Search results for: molecular dynamics simulations

Authors: Kamal Hammad, Alexey Fedorenko, Ivan Sergeichev

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This study uses analytical modeling, experimental testing, and explicit numerical simulations to evaluate failure and spall damage in Carbon Fiber-Reinforced Polymer (CFRP) composite confinement vessels. It investigates the response of composite materials to explosive loading dynamic impact, revealing varied failure modes. Hashin damage was used to model inplane failure, while the Virtual Crack Closure Technique (VCCT) modeled inter-laminar damage. Results show moderate agreement between simulations and experiments regarding free surface velocity and failure stresses, with discrepancies due to wire alignment imperfections and wave reverberations in the experimental test. The findings can improve design and risk-reduction strategies in high-risk scenarios, leading to enhanced safety and economic efficiency in material assessment and structural design processes.

Keywords: explicit, numerical, spall, damage, CFRP, composite, vessels, explosive, dynamic, impact, Hashin, VCCT

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Authors: Jessica A. Soto-Bear, Virginia González-Vélez, Norma Castañeda-Villa, Amparo Gil

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Glutamate release of the cochlear inner hair cell (IHC) ribbon synapse is a fundamental step in transferring sound information in the auditory pathway. Otoferlin is the calcium sensor in the IHC and its activity has been related to many auditory disorders. In order to simulate secretion dynamics occurring in the IHC in a few milliseconds timescale and with high spatial resolution, we proposed an active-zone model solved with Monte Carlo algorithms. We included models for calcium buffered diffusion, calcium-binding schemes for vesicle fusion, and L-type voltage-gated calcium channels. Our results indicate that calcium influx and calcium binding is managing IHC secretion as a function of voltage depolarization, which in turn mean that IHC response depends on sound intensity.

Keywords: inner hair cells, Monte Carlo algorithm, Otoferlin, secretion

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Authors: Tanja Kreitenweis

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Lifelong learning is increasingly seen as essential for coping with the rapidly changing work environment. To this end, serious games can provide convenient and straightforward access to complex knowledge for all age groups. However, learning achievements depend largely on a learner’s non-cognitive skill disposition (e.g., motivation, self-belief, playfulness, and openness). With the aim of combining the fields of serious games and non-cognitive skills, this research focuses in particular on the use of a business simulation, which conveys change management insights. Business simulations are a subset of serious games and are perceived as a non-traditional learning method. The presented objectives of this work are versatile: (1) developing a scale, which measures learners’ knowledge and skills level before and after a business simulation was played, (2) investigating the influence of non-cognitive skills on learning in this business simulation environment and (3) exploring the moderating role of team preference in this type of learning setting. First, expert interviews have been conducted to develop an appropriate measure for learners’ skills and knowledge assessment. A pretest-posttest experimental design with German management students was implemented to approach the remaining objectives. By using the newly developed, reliable measure, it was found that students’ skills and knowledge state were higher after the simulation had been played, compared to before. A hierarchical regression analysis revealed two positive predictors for this outcome: motivation and self-esteem. Unexpectedly, playfulness had a negative impact. Team preference strengthened the link between grit and playfulness, respectively, and learners’ skills and knowledge state after completing the business simulation. Overall, the data underlined the potential of business simulations to improve learners’ skills and knowledge state. In addition, motivational factors were found as predictors for benefitting most from the applied business simulation. Recommendations are provided for how pedagogues can use these findings.

Keywords: business simulations, change management, (experiential) learning, non-cognitive skills, serious games

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Authors: Tomasz Frączek, Agata Paneth, Rafał Kamiński, Agnieszka Krakowiak, Piotr Paneth

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Azoles are a promising class of the new generation of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs). From thousands of reported compounds, many possess the same basic structure of an aryl substituted azole ring linked by a thioglycolamide chain with another aromatic ring. To find novel extensions for this primary scaffold, we explored the 5-position substitution of triazole NNRTIs using molecular docking followed by synthesis of selected compounds. We discovered that heterocyclic substituents in 5-position of the triazole ring are detrimental to the inhibitory activity of compounds with 4-membered thioglycolamide linker. This substitution seems to be viable only for compounds with a shorter 2-membered linker such as in derivatives of 4‐benzyl‐3‐(benzyl-sulfanyl)‐5‐(thiophen‐2‐yl)‐4H‐1,2,4‐triazole reported earlier. A new scaffold of 2‐[(4‐benzyl‐5‐methyl‐4H‐1,2,4‐triazol‐3‐yl)sulfanyl]‐N‐phenylacetamide has been identified in this study.

Keywords: docking, molecular modeling, drug design, novel scaffolds

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Authors: Nina Philipova

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The influence of the geometric parameters of trapezoidal labyrinth channel on the pressure losses along the labyrinth length is investigated in this work. The impact of the dentate height is studied at fixed values of the dentate angle and the dentate spacing. The objective of the work presented in this paper is to derive a mathematical model of the pressure losses along the labyrinth length depending on the dentate height. The numerical simulations of the water flow movement are performed by using Commercial codes ANSYS GAMBIT and FLUENT. Dripper inlet pressure is set up to be 1 bar. As a result, the mathematical model of the pressure losses is determined as a second-order polynomial by means Commercial code STATISTIKA. Bi-objective optimization is performed by using the mean algebraic function of utility. The optimum value of the dentate height is defined at fixed values of the dentate angle and the dentate spacing. The derived model of the pressure losses and the optimum value of the dentate height are used as a basis for a more successful emitter design.

Keywords: drip irrigation, labyrinth channel hydrodynamics, numerical simulations, Reynolds stress model

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Authors: Wassie Molla, Klaas Frankena, Mart De Jong

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Lumpy skin disease (LSD) is a severe viral disease of cattle, which often occurs in epidemic form. It is caused by lumpy skin disease virus of the genus capripoxvirus of family poxviridae. Mathematical models play important role in the study of infectious diseases epidemiology. They help to explain the dynamics and understand the transmission of an infectious disease within a population. Understanding the transmission dynamics of lumpy skin disease between animals is important for the implementation of effective prevention and control measures against the disease. This study was carried out in central and north-western part of Ethiopia with the objectives to understand LSD outbreak dynamics, quantify the transmission between animals and herds, and estimate the disease reproduction ratio in dominantly crop-livestock mixed and commercial herd types. Field observation and follow-up study were undertaken, and the transmission parameters were estimated based on a SIR epidemic model in which individuals are susceptible (S), infected and infectious (I), and recovered and immune or dead (R) using the final size and generalized linear model methods. The result showed that a higher morbidity was recorded in infected crop-livestock (24.1%) mixed production system herds than infected commercial production (17.5%) system herds whereas mortality was higher in intensive (4.0%) than crop-livestock (1.5%) system and the differences were statistically significant. The transmission rate among animals and between herds were 0.75 and 0.68 per week, respectively in dominantly crop-livestock production system. The transmission study undertaken in dominantly crop-livestock production system highlighted the presence of statistically significant seasonal difference in LSD transmission among animals. The reproduction numbers of LSD in dominantly crop-livestock production system were 1.06 among animals and 1.28 between herds whereas it varies from 1.03 to 1.31 among animals in commercial production system. Though the R estimated for LSD in different production systems at different localities is greater than 1, its magnitude is low implying that the disease can be easily controlled by implementing the appropriate control measures.

Keywords: commercial, crop-livestock, Ethiopia, LSD, reproduction number, transmission

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Authors: José Davi Oliveira De Moura, Chou Sin Chan

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In this study, the effect of convective momentum transport (CMT) on the life of cyclone systems and their organization is analyzed. A case of strong precipitation, in the southeast of Brazil, was simulated using Eta model with two kinds of convective parameterization: Kain-Fritsch without CMT and Kain-fritsch with CMT. Reanalysis data from CFSR were used to compare Eta model simulations. The Wind, mean sea level pressure, rain and temperature are included in analysis. The rain was evaluated by Equitable Threat Score (ETS) and Bias Index; the simulations were compared among themselves to detect the influence of CMT displacement on the systems. The result shows that CMT process decreases the intensity of meso cyclones (higher pressure values on nuclei) and change the positions and production of rain. The decrease of intensity in meso cyclones should be caused by the dissolution of momentum from lower levels from up levels. The rain production and rain distribution were altered because the displacement of the larger systems scales was changed. In addition, the inclusion of CMT process is very important to improve the simulation of life time of meteorological systems.

Keywords: convection, Kain-Fritsch, momentum, parameterization

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Authors: Daniel Tscharnuter, Eliza Truszkiewicz, Gerald Pinter

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High-quality surfaces of plastic parts can be achieved in a very cost-effective manner using in-mold processes, where e.g. scratch resistant or high gloss polymer films are pre-formed and subsequently receive their support structure by injection molding. The pre-forming may be done by high-pressure forming. In this process, a polymer sheet is heated and subsequently formed into the mold by pressurized air. Due to the heat transfer to the cooled mold the polymer temperature drops below its glass transition temperature. This ensures that the deformed microstructure is retained after depressurizing, giving the sheet its final formed shape. The development of a forming process relies heavily on the experience of engineers and trial-and-error procedures. Repeated mold design and testing cycles are however both time- and cost-intensive. It is, therefore, desirable to study the process using reliable computer simulations. Through simulations, the construction of the mold and the effect of various process parameters, e.g. temperature levels, non-uniform heating or timing and magnitude of pressure, on the deformation of the polymer sheet can be analyzed. Detailed knowledge of the deformation is particularly important in the forming of polymer films with integrated electro-optical functions. Care must be taken in the placement of devices, sensors and electrical and optical paths, which are far more sensitive to deformation than the polymers. Reliable numerical prediction of the deformation of the polymer sheets requires sophisticated material models. Polymer films are often either transversely isotropic or orthotropic due to molecular orientations induced during manufacturing. The anisotropic behavior affects the resulting strain field in the deformed film. For example, parts of the same shape but different strain fields may be created by varying the orientation of the film with respect to the mold. The numerical simulation of the high-pressure forming of such films thus requires material models that can capture the nonlinear anisotropic mechanical behavior. There are numerous commercial polymer grades for the engineers to choose from when developing a new part. The effort required for comprehensive material characterization may be prohibitive, especially when several materials are candidates for a specific application. We, therefore, propose a class of models for compressible hyperelasticity, which may be determined from basic experimental data and which can capture key features of the mechanical response. Invariant-based hyperelastic models with a reduced number of invariants are formulated in a semi-numerical way, such that the models are determined from a single uniaxial tensile tests for isotropic materials, or two tensile tests in the principal directions for transversely isotropic or orthotropic materials. The simulation of the high pressure forming of an orthotropic polymer film is finally done using an orthotropic formulation of the hyperelastic model.

Keywords: hyperelastic, anisotropic, polymer film, thermoforming

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Authors: Teng Li, Kamran Mohseni

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This paper presents an inviscid regularization technique for the incompressible two-phase flow simulations. This technique is known as observable method due to the understanding of observability that any feature smaller than the actual resolution (physical or numerical), i.e., the size of wire in hotwire anemometry or the grid size in numerical simulations, is not able to be captured or observed. Differ from most regularization techniques that applies on the numerical discretization, the observable method is employed at PDE level during the derivation of equations. Difficulties in the simulation and analysis of realistic fluid flow often result from discontinuities (or near-discontinuities) in the calculated fluid properties or state. Accurately capturing these discontinuities is especially crucial when simulating flows involving shocks, turbulence or sharp interfaces. Over the past several years, the properties of this new regularization technique have been investigated that show the capability of simultaneously regularizing shocks and turbulence. The observable method has been performed on the direct numerical simulations of shocks and turbulence where the discontinuities are successfully regularized and flow features are well captured. In the current paper, the observable method will be extended to two-phase interfacial flows. Multiphase flows share the similar features with shocks and turbulence that is the nonlinear irregularity caused by the nonlinear terms in the governing equations, namely, Euler equations. In the direct numerical simulation of two-phase flows, the interfaces are usually treated as the smooth transition of the properties from one fluid phase to the other. However, in high Reynolds number or low viscosity flows, the nonlinear terms will generate smaller scales which will sharpen the interface, causing discontinuities. Many numerical methods for two-phase flows fail at high Reynolds number case while some others depend on the numerical diffusion from spatial discretization. The observable method regularizes this nonlinear mechanism by filtering the convective terms and this process is inviscid. The filtering effect is controlled by an observable scale which is usually about a grid length. Single rising bubble and Rayleigh-Taylor instability are studied, in particular, to examine the performance of the observable method. A pseudo-spectral method is used for spatial discretization which will not introduce numerical diffusion, and a Total Variation Diminishing (TVD) Runge Kutta method is applied for time integration. The observable incompressible Euler equations are solved for these two problems. In rising bubble problem, the terminal velocity and shape of the bubble are particularly examined and compared with experiments and other numerical results. In the Rayleigh-Taylor instability, the shape of the interface are studied for different observable scale and the spike and bubble velocities, as well as positions (under a proper observable scale), are compared with other simulation results. The results indicate that this regularization technique can potentially regularize the sharp interface in the two-phase flow simulations

Keywords: Euler equations, incompressible flow simulation, inviscid regularization technique, two-phase flow

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Authors: J. C. Moctezuma, V. Breña-Medina, Jose Luis Nunez-Yanez, Joseph P. McGeehan

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In this work we make a bifurcation analysis for a single compartment representation of Traub model, one of the most important conductance-based models. The analysis focus in two principal parameters: current and leakage conductance. Study of stable and unstable solutions are explored; also Hop-bifurcation and frequency interpretation when current varies is examined. This study allows having control of neuron dynamics and neuron response when these parameters change. Analysis like this is particularly important for several applications such as: tuning parameters in learning process, neuron excitability tests, measure bursting properties of the neuron, etc. Finally, a hardware implementation results were developed to corroborate these results.

Keywords: Traub model, Pinsky-Rinzel model, Hopf bifurcation, single-compartment models, bifurcation analysis, neuron modeling

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Authors: Alia Alghosoun, Michael Herty, Mohammed Seaid

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We present a new class of numerical techniques to solve shallow water flows over dry areas including run-up. Many recent investigations on wave run-up in coastal areas are based on the well-known shallow water equations. Numerical simulations have also performed to understand the effects of several factors on tsunami wave impact and run-up in the presence of coastal areas. In all these simulations the shallow water equations are solved in entire domain including dry areas and special treatments are used for numerical solution of singularities at these dry regions. In the present study we propose a new method to deal with these difficulties by reformulating the shallow water equations into a new system to be solved only in the wetted domain. The system is obtained by a change in the coordinates leading to a set of equations in a moving domain for which the wet/dry interface is the reconstructed using the wave speed. To solve the new system we present a finite volume method of Lax-Friedrich type along with a modified method of characteristics. The method is well-balanced and accurately resolves dam-break problems over dry areas.

Keywords: dam-break problems, finite volume method, run-up waves, shallow water flows, wet/dry interfaces

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Authors: Kamran Siddique, Hiroyuki Asada, Yoshifumi Ogami

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The use of Micro Gas Turbine (MGT) as the engine in Unmanned Aerobic Vehicles (UAVs) and power source in Robotics is widespread these days. Research has been conducted in the past decade or so to improve the performance of different components of MGT. This type of engine has interrelated components which have non-linear characteristics. Therefore, the overall engine performance depends on the individual engine element’s performance. Computational Fluid Dynamics (CFD) is one of the simulation method tools used to analyze or even optimize MGT system performance. In this study, the compressor of the MGT is designed, and performance optimization is being done using CFD. Performance of the micro compressor is improved in order to increase the overall performance of MGT. A high value of pressure ratio is to be achieved by studying the effect of change of different operating parameters like mass flow rate and revolutions per minute (RPM) and aerodynamical and geometrical parameters on the pressure ratio of the compressor. Two types of compressor designs are considered in this study; 3D centrifugal and ‘planar’ designs. For a 10 mm impeller, the planar model is the simplest compressor model with the ease in manufacturability. On the other hand, 3D centrifugal model, although more efficient, is very difficult to manufacture using current microfabrication resources. Therefore, the planar model is the best-suited model for a micro compressor. So. a planar micro compressor has been designed that has a good pressure ratio, and it is easy to manufacture using current microfabrication technologies. Future work is to fabricate the compressor to get experimental results and validate the theoretical model.

Keywords: computational fluid dynamics, microfabrication, MEMS, unmanned aerobic vehicles

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Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

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Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

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Authors: Prakash Persad, Kelvin Loutan, Trichelle Seepersad

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The Finite Element Method is commonly used in the analysis of flexible manipulators to predict elastic displacements and develop joint control schemes for reducing positioning error. In order to preserve simplicity, regular geometries, ideal joints and connections are assumed. This paper presents the dynamic FE analysis of a 4- degrees of freedom open chain manipulator, intended for striking a curved 3D surface percussion musical instrument. This was done utilizing the new MultiBody Dynamics Module in COMSOL, capable of modeling the elastic behavior of a body undergoing rigid body type motion.

Keywords: dynamic modeling, entertainment robots, finite element method, flexible robot manipulators, multibody dynamics, musical robots

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Authors: Janne Engblom, Elias Oikarinen

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A panel dataset is one that follows a given sample of individuals over time, and thus provides multiple observations on each individual in the sample. Panel data models include a variety of fixed and random effects models which form a wide range of linear models. A special case of panel data models are dynamic in nature. A complication regarding a dynamic panel data model that includes the lagged dependent variable is endogeneity bias of estimates. Several approaches have been developed to account for this problem. In this paper, the panel models were estimated using the Arellano-Bover/Blundell-Bond Generalized method of moments (GMM) estimator which is an extension of the Arellano-Bond model where past values and different transformations of past values of the potentially problematic independent variable are used as instruments together with other instrumental variables. The Arellano–Bover/Blundell–Bond estimator augments Arellano–Bond by making an additional assumption that first differences of instrument variables are uncorrelated with the fixed effects. This allows the introduction of more instruments and can dramatically improve efficiency. It builds a system of two equations—the original equation and the transformed one—and is also known as system GMM. In this study, Finnish housing price dynamics were examined empirically by using the Arellano–Bover/Blundell–Bond estimation technique together with ordinary OLS. The aim of the analysis was to provide a comparison between conventional fixed-effects panel data models and dynamic panel data models. The Arellano–Bover/Blundell–Bond estimator is suitable for this analysis for a number of reasons: It is a general estimator designed for situations with 1) a linear functional relationship; 2) one left-hand-side variable that is dynamic, depending on its own past realizations; 3) independent variables that are not strictly exogenous, meaning they are correlated with past and possibly current realizations of the error; 4) fixed individual effects; and 5) heteroskedasticity and autocorrelation within individuals but not across them. Based on data of 14 Finnish cities over 1988-2012 differences of short-run housing price dynamics estimates were considerable when different models and instrumenting were used. Especially, the use of different instrumental variables caused variation of model estimates together with their statistical significance. This was particularly clear when comparing estimates of OLS with different dynamic panel data models. Estimates provided by dynamic panel data models were more in line with theory of housing price dynamics.

Keywords: dynamic model, fixed effects, panel data, price dynamics

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Authors: Chuan-Wen Liu, Min-Hsien Liu, Chung-Chieh Tai, Bing-Cheng Kuo, Cheng-Lung Chen, Huazhen Shen

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A recent surge in research on magnetic radar absorbing materials (RAMs) has presented researchers with new opportunities and challenges. This study was performed to gain a better understanding of the wave-absorbing phenomenon of magnetic RAMs. First, we hypothesized that the absorbing phenomenon is dependent on the particle shape. Using the Material Studio program and the micro-dot magnetic dipoles (MDMD) method, we obtained results from magnetic RAMs to support this hypothesis. The total MDMD energy of disk-like iron particles was greater than that of spherical iron particles. In addition, the particulate aggregation phenomenon decreases the wave-absorbance, according to both experiments and computational data. To conclude, this study may be of importance in terms of explaining the wave- absorbing characteristic of magnetic RAMs. Combining molecular dynamics simulation results and the theory of magnetization of magnetic dots, we investigated the magnetic properties of iron materials with different particle shapes and degrees of aggregation under external magnetic fields. The MDMD of the materials under magnetic fields of various strengths were simulated. Our results suggested that disk-like iron particles had a better magnetization than spherical iron particles. This result could be correlated with the magnetic wave- absorbing property of iron material.

Keywords: wave-absorbing property, magnetic material, micro-dot magnetic dipole, particulate aggregation

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Authors: Kristina Sutiene, Lina Dapkute

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The paper investigates the current demographic trends that exert the sustainability of pension systems in most EU regions. Several drivers usually compose the demographic challenge, coming from the structure and trends of population in the country. As the case of research, three main variables of demographic risk in Lithuania have been singled out and have been used in making up the analysis. Over the last two decades, the country has presented a peculiar demographic situation characterized by pessimistic fertility trends, negative net migration rate and rising life expectancy that make the significant changes in labor-age population. This study, therefore, sets out to assess the relative impact of these risk factors both individually and in aggregate, while assuming economic trends to evolve historically. The evidence is presented using data of pension funds that operate in Lithuania and are financed by defined-contribution plans. To achieve this goal, the discrete-time pension fund’s value model is developed that reflects main operational modalities: contribution income from current participants and new entrants, pension disbursement and administrative expenses; it also fluctuates based on returns from investment activity. Age-structured Leslie population dynamics model has been integrated into the main model to describe the dynamics of fertility, migration and mortality rates upon age. Validation has concluded that Leslie model adequately fits the current population trends in Lithuania. The elasticity of pension system is examined using Loimaranta efficiency as a measure for comparison of plausible long-term developments of demographic risks. With respect to the research question, it was found that demographic risks have different levels of influence on future value of aggregated pension funds: The fertility rates have the highest importance, while mortality rates give only a minor impact. Further studies regarding the role of trying out different economic scenarios in the integrated model would be worthwhile.

