Computation

This paper focuses on the production systems that may produce a proportion of recyclable defective products. The developed model is called an Economic Recycle Quantity (ERQ) model with the assumption of a full recovery of defective items. The defective parts are collected during the production-off time and can be used during the next production cycle of the same category. The demand rate of the non-defective items is a two-level piecewise factor—one during the production-run time and another during the production-off time. The developed model aims to optimize the total inventory cost, the order quantity, and the amount of recyclable defective items that represent the ERQ. The mathematical formulations of the model are deduced theoretically. The model was solved analytically, and the optimal results are illustrated. Sensitivity analysis is carried out to investigate the effect of varying system parameters and validate the proposed model. Results of the sensitivity analysis show that the consideration of defective part recycling reduces the total inventory cost where the raw material is reduced. The cost reduction is about 1%; of course, the environmental impact is more appreciated. Furthermore, the managerial implications are described, and the future perspectives are discussed. Full article

Small submersible drainage pumps are used to discharge leaking water and rainwater in buildings. In an emergency (e.g., heavy rain or accident), advance monitoring of the flow rate is essential to enable optimal operation, considering the point where the pump operates abnormally when the water level is increased rapidly. Moreover, pump performance optimization is crucial for energy-saving policy. Therefore, it is necessary to meet the challenges of submersible pump systems, including sustainability and pump efficiency. The final goal of this study was to develop an energy-saving and highly efficient submersible drainage pump capable of performing efficiently in emergencies. In particular, this paper targeted the hydraulic performance improvement of a submersible drainage pump model. Prior to the development of driving-mode-related technology capable of emergency response, a way to improve the performance characteristics of the existing submersible drainage pump was found. Disassembling of the current pump followed by reverse engineering was performed instead of designing a new pump. Numerical simulation was performed to analyze the flow characteristics and pump efficiency. An experiment was carried out to obtain the performance, and it was validated with numerical results. The results reveal that changing the cross-sectional shape of the impeller reduced the flow separation and enhanced velocity and pressure distributions. Also, it reduced the power and increased efficiency. The results also show that the pump’s efficiency was increased to 5.56% at a discharge rate of 0.17 m³/min, and overall average efficiency was increased to 6.53%. It was concluded that the submersible pump design method is suitable for the numerical designing of an optimized pump’s impeller and casing. This paper provides insight on the design optimization of pumps. Full article

A two-dimensional heat diffusion problem with a heat source that is a quasilinear parabolic problem is examined analytically and numerically. Periodic boundary conditions are employed. As the problem is nonlinear, Picard’s successive approximation theorem is utilized. We demonstrate the existence, uniqueness, and constant dependence of the solution on the data using the generalized Fourier method under specific conditions of natural regularity and consistency imposed on the input data. For the numerical solution, an implicit finite difference scheme is used. The results obtained from the analytical and numerical solutions closely match each other. Full article

Flash calculations are essential in reservoir engineering applications, most notably in compositional flow simulation and separation processes, to provide phase distribution factors, known as k-values, at a given pressure and temperature. The calculation output is subsequently used to estimate composition-dependent properties of interest, such as the equilibrium phases’ molar fraction, composition, density, and compressibility. However, when the flash conditions approach criticality, minor inaccuracies in the computed k-values may lead to significant deviation in the dependent properties, which is eventually inherited to the simulator, leading to large errors in the simulation. Although several machine-learning-based regression approaches have emerged to drastically accelerate flash calculations, the criticality issue persists. To address this problem, a novel resampling technique of the ML models’ training data population is proposed, which aims to fine-tune the training dataset distribution and optimally exploit the models’ learning capacity across various flash conditions. The results demonstrate significantly improved accuracy in predicting phase behavior results near criticality, offering valuable contributions not only to the subsurface reservoir engineering industry but also to the broader field of thermodynamics. By understanding and optimizing the model’s training, this research enables more precise predictions and better-informed decision-making processes in domains involving phase separation phenomena. The proposed technique is applicable to every ML-dominated regression problem, where properties dependent on the machine output are of interest rather than the model output itself. Full article

This study focuses on testing the efficiency of alternative bankruptcy prediction models (Altman, Ohlson, Zmijewski) and on assessing the possible reasons that led to the confirmation or not of the prevailing model. Data from financial statements of listed (Greek) construction companies before the economic crisis were utilized. The results showed that Altman’s main predictive model as well as the revised models have low overall predictability for all three years before bankruptcy. Full article

The typical and most widespread stress concentrators in the lower wing panels of aircraft are the drain holes located on the stringer vertical ribs. These are prime sources for the initiation and development of fatigue cracks, which lead to early failure of the wing structure. Therefore, improving fatigue life in these critical areas is one of the significant issues for research. Two combined methods of surface plastic treatment in the location around drain holes are discussed in this paper. Using the finite element method and ANSYS software, we created a finite element model and obtained nonlinear solution results in the case of tension in a plate with three holes. In addition, the development of residual stress due to the surface plastic treatment of the hole-adjacent areas was taken into account. In this paper, it is shown that after surface treatment of the corresponding areas of the holes, residual stress, which exceeds the yield stress for the plate material, is induced. When combined with alternative tensile stress, these reduce the amplitude of the local stresses, thus increasing the number of stress cycles before failure. The benefits of this technology were confirmed by fatigue test results, which include the fatigue failure types of the plates. Graphs showing the impact of applicable surface treatment combined methods on the number of cycles to failure were also plotted. Full article

This study develops a new definition of a fractional derivative that mixes the definitions of fractional derivatives with singular and non-singular kernels. This developed definition encompasses many types of fractional derivatives, such as the Riemann–Liouville and Caputo fractional derivatives for singular kernel types, as well as the Caputo–Fabrizio, the Atangana–Baleanu, and the generalized Hattaf fractional derivatives for non-singular kernel types. The associate fractional integral of the new mixed fractional derivative is rigorously introduced. Furthermore, a novel numerical scheme is developed to approximate the solutions of a class of fractional differential equations (FDEs) involving the mixed fractional derivative. Finally, an application in computational biology is presented. Full article

In recent times, there has been an increased demand for electric vehicles. In this context, the energy management of the electric motor, which are an important constituent of electric vehicles, plays a pivotal role. A lot of research has been conducted on the optimization of heat flow through electric motors, thus reducing the wastage of energy via heat. Futuristic power sources may increasingly rely on cutting-edge innovations like energy harvesting and self-powered induction motors. In this context, effective thermal management techniques are discussed in this paper. Importance was given to the potential energy losses, hotspots, the influence of overheating on the motor efficiency, different cooling strategies, certain experimental approaches, and power control techniques. Two types of thermal analysis computation methods, namely the lumped-parameter circuit method (LPCM) and the finite element method (FEM), are discussed. Also, this paper reviews different cooling strategies. The experimental research showed that the efficiency was greater by 11% with the copper rotor compