Simulated Method Research Articles

An efficient method for unsteady hydrofoil simulations, based on Non-Linear Dynamic Lifting Line theory

This paper presents a Non-linear Dynamic Lifting Line (NDLL)-based method for analysing hydrofoil vessels in waves. The method is validated, and its utility is demonstrated in a case study.The NDLL accounts for dynamic and 3D effects through a panellized wake and allows the evaluation of the pressure distribution on hydrofoils. Improved models are presented for wake deformation, wake composition, hydrofoil interaction, and the viscous core of vortex wake models. Furthermore, an efficient way of accounting for Green function terms through a matrix interpolation method is presented.Validation is performed by comparison with aerodynamic and hydrodynamic experiments and new 3D RANS simulations. The RANS simulations focus on geometries and operating conditions deemed representative of hydrofoiling fast ferries. Predictions of steady and dynamic lift, drag, wake velocities and cavitation inception are evaluated, and results correspond well with the benchmark data.A simulator framework is introduced, which integrates the hydrodynamic model with kinetics, kinematics, and control system models. This enables analyses of free-running vessels under active control, including assessments of resistance, motions, and the hydrofoil pressure distribution.The case study constitutes a qualitative verification of the simulator and flight control tuning methods, and reveals the possibility of negative added resistance in waves.

Working process and opening characteristics of soft insulator of pulse motor

AbstractIn this paper, a simulation test system for the working process of soft insulation is designed, using equivalent simulated ablation test methods combined with a CCD measuring system and micro electron microscope scanning technology, which can better describe the thermal properties and state of insulation after ablation. At the same time, a test plan for the opening characteristics of the insulator based on different ablation times and different opening structure sizes as the main influencing factors are designed. The experimental results show that the ablation test can well simulate the state of an actual pulse engine compartment after the ablation and the maximum relative error of the ablation rate can be controlled within 5 %. From the influence of ablation time on the opening characteristics of the insulator, it can be seen that the maximum axial deformation of the insulator is different from the relative value of the opening pressure. The radial deformation of the insulator is larger than that of the non‐ablated insulator and larger than the inner diameter of the insulator shell after ablation. From the influence of the size of the opening structure of the insulator (depth of weakening grooves) on the opening characteristics of the insulator, it can be seen that as the weakening groove depth of the compartment deepens, the original pressure change pattern disappears, and the opening pressure and opening time of the insulator decrease significantly.

Profile of eye drops labelling of pharmacies’ prescription service in Surabaya

Background: Drug labelling in prescription services is a critical stage because it contains information about the use of medicines. Objective: This study aimed to discover the drug information listed on the label of the eye drops prescription service at pharmacies in Surabaya. Method: An observational study with a cross-sectional design was used to conduct this research. Data collection was performed with the simulated patient method. The information on the label was examined using a checklist based on the “FIP Guidelines for The Labels of Prescribed Medicines” and the Minister of Health Regulation No. 73 of 2016. Result: Of 138 pharmacies visited in this study, 105 (76%) pharmacies dispensed the drug, and 83 (79%) pharmacies placed a label on the drug. The information that appeared the most was the pharmacy name (100.0%), pharmacy address (95.2%), patient name (90.4%), individual dosage instructions (100.0%), and dispensing date (88.0%). Then, the indicators that appear the least include the product name (9.6%), dosage form (2.4%), amount of drug (4.8%), expiration date (1.2%), and storage instructions (2.4%). Conclusion: Eye drops need to be maintained for their safety and efficacy. Hence, the period after opening needs to be included in the label.

Simulated Annealing Method for the Automated Simulation of DNA Dynamics in the HhaI Protein Binding Site

Solid-state deuterium NMR is well suited to the study of the conformational dynamics of DNA. Deuterium quadrupole echo spectra for a particular motional model can be calculated and matched to the experimental spectrum to extract information on the DNA dynamics; however, doing so can be very time-intensive. The two-axis motion used to model the dynamics of either 2″ or 5′/5″ furanose ring deuteron is particularly complex with up to ten independent variables that can be optimized. Here, we present a program which automates both the input script generation and searches the parameter space for the best fit using a simulated annealing algorithm. The parameter, χ red 2 , provides a relative measure of goodness of fit. This method reduces the overall time to determine the best fit of a line shape to a few days, in most cases, when running on a low-power desktop PC. The automated fitting program presented here can be easily modified to generate input scripts for new models, incorporate a weighting factor to the χ red 2 calculation to emphasize key line shape features, or fit nonsymmetrized data. This adaptable program will make simulation of solid-state deuterium spectra accessible to a broader audience.