Keywords: asset liability modelling, Leslie model, pension funds, population dynamics

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Authors: Jose Daniel Hoyos Giraldo, Jesus Hernan Jimenez Giraldo, Juan Pablo Alvarado Perilla

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Range and endurance are the main limitations of electric aircraft due to the nature of its source of power. The improvement of efficiency on this kind of systems is extremely meaningful to encourage the aircraft operation with less environmental impact. The propeller efficiency highly affects the overall efficiency of the propulsion system; hence its optimization can have an outstanding effect on the aircraft performance. An optimization method is applied to an aircraft propeller in order to maximize its range and endurance by estimating the best combination of geometrical parameters such as diameter and airfoil, chord and pitch distribution for a specific aircraft design at a certain cruise speed, then the rotational speed at which the propeller operates at minimum current consumption is estimated. The optimization is based on the Blade Element Momentum (BEM) method, additionally corrected to account for tip and hub losses, Mach number and rotational effects; furthermore an airfoil lift and drag coefficients approximation is implemented from Computational Fluid Dynamics (CFD) simulations supported by preliminary studies of grid independence and suitability of different turbulence models, to feed the BEM method, with the aim of achieve more reliable results. Additionally, Vortex Theory is employed to find the optimum pitch and chord distribution to achieve a minimum induced loss propeller design. Moreover, the optimization takes into account the well-known brushless motor model, thrust constraints for take-off runway limitations, maximum allowable propeller diameter due to aircraft height and maximum motor power. The BEM-CFD method is validated by comparing its predictions for a known APC propeller with both available experimental tests and APC reported performance curves which are based on Vortex Theory fed with the NASA Transonic Airfoil code, showing a adequate fitting with experimental data even more than reported APC data. Optimal propeller predictions are validated by wind tunnel tests, CFD propeller simulations and a study of how the propeller will perform if it replaces the one of on known aircraft. Some tendency charts relating a wide range of parameters such as diameter, voltage, pitch, rotational speed, current, propeller and electric efficiencies are obtained and discussed. The implementation of CFD tools shows an improvement in the accuracy of BEM predictions. Results also showed how a propeller has higher efficiency peaks when it operates at high rotational speed due to the higher Reynolds at which airfoils present lower drag. On the other hand, the behavior of the current consumption related to the propulsive efficiency shows counterintuitive results, the best range and endurance is not necessary achieved in an efficiency peak.

Keywords: BEM, blade design, CFD, electric aircraft, endurance, optimization, range

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Authors: Asif Bilal, Fouzia Tanvir, Sibtain Ahmad

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Estrogen receptor alpha, also known as estrogen receptor-1, is highly involved in risk of mammary carcinoma. The objectives of this study were to identify non-synonymous SNPs of estrogen receptor and their association with breast cancer and to identify the chemotherapeutic responses of phytochemicals against it via in-silico study design. For this purpose, different online tools. to identify pathogenic SNPs the tools were SIFT, Polyphen, Polyphen-2, fuNTRp, SNAP2, for finding disease associated SNPs the tools SNP&GO, PhD-SNP, PredictSNP, MAPP, SNAP, MetaSNP, PANTHER, and to check protein stability Mu-Pro, I-Mutant, and CONSURF were used. Post-translational modifications (PTMs) were detected by Musitedeep, Protein secondary structure by SOPMA, protein to protein interaction by STRING, molecular docking by PyRx. Seven SNPs having rsIDs (rs760766066, rs779180038, rs956399300, rs773683317, rs397509428, rs755020320, and rs1131692059) showing mutations on I229T, R243C, Y246H, P336R, Q375H, R394S, and R394H, respectively found to be completely deleterious. The PTMs found were 96 times Glycosylation; 30 times Ubiquitination, a single time Acetylation; and no Hydroxylation and Phosphorylation were found. The protein secondary structure consisted of Alpha helix (Hh) is (28%), Extended strand (Ee) is (21%), Beta turn (Tt) is 7.89% and Random coil (Cc) is (44.11%). Protein-protein interaction analysis revealed that it has strong interaction with Myeloperoxidase, Xanthine dehydrogenase, carboxylesterase 1, Glutathione S-transferase Mu 1, and with estrogen receptors. For molecular docking we used Asiaticoside, Ilekudinuside, Robustoflavone, Irinoticane, Withanolides, and 9-amin0-5 as ligands that extract from phytochemicals and docked with this protein. We found that there was great interaction (from -8.6 to -9.7) of these ligands of phytochemicals at ESR1 wild and two mutants (I229T and R394S). It is concluded that these SNPs found in ESR1 are involved in breast cancer and given phytochemicals are highly helpful against breast cancer as chemotherapeutic agents. Further in vitro and in vivo analysis should be performed to conduct these interactions.

Keywords: breast cancer, ESR1, phytochemicals, molecular docking

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Authors: Aleksandra Zieminska-Stolarska, Ireneusz Zbicinski

