tested results indicate that the presented formula can efficiently and practically describe the time-dependent process of the soil residual strains under actual seismic loads.