General Methods for the Analysis of Physical Properties of Fuels

This article is another in a series of articles focused on introducing general methods for evaluating conventional and alternative fuels. The text presents an overview of the physical properties determined for liquid and gaseous fuels. Additionally, methods for determining these properties are presented. The significance of individual determinations is also discussed. Emphasis is placed particularly on standardized parameters and tests, but in some cases, tests that are not required by the relevant standards are also discussed. The main goal of the article is to provide a comprehensive overview of which physical properties are monitored for each fuel, why these properties are monitored, and what methods are used for this purpose. The article provides an overview of monitored physical properties for liquid and gaseous alternative fuels. Regarding the physical properties, density at 15 °C is practically monitored for all discussed liquid fuels. Only for E95 fuel, the density at 20 °C is prescribed. Kinematic viscosity at 40 °C is monitored for all diesel engine fuels, while there are no prescribed viscosity limits for gasoline fuels. For Jet A-1 fuel, the relevant ASTM standard pre-scribes the maximum value of kinematic viscosity at -20 °C. Distillation characteristics are prescribed for all fuels except E85, E95, rapeseed oil, and FAME. It should be noted that for FAME and fuels based on vegetable oils, the simulated distillation method is often used as a complementary method. Vapor pressure is monitored for fuels containing volatile components, including E5 and E10 gasoline, E85 fuel, and LPG. Seasonal values for vapor pressure are prescribed for E5, E10, and LPG fuels, representing values for summer and winter periods. The vapor pressure of LPG is regulated by the ratio of C3 and C4 hydrocarbons in the mixture. Flash point characterizes the fuel from a fire safety perspective and is determined for petroleum-type fuels (B7-B30, FAME, SMN 30, and paraffinic diesel), as well as for rapeseed oil and E95 fuel. Except for E95 fuel, which is determined using an open cup method, all other fuels use closed cup methods. Lubricity is determined for aviation kerosene, motor diesel fuels B7 and B10, blended motor diesel fuel SMN 30, and paraffinic diesel. Low-temperature properties are determined for petroleum-type fuels, aviation kerosene, and marine fuels. The crystallization point is determined for aviation kerosene. For fuels B7-B30, FAME, SMN 30, and paraffinic diesel, prescribed values include the temperature of wax precipitation and CFPP (Cold Filter Plugging Point).

Delineating Conformational Variability in Small Protein Structures Using Combinatorial Refinement Strategies.

As small protein assemblies and even small proteins are becoming more amenable to cryo-Electron Microscopy (EM) structural studies, it is important to consider the complementary dynamic information present in the data. Current computational strategies are limited in their ability to resolve minute differences among low molecular weight entities. Here, we demonstrate a new combinatorial approach to delineate flexible conformations among small proteins using real-space refinement applications. We performed a meta-analysis of structural data for the SARS CoV-2 Nucleocapsid (N) protein using a combination of rigid-body refinement and simulated annealing methods. For the N protein monomer, we determined three new flexible conformers with good stereochemistry and quantitative comparisons provided new evidence of their dynamic properties. A similar analysis performed for the N protein dimer showed only minor structural differences among the flexible models. These results suggested a more stable view of the N protein dimer than the monomer structure. Taken together, the new computational strategies can delineate conformational changes in low molecular weight proteins that may go unnoticed by conventional assessments. The results also suggest that small proteins may be further stabilized for structural studies through the use of solution components that limit the movement of external flexible regions.

Operating Hedge and Gross Profitability Premium

ABSTRACTWe show theoretically that variable production costs reduce systematic risk of firms' cash flows if capital and variable inputs are complementary in firms' production and input prices are procyclical. In our dynamic model, this operating hedge effect is weaker for more profitable firms, giving rise to a gross profitability premium. Moreover, gross profitability and value factors are distinct and negatively correlated, and their premia are not captured by the capital asset pricing model (CAPM). We estimate the model by simulated method of moments, and find that its main implications for stock returns and cash flow dynamics are quantitatively consistent with the data.