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Introduction: The objective of the present work was to develop and validate a 3D CFD numerical model for simulating flow through 17 kilometers long dam reservoir of a complex bathymetry. In contrast to flowing waters, dam reservoirs were not emphasized in the early years of water quality modeling, as this issue has never been the major focus of urban development. Starting in the 1970s, however, it was recognized that natural and man-made lakes are equal, if not more important than estuaries and rivers from a recreational standpoint. The Sulejow Reservoir (Central Poland) was selected as the study area as representative of many lowland dam reservoirs and due availability of a large database of the ecological, hydrological and morphological parameters of the lake. Method: 3D, 2-phase and 1-phase CFD models were analysed to determine hydrodynamics in the Sulejow Reservoir. Development of 3D, 2-phase CFD model of flow requires a construction of mesh with millions of elements and overcome serious convergence problems. As 1-phase CFD model of flow in relation to 2-phase CFD model excludes from the simulations the dynamics of waves only, which should not change significantly water flow pattern for the case of lowland, dam reservoirs. In 1-phase CFD model, the phases (water-air) are separated by a plate which allows calculations of one phase (water) flow only. As the wind affects velocity of flow, to take into account the effect of the wind on hydrodynamics in 1-phase CFD model, the plate must move with speed and direction equal to the speed and direction of the upper water layer. To determine the velocity at which the plate will move on the water surface and interacts with the underlying layers of water and apply this value in 1-phase CFD model, the 2D, 2-phase model was elaborated. Result: Model was verified on the basis of the extensive flow measurements (StreamPro ADCP, USA). Excellent agreement (an average error less than 10%) between computed and measured velocity profiles was found. As a result of work, the following main conclusions can be presented: •The results indicate that the flow field in the Sulejow Reservoir is transient in nature, with swirl flows in the lower part of the lake. Recirculating zones, with the size of even half kilometer, may increase water retention time in this region •The results of simulations confirm the pronounced effect of the wind on the development of the water circulation zones in the reservoir which might affect the accumulation of nutrients in the epilimnion layer and result e.g. in the algae bloom. Conclusion: The resulting model is accurate and the methodology develop in the frame of this work can be applied to all types of storage reservoir configurations, characteristics, and hydrodynamics conditions. Large recirculating zones in the lake which increase water retention time and might affect the accumulation of nutrients were detected. Accurate CFD model of hydrodynamics in large water body could help in the development of forecast of water quality, especially in terms of eutrophication and water management of the big water bodies.

Keywords: CFD, mathematical modelling, dam reservoirs, hydrodynamics

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Authors: A. Ferasat, S. Rostampour Yasouri

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Seasonal flu is a highly contagious infection caused by influenza viruses. These viruses undergo genetic changes that result in new epidemics across the globe. Medical attention is crucial in severe cases, particularly for the elderly, frail, and those with chronic illnesses, as their immune systems are often weaker. The purpose of this study was to detect new subtypes of the influenza A virus rapidly using a specific RT-PCR method based on the HA gene (hemagglutinin). In the winter and spring of 2022_2023, 120 embryonated egg samples were cultured, suspected of seasonal influenza. RNA synthesis, followed by cDNA synthesis, was performed. Finally, the PCR technique was applied using a pair of specific primers designed based on the HA gene. The PCR product was identified after purification, and the nucleotide sequence of purified PCR products was compared with the sequences in the gene bank. The results showed a high similarity between the sequence of the positive samples isolated from the patients and the sequence of the new strains isolated in recent years. This RT-PCR technique is entirely specific in this study, enabling the detection and multiplication of influenza and its subspecies from clinical samples. The RT-PCR technique based on the HA gene, along with sequencing, is a fast, specific, and sensitive diagnostic method for those infected with influenza viruses and its new subtypes. Rapid molecular diagnosis of influenza is essential for suspected people to control and prevent the spread of the disease to others. It also prevents the occurrence of secondary (sometimes fatal) pneumonia that results from influenza and pathogenic bacteria. The critical role of rapid diagnosis of new strains of influenza is to prepare a drug vaccine against the latest viruses that did not exist in the community last year and are entirely new viruses.

Keywords: influenza, molecular diagnosis, patients, RT-PCR technique

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Authors: Yao Jiajia, Wu Guanlin, LIU Fang, Xue Junshuai, Zhang Jincheng, Hao Yue

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Resonant tunneling diodes (RTDs) based on GaN have been extensively studied. However, no results of multiple logic states achieved by RTDs were reported by the methods of epitaxy in the GaN materials. In this paper, the multiple negative-differential resistance regions by combining two discrete double-barrier RTDs in series have been first demonstrated. Plasma-assisted molecular beam epitaxy (PA-MBE) was used to grow structures consisting of two vertical RTDs. The substrate was a GaN-on-sapphire template. Each resonant tunneling structure was composed of a double barrier of AlN and a single well of GaN with undoped 4-nm space layers of GaN on each side. The AlN barriers were 1.5 nm thick, and the GaN well was 2 nm thick. The resonant tunneling structures were separated from each other by 30-nm thick n+ GaN layers. The bottom and top layers of the structures, grown neighboring to the spacer layers that consist of 200-nm-thick n+ GaN. These devices with two tunneling structures exhibited uniform peaks and valleys current and also had two negative differential resistance NDR regions equally spaced in bias voltage. The current-voltage (I-V) characteristics of resonant tunneling structures with diameters of 1 and 2 μm were analyzed in this study. These structures exhibit three stable operating points, which are investigated in detail. This research demonstrates that using molecular beam epitaxy MBE to vertically grow multiple resonant tunneling structures is a promising method for achieving multiple negative differential resistance regions and stable logic states. These findings have significant implications for the development of digital circuits capable of multi-value logic, which can be achieved with a small number of devices.

