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.

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.

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.

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.

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.

Adaptive semi-empirical model for non-contact atomic force microscopy

Non-contact atomic force microscope is a powerful tool to investigate the surface topography with atomic resolution.Here we propose a new approach to estimate the interaction between its tips and samples,which combines a semi-empirical model with density functional theory(DFT)calculations.The generated frequency shift images are consistent with the experiment for mapping organic molecules using CuCO,Cu,CuCl,and CuO_(x)tips.This approach achieves accuracy close to DFT calculation with much lower computational cost.

An improved semi-empirical friction model for gas-liquid two-phase flow in horizontal and near horizontal pipes

Pressure drop and liquid hold-up are two very important fluid flow parameters in design and control of multiphase flow pipelines.Friction factors play an important role in the accurate calculation of pressure drop.Various empirical and semi-empirical closure relations exist in the literature to calculate the liquid-wall,gas-wall and interfacial friction in two-phase pipe flow.However most of them are empirical correlations found under special experimental conditions.In this paper by modification of a friction model available in the literature,an improved semiempirical model is proposed.The proposed model is incorporated in the two-fluid correlations under equilibrium conditions and solved.Pressure gradient and velocity profiles are validated against experimental data.Using the improved model,the pressure gradient deviation from experiments diminishes by about 3%;the no-slip condition at the interface is satisfied and the velocity profile is predicted in better agreement with the experimental data.

Simulation of a DI Diesel Engine Performance Fuelled on Biodiesel Using a Semi-Empirical 0D Model

Diesel engines have proven over the years important in terms of efficiency and fuel consumption to power generation ratio. Many research works show the potential of biodiesel as a substitute for conventional gasoil. Mainly, previous and recent researches have focused on experimental investigation of diesel engine performance fuelled by biodiesel. Researches on the mathematical description of diesel engine process running on biodiesel are scarce, and mostly about chemical and thermodynamic description of the combustion process of biodiesel rather than performance studies. This work describes a numerical investigation on the performance analysis of a diesel engine fuelled by palm oil biodiesel. The numerical investigation was made using a semi empirical 0D model based on Wiebe’s and Watson’s model which was implemented via the open access numerical calculation software Scilab. The model was validated first by comparing with experimental pressure and performance data of a one cylinder engine at rated speed and secondly by comparing with a six cylinders engine performance data at various crankshaft rotational speeds. Simulations were then made to analyze the engine performance when running on biodiesel. The calculations were made at constant combustion duration and constant coefficient of excess air. Results showed that the model matches the overall experimental data, such as the power output and peak cylinder pressure. The ignition delay was somehow underestimated by the model for the first experiment, which caused a slight gap on in cylinder pressure curve, whereas it predicted the average ignition delay fairly well for the second set of validation. The simulations of engine performance when running on biodiesel confirmed results obtained in previous experimental researches on biodiesel. The model will be further investigated for engine control when shifting to biodiesel fuel.

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.

A comparison study on structure-function relationship of polysaccharides obtained from sea buckthorn berries using different methods:antioxidant and bile acid-binding capacity

In this study,the structural characters,antioxidant activities and bile acid-binding ability of sea buckthorn polysaccharides(HRPs)obtained by the commonly used hot water(HRP-W),pressurized hot water(HRP-H),ultrasonic(HRP-U),acid(HRP-C)and alkali(HRP-A)assisted extraction methods were investigated.The results demonstrated that extraction methods had significant effects on extraction yield,monosaccharide composition,molecular weight,particle size,triple-helical structure,and surface morphology of HRPs except for the major linkage bands.Thermogravimetric analysis showed that HRP-U with filamentous reticular microstructure exhibited better thermal stability.The HRP-A with the lowest molecular weight and highest arabinose content possessed the best antioxidant activities.Moreover,the rheological analysis indicated that HRPs with higher galacturonic acid content and molecular weight showed higher viscosity and stronger crosslinking network(HRP-C,HRP-W and HRP-U),which exhibited stronger bile acid binding capacity.The present findings provide scientific evidence in the preparation technology of sea buckthorn polysaccharides with good antioxidant and bile acid binding capacity which are related to the structure affected by the extraction methods.