Vibrational Effects on the Acoustic Performance of Multi-Layered Micro-Perforated Metamaterials

Broadband noise reduction over the low–mid frequency range in the building and transportation sectors requires compact lightweight sound absorbers of a typical subwavelength size. The use of multi-layered, closely spaced (micro-)perforated membranes or panels, if suitably optimized, contributes to these objectives. However, their elasticity or modal behaviors often impede the final acoustical performance of the partition. The objective of this study is to obtain insights into the vibrational effects induced by elastic limp membranes or panel volumetric modes on the optimized sound absorption properties of acoustic fishnets and functionally graded partitions (FGP). The cost-efficient global optimization of the partitions’ frequency-averaged dissipation is achieved using the simulated annealing optimization method, while vibrational effects are included through an impedance translation method. A critical coupling analysis reveals how the membranes or panel vibrations redistribute the locations of the Hole-Cavity resonances, as well as their cross-coupling with the panels’ first volumetric mode. It is found that elastic limp micro-perforated membranes broaden the pass-band of acoustic fishnets, while smoothing out the dissipation ripples over the FGP optimization bandwidth. Moreover, the resonance frequency of the first panels mode sets an upper limit to the broadband optimization of FGPs, up to which a high dissipation, high absorption, and low transmission can be achieved.

Analysis of Ice Formation during Start-Up of PEM Fuel Cells at Subzero Temperatures Using Experimental and Simulative Methods

Freeze start is a challenge in the commercialization of PEM fuel cells. In this study, ice formation in cell layers is investigated through experiments and simulations. Segmentation of the fuel cell on the test bench allows to determine the local distributions of current density and high frequency resistance over the active cell area. The location and timing of ice formation are analyzed in the experiments. It is shown that the formation of ice lenses can be detected by local measurements of the high frequency resistances. Then, a multiphysical CFD model is built and validated with the measurements and the commonalities and differences between the model results and the experiments are studied. It is shown that the model determines the freeze start behavior very well in wide operating ranges. Together with the findings from the experimental investigations, the model will finally be used to investigate local ice formation in detail.

Inversion of Rayleigh Wave Dispersion Curve Extracting from Ambient Noise Based on DNN Architecture

The inversion of the Rayleigh wave dispersion curve is a crucial step in obtaining the shear wave velocity (VS) of near-surface structures. Due to the characteristics of being ill-posed and nonlinear, the existing inversion methods presented low efficiency and ambiguity. To address these challenges, we describe a six-layer deep neural network algorithm for the inversion of 1D VS from dispersion curves of the fundamental mode Rayleigh surface waves. Our method encompasses several key advancements: (1) we use a finer layer to construct the 1-D VS model of the subsurface, which can describe a more complex near-surface geology structure; (2) considering the ergodicity and orderliness of strata evolution, the constrained Markov Chain was employed to reconstruct the complex velocity model; (3) we build a practical and complete dispersion curve inversion process. Our model tested the performance using a random synthetic dataset and the influence of different factors, including the number of training samples, learning rate, and the selection of optimal artificial neural network architecture. Finally, the field test dispersion data were used to further verify the method’s effectiveness. Our synthetic dataset proved the diversity and rationality of the random VS model. The results of training and predicting showed higher accuracy and could speed the inversion process (only ~15 s), and we proved the important effect of different factors. The outcomes derived from the application of this technique to the measured dispersion data in the Yellow River Delta exhibit a strong correlation with the outcomes obtained from the integration of the very fast simulated annealing method and the downhill simplex method, as well as the statistically derived shear wave velocity data of the sedimentary layers in the Yellow River Delta. From a long-term perspective, our method can provide an alternative for deriving VS models for complex near-surface structures.

Design of online education model based on migratory bird algorithm under the concept of sustainable development

Abstract The emergence of a new industrial form, online education, has opened up an efficient and convenient learning channel for people. In this paper, the basic process and algorithmic ideas of the migratory bird algorithm are investigated, and the optimization is carried out by using a simulated annealing method for its problem of finding the optimal global solution too slowly, adding the inner loop of SA at each generation of particle swarm update, and improving the fitness value function and update criterion of each particle in the particle swarm based on the outer loop. Then, the online education model of this paper is designed based on the SA-PSO algorithm. For the evaluation of interaction quality, this model obtains a comprehensive evaluation index of 0.856, which is 10.24% higher than New Oriental and 18.65% higher than NetEase Cloud Classroom. In terms of service quality, the overall evaluation index of this model is 8.73% higher than that of New Oriental and 20.35% higher than NetEase Cloud Classrooms. In terms of system quality, the overall evaluation index of this model is 4.31% higher than that of New Oriental and 18.69% higher than NetEase Cloud Classrooms. This study proposes rationalized improvement strategies for the limitations of the existing online education model, and the model based on the SA-PSO algorithm helps to promote the quality of online education.