Keywords: GaN, AlN, RTDs, MBE, logic state

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Authors: Wang-Xi Fan, Yi Ding, Zhong-Dan Tu, Kuo-Shien Huang, Chao-Ming Huang, Jen-Taut Yeh

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Original and/or functionalized activated nanocarbon particles with a quoted specific surface area of 100, 500, 1000 and 1400 m2/g, respectively, were used to investigate the influence of specific surface areas of activated nanocarbon on ultra drawing and ultimate tensile properties of ultrahigh molecular weight polyethylene (UHMWPE), UHMWPE/activated nanocarbon and UHMWPE/ functionalized activated nanocarbon fibers. The specific surface areas of well dispersed functionalized activated nanocarbon in UHMWPE/functionalized activated nanocarbon fibers can positively affect their ultra drawing, orientation, ultimate tensile properties and “micro-fibril” characteristics. Excellent orientation and ultimate tensile properties of UHMWPE/nanofiller fibers can be prepared by ultra drawing the UHMWPE/functionalized activated nanocarbon as-prepared fibers with optimal contents and compositions of functionalized activated nanocarbon. The ultimate tensile strength value of the best prepared UHMWPE/functionalized activated nanocarbon drawn fiber reached 8.0 GPa, which was about 2.86 times of that of the best-prepared UHMWPE drawn fiber prepared in this study. Specific surface area, morphological and Fourier transform infrared analyses of original and functionalized activated nanocarbon and/or investigations of thermal, orientation factor and ultimate tensile properties of as-prepared and/or drawn UHMWPE/functionalized activated nanocarbon fibers were performed to understand the above-improved ultra drawing and ultimate tensile properties of the UHMWPE/functionalized activated nanocarbon fibers.

Keywords: activated nanocarbon, specific surface areas, ultradrawing, ultrahigh molecular weight polyethylene

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Authors: Masoud Sheidai

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Biologists with a special field of population genetics and phylogeny have different research tasks such as populations’ genetic variability and divergence, species relatedness, the evolution of genetic and morphological characters, and identification of DNA SNPs with adaptive potential. To tackle these problems and reach a concise conclusion, they must use the proper and efficient statistical and bioinformatic methods as well as suitable genetic and morphological characteristics. In recent years application of different bioinformatic and statistical methods, which are based on various well-documented assumptions, are the proper analytical tools in the hands of researchers. The species delineation is usually carried out with the use of different clustering methods like K-means clustering based on proper distance measures according to the studied features of organisms. A well-defined species are assumed to be separated from the other taxa by molecular barcodes. The species relationships are studied by using molecular markers, which are analyzed by different analytical methods like multidimensional scaling (MDS) and principal coordinate analysis (PCoA). The species population structuring and genetic divergence are usually investigated by PCoA and PCA methods and a network diagram. These are based on bootstrapping of data. The Association of different genes and DNA sequences to ecological and geographical variables is determined by LFMM (Latent factor mixed model) and redundancy analysis (RDA), which are based on Bayesian and distance methods. Molecular and morphological differentiating characters in the studied species may be identified by linear discriminant analysis (DA) and discriminant analysis of principal components (DAPC). We shall illustrate these methods and related conclusions by giving examples from different edible and medicinal plant species.

Keywords: GWAS analysis, K-Means clustering, LFMM, multidimensional scaling, redundancy analysis

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Authors: Ji-Hyon Kil, Kew-Cheol Shim, Kyoung-Ae Park, Kyoungho Kim

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Ambrosia trifida L. is designated as invasive alien species by the Act on the Conservation and Use of Biodiversity by the Ministry of Environment, Korea. The purpose of present paper was to investigate the inhibitory effects of aqueous extracts of A.trifida on the development of root hairs of Triticum aestivum L., and Allium tuberosum Rottler ex Spreng and the electrophoretic protein patterns of their radicles. The development of root hairs was inhibited by increasing of aqueous extract concentrations. Through SDS-PAGE, the electrophoretic protein bands of extracted proteins from their radicles were appeared in controls, but protein bands of specific molecular weight disappeared or weakened in treatments. In conclusion, inhibitory effects of A. trifida made two receptor species changed morphologically, and at the molecular level in early growth stage.

Keywords: Ambrosia trifida L., invasive alien species, inhibitory effect, root hair, electrophoretic protein, radicle

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Authors: Muhammet Baldan, Emel Timuçin

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Molecular solubility prediction plays a crucial role in various fields, such as drug discovery, environmental science, and material science. In this study, we compare the performance of five machine learning algorithms—linear regression, support vector machines (SVM), random forests, gradient boosting machines (GBM), and neural networks—for predicting molecular solubility using the AqSolDB dataset. The dataset consists of 9981 data points with their corresponding solubility values. MACCS keys (166 bits), RDKit properties (20 properties), and structural properties(3) features are extracted for every smile representation in the dataset. A total of 189 features were used for training and testing for every molecule. Each algorithm is trained on a subset of the dataset and evaluated using metrics accuracy scores. Additionally, computational time for training and testing is recorded to assess the efficiency of each algorithm. Our results demonstrate that random forest model outperformed other algorithms in terms of predictive accuracy, achieving an 0.93 accuracy score. Gradient boosting machines and neural networks also exhibit strong performance, closely followed by support vector machines. Linear regression, while simpler in nature, demonstrates competitive performance but with slightly higher errors compared to ensemble methods. Overall, this study provides valuable insights into the performance of machine learning algorithms for molecular solubility prediction, highlighting the importance of algorithm selection in achieving accurate and efficient predictions in practical applications.

Keywords: random forest, machine learning, comparison, feature extraction

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Authors: Karoliina Nisula, Samuli Pekkola

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Business education has been criticized for being too theoretical and distant from business life. Different types of experiential learning environments ranging from manual role-play to computer simulations and enterprise resource planning (ERP) systems have been used to introduce the realistic and practical experience into business learning. Each of these learning environments approaches business learning from a different perspective. The implementations tend to be individual exercises supplementing the traditional courses. We suggest combining them into a business skills laboratory resembling an actual workplace. In this paper, we present a concrete implementation of an ERP-supported business learning environment that is used throughout the first year undergraduate business curriculum. We validate the implementation by evaluating the learning outcomes through the different domains of Bloom’s taxonomy. We use the role-play oriented practice enterprise model as a comparison group. Our findings indicate that using the ERP simulation improves the poor and average students’ lower-level cognitive learning. On the affective domain, the ERP-simulation appears to enhance motivation to learn as well as perceived acquisition of practical hands-on skills.