Efficient solutions of preconditioned large‐scale systems for simulative aircraft cabin noise assessment

AbstractThe rising number of passengers transported by aircraft leads to more flight traffic, further increasing the environmental impact of the aviation sector. In order to combat the growing environmental impact, the Cluster of Excellence Sustainable and Energy Efficient Aviation of TU Braunschweig aims to advance research toward climate neutral aviation, especially with the design of newly developed aircraft. In the conscience of passengers, the focus is also shifted toward a healthy and comfortable travel experience. One of the main factors influencing these aspects is noise inside the aircraft cabin. A lower noise impact can help increase the technology acceptance and further push toward more sustainable airborne transport solutions. In order to assess cabin noise with moderate effort in an early design stage, simulative methods such as the finite element method (FEM) are deployed. These have the advantage of yielding important insights into the noise distribution inside the aircraft cabin without having to have a built prototype present. Since methods like the FEM are of a wave‐resolving nature, results contain high‐resolution wave propagation information of the sound waves, created, for example, by the excitation of the turbulent boundary layer on the aircraft's outer skin. Additionally, a direct auralization at seat positions is possible. More powerful computers have further improved the usage of models for an early design noise assessment. However, the more elaborate a model is, the more degrees of freedom (DOFs) it yields as final system of equations. Finally, since the FEM is of wave‐resolving nature and in order to depict sound waves accurately, a fine discretization of 10 nodes per frequency dependent wave length is needed. This leads to a massive increase in DOFs for higher frequencies and finally yielding a large‐scale model, which entails huge computational efforts. This makes the usage of adaptive grids very convenient. In this contribution, adaptive grids entail two main aspects: frequency and domain adaptive discretization. Since higher frequencies lead to shorter wavelengths and therefore finer mesh sizes, it is feasible to adaptively discretize the model in the frequency domain, while also adaptively discretizing the different domains of the models itself, because different materials lead to different wavelengths. However, the resulting system of equations might be ill‐posed. Therefore, this contribution aims to shed light on an efficient solving process of these adaptively discretized large‐scale models with preconditioning and adequate solver choice.

Technical research on test method of the socket and switch of temperature monitoring alarm function

The emergence of sockets and switches with fire protection monitoring and alarm functions had realized the forward detection of the fire risk monitoring gateway, which had played an important role in preventing the occurrence of electrical fires. In 2014, the national standard GB31252 “Fire Monitoring and Alarm Sockets and Switches” was promulgated and implemented, which detailed the product functions, performance and test methods of fire protection monitoring and alarm sockets and switches. This article is based on the difficulty of accurately controlling the heating process when measuring the temperature alarm value of the socket and switch. A new type of simulated temperature alarm test method was designed, and a detection device for the temperature test of the fire monitoring alarm socket and switch was developed. And the testing device was tested and verified. The test results show that the testing device designed in this paper can meet the technical requirements of the temperature part test in GB31252-2014.

Computed tomography in measuring electrode insertion angle and depth for cricopharyngeal muscle electromyography.

Electromyography of the cricopharyngeal muscle (CP-EMG) is one of many assessment tools for dysphagia. The key to performing EMG and BTX injections is to precisely locate the cricopharyngeal muscle with an electrode. One of the main difficulties of electrode insertion is the fact that the CP muscle is located deep within the neck. Since a neck computed tomography (CT) can clearly display the CP muscle, thyroid, and blood vessels in the neck, we speculate that a safe concentric needle electrode insertion path to the cricopharyngeal muscle can be simulated with the assistance of the patient's neck CT which clearly marks the angle and depth of concentric needle electrode insertion. The purpose of this study was to explore simulated electrode insertion angles and insertion depths for cricopharyngeal electromyography based on retrospective CT data and present a method of percutaneous localization of the cricopharyngeal muscle based on CT images of the neck. One hundred and forty-three neck CT scans performed between January 2019 and November 2020 were included in this study. With the assistance of the angle and straight-line tools found in the Advantage Workstation 4.4 (GE, HealthCare), simulated insertion angles and depths from the anterior border of the sternocleidomastoid muscle to the cricopharyngeal muscle were obtained. The 143 CT images originated from participants that included 63 males (44.1%) with an average age of 46.2±13.9 years old. The insertion angle, insertion depth, and neck thickness measured on the CT images were 53.2±10.7˚, 24.2±4.1 mm, and 130.1±17.7 mm, respectively. The insertion angle and depth were significantly greater in males than in females (P<0.05), and the insertion angle increased with the age of participants (P<0.05). A generalized linear model (GLM) showed that insertion angle was positively correlated with neck thickness (β=0.14; 95% CI: 0.03 to 0.25) and gender (β=5.08; 95% CI: 1.31 to 8.85), and negatively correlated with age (β=-5.88; 95% CI: -9.54 to -1.62). Insertion depth was only positively correlated with the neck thickness (β=0.11; 95% CI: 0.07 to 0.15). This study indicates that age, gender, and neck thickness are influencing factors for insertion angle, while neck thickness is the influencing factor for insertion depth. The simulated concentric needle electrode insertion method based on CT can assist clinical operation to ensure safety and effectiveness of cricopharyngeal electromyography.

Fluorescence Lifetime of Chlorophyll α in Oxidized Edible Vegetable Oil.

To promote the application of time-resolved fluorescence in oxidation determination of edible vegetable oil, fluorescence lifetime of chlorophyll α in oxidized edible vegetable oils was recorded and analyzed by simulated microenvironment experiments and spectral methods. It was showed that fluorescence lifetime of chlorophyll α decreased with the increase of polarity in the early stage of oxidation, and increased with the increase of viscosity in the later stage of oxidation. Conjugation effect and hydrogen bonding existed in the microenvironment of oxidized edible vegetable oil were considered to be the factors leading to the increase of fluorescence lifetime. The change mechanism of fluorescence lifetime in oxidized edible vegetable oil was supplied, which was considered to be strong support for the application of time-resolved fluorescence.

Mathematical Toolbox for Joint Structural and Electrochemical Analysis of Lithium-Ion Battery Cells

Increasing interest in the automotive field for electrification has led to an increased demand for lithium-ion batteries (LIB). LIB remain the most popular and widely applied energy storage technology. The microstructure of the positive electrode of LIBs governs its electrochemical performance. For this reason, it is quite imperative to determine an optimal electrode microstructure design to achieve the best possible energy properties. Mechanistic simulation models can be a powerful tool in analyzing the effect of microstructural parameters on the battery cell performance. Not only do they negate costs for necessary materials, but they also allow analysis and optimization while avoiding time-consuming experiments.Doyle-Fuller-Newman (DFN) models, being pseudo-2-dimensional (P2D), are computationally less expensive than their higher dimension counterparts; however, they often apply the Bruggeman relation to compute effective parameters such as the electrode conductivity of the electrode. Despite its simple implementation (i. e. a correction factor to reflect effective parameters), the Bruggeman relation delivers inaccurate results. [1, 2]In this work [1], we coupled a DFN model with the structure surrogate model from [2], excluding the Bruggeman relation. The model predicts the effective transport parameters and thus the battery performance more accurately. With this coupled model, we investigated the effect of the cathode mass loading and density on the achievable volumetric discharge energy density. [1] Furthermore, we developed a numerical optimization tool, which can predict the optimal structural parameters for maximum energy density. Our findings suggested different optimal designs for different current densities; whereas higher mass loading was preferred at lower C-rates, it was less favorable at higher C-rates. The concentration profiles of lithium-ions across the cathode thickness at the end of discharge suggest transport limitations to be the main reason behind this. As a further step, we carried out an uncertainty analysis to determine the robustness of the optimal designs to structural fluctuations with respect to their energy density.Our findings provide a deeper understanding into the influence of structural parameters on the discharge performance of lithium-ion battery cells, using only simulative methods. Additionally, our methodology of numerical optimization and subsequent uncertainty analysis allows for a quick and simple method for determining optimal structural parameters and their robustness against fluctuations. This approach can assist to produce battery cell electrodes with an optimized design in industry as well as help simulative and experimental researchers to further investigate optimal electrode design.[1] Karaki et al., Energy Technology 2022 [2] Laue et al., E. Acta 2019 Figure 1

Integrated scheduling problems of open shop and vehicle routing using an ensemble of group teaching optimization and simulated annealing