Keywords: business simulations, experiential learning, ERP systems, learning environments

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Authors: Po-Wen Chen, Jin-Yu Wu, Md. Manirul Ali, Yang Peng, Chen-Te Chang, Der-Jun Jan

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Dynamics of cathode spot has become a major part of vacuum arc discharge with its high academic interest and wide application potential. In this article, using a three-dimensional statistical model, we simulate the distribution of the ignition probability of a new cathode spot occurring in different magnetic pressure on old cathode spot surface and at different arcing time. This model for the ignition probability of a new cathode spot was proposed in two typical situations, one by the pure isotropic random walk in the absence of an external magnetic field, other by the retrograde motion in external magnetic field, in parallel with the cathode surface. We mainly focus on developed relationship between the ignition probability density distribution of a new cathode spot and the external magnetic field.

Keywords: cathode spot, vacuum arc discharge, transverse magnetic field, random walk

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Authors: Marcel Heimar Ribeiro Utiyama, Fernanda Caveiro Correia, Dario Henrique Alliprandini

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The importance of the correct allocation of improvement programs is of growing interest in recent years. Due to their limited resources, companies must ensure that their financial resources are directed to the correct workstations in order to be the most effective and survive facing the strong competition. However, to our best knowledge, the literature about allocation of improvement programs does not analyze in depth this problem when the flow shop process has two capacity constrained resources. This is a research gap which is deeply studied in this work. The purpose of this work is to identify the best strategy to allocate improvement programs in a flow shop with two capacity constrained resources. Data were collected from a flow shop process with seven workstations in an industrial control and automation company, which process 13.690 units on average per month. The data were used to conduct a simulation with the System Dynamics-Factory Physics model. The main variables considered, due to their importance on lead time reduction, were the mean time between failures and the mean time to repair. The lead time reduction was the output measure of the simulations. Ten different strategies were created: (i) focused time to repair improvement, (ii) focused time between failures improvement, (iii) distributed time to repair improvement, (iv) distributed time between failures improvement, (v) focused time to repair and time between failures improvement, (vi) distributed time to repair and between failures improvement, (vii) hybrid time to repair improvement, (viii) hybrid time between failures improvements, (ix) time to repair improvement strategy towards the two capacity constrained resources, (x) time between failures improvement strategy towards the two capacity constrained resources. The ten strategies tested are variations of the three main strategies for improvement programs named focused, distributed and hybrid. Several comparisons among the effect of the ten strategies in lead time reduction were performed. The results indicated that for the flow shop analyzed, the focused strategies delivered the best results. When it is not possible to perform a large investment on the capacity constrained resources, companies should use hybrid approaches. An important contribution to the academy is the hybrid approach, which proposes a new way to direct the efforts of improvements. In addition, the study in a flow shop with two strong capacity constrained resources (more than 95% of utilization) is an important contribution to the literature. Another important contribution is the problem of allocation with two CCRs and the possibility of having floating capacity constrained resources. The results provided the best improvement strategies considering the different strategies of allocation of improvement programs and different positions of the capacity constrained resources. Finally, it is possible to state that both strategies, hybrid time to repair improvement and hybrid time between failures improvement, delivered best results compared to the respective distributed strategies. The main limitations of this study are mainly regarding the flow shop analyzed. Future work can further investigate different flow shop configurations like a varying number of workstations, different number of products or even different positions of the two capacity constrained resources.

Keywords: allocation of improvement programs, capacity constrained resource, hybrid strategy, lead time, mean time to repair, mean time between failures

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Authors: Janmejoy Gupta, Arnab Paul, Manjari Chakraborty

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Jharkhand is a state located in the eastern part of India. The Tropic of Cancer (23.5 degree North latitude line) passes through Ranchi district in Jharkhand. Mud huts with burnt clay tiled roofs in Jharkhand are an integral component of the state’s vernacular architecture. They come in various shapes, with a number of them having a courtyard type of plan. In general, it has been stated that designing dwellings with courtyards in them is a climate-responsive strategy in composite climate. The truth behind this hypothesis is investigated in this paper. In this paper, three types of mud huts with courtyards situated in Ranchi district in Jharkhand are taken as a study and through temperature measurements in the south-side rooms and courtyards, in addition to Autodesk Ecotect (Version 2011) software simulations, their thermal performance throughout the year are observed. Temperature measurements are specifically taken during the peak of summer and winter and the average temperatures in the rooms and courtyards during seven day-periods in peak of summer and peak of winter are plotted graphically. Thereafter, on the basis of the study and software simulations, the hypothesis is verified and the thermally better performing dwelling types in summer and winter identified among the three sub-types studied. Certain recommendations with respect to increasing thermal comfort in courtyard type mud huts in general are also made. It is found that all courtyard type dwellings do not necessarily show better thermal performance in summer and winter in composite climate. The U shaped dwelling with open courtyard on southern side offers maximum amount of thermal-comfort inside the rooms in the hotter part of the year and the square hut with a central courtyard, with the courtyard being closed from all sides, shows superior thermal performance in winter. The courtyards in all the three case-studies are found to get excessively heated up during summer.

Keywords: courtyard, mud huts, simulations, temperature measurements, thermal performance

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