Production and distribution are two parts of importance in supply chains. Yet, seldom attention is given to an integrated production and distribution in the case of open shop scheduling and vehicle routing problems. This article addresses an integrated scheduling problem of open shop and vehicle routing optimization, in which the jobs are processed in an open shop, and subsequently are delivered to customers at diverse places. First, a mixed integer programming model is developed to define the problem with minimizing maximum completion time. Second, an ensemble of group teaching optimization and simulated annealing methods is devised to optimally handle the considered problem. A heuristic rule is designed to generate a high-quality initial solution, while a simulated annealing method considering key machines is proposed to reinforce exploitation abilities. A nearest insertion method is used to make delivery decisions of vehicles. At last, the sensitivity analysis of user parameters in the developed approach is executed. Via solving a set of benchmark instances, we carry out extensive comparison experiments. The formulated model is verified by a mathematical programming optimizer CPLEX and the devised approach is compared with four meta-heuristics. The results and discussions confirm the strong competitiveness of the developed model and method for solving the concerned problems.

Quality assessment of pharmaceutical care to patients with headaches using the simulated patient method: interaction practice

Relevance. WHO assesses headaches as a global world problem. Russia occupies a leading position in the prevalence of primary headaches. Headaches are one of the most common reasons for visiting a pharmacy for self-medication. The interaction of the pharmacist and the visitor with the headache problem in general determines the quality of pharmaceutical care.Aim. To assess the practice of the interaction between a patient with a headache and a pharmacist using the simulated patient method.Materials and methods. Trained simulated patients (women aged 20, 40 and 58 years) visited a total of 101 pharmacies. The dialogue was recorded on a voice recorder, all the features of the interaction were additionally recorded aſter the visit. Special forms were filled out based on the information received. The data was processed using Microsoſt Excel 2010 and STATISTIKA 10.0.Results. The average interaction time was 98.2±3.8 seconds. There was a high frequency of spontaneous recommendations without preliminary questions (66.3%), a small number of questions asked (0.84±0.1). These indicators practically did not depend on various factors (type of pharmacy organization, age of the pharmacist, age of the simulated patient, the presence of a queue, and others).Conclusion. The results of the study demonstrate a low level of interaction between pharmacists and visitors with a headache, as well as a practical absence of involvement in the process of providing pharmaceutical care, which negatively affects its quality: frequent spontaneous recommendations, short consultations and rare questions. The approach to the interaction of pharmacists with visitors with headaches is formal and requires standardization.

Quality assessment of pharmaceutical care to patients with headaches using the simulated patient method: drug recommendations and pharmaceutical counseling

Relevance. Headaches are one of the most important health problems both in Russia and around the world, as well as one of the most common reasons for self-treatment in a pharmacy due to the availability of over-the-counter drugs. Pharmaceutical workers play an important role in the control of self-medication, and the rationality of drug recommendations determines the quality of pharmaceutical care.Aim. To assess the rationality of drug recommendations for a patient with a headache and pharmaceutical drug counseling using the simulated patient method.Materials and methods. Trained simulated patients (women aged 20, 40 and 58 years) visited a total of 101 pharmacies. The dialogue was recorded on a voice recorder, all the features of the interaction were additionally recorded aſter the visit. Special forms were filled out based on the information received. The data was processed using Microsoſt Excel 2010 and STATISTIKA 10.0.Results. There was a high frequency of spontaneous recommendations without preliminary questions (66.3%), recommendations (14.9%) and dispensing of prescription drugs (5.0%), frequent recommendations of combined drugs (91.0%). Trade name Pentalgin (46.5%) and trade name Nurofen (42.6%), INN Ibuprofen (47.5%) were the most recommended. Combination analgesics were purchased in most of the visits (72.0%), information on the duration of use of the drug and the need to visit a doctor was never provided.Conclusion. Pharmacists' recommendations are in most cases irrational, focused on the drug as a product and sometimes unsafe, and counseling is practically non-existent. Improving the quality of pharmaceutical care at this stage should include the development of standards for drug recommendations and adequate counseling.

Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde

AbstractThe compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine was synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared with the experimental and simulated methods. The compound prepared was optimized using the DFT method employing the basis set B3LYP / cc‐pVDZ. The simulated spectra appeared to be in accordance with the experimental one. The HOMO‐LUMO orbitals and MEP are calculated with the same basis set; the study is chiefly forcasted to the biological activity of the synthesized compound. The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool. The molecular docking analysis was accomplished against the protein (3RW9) of Spermidine dehydrogenase inhibitor employing the software Auto‐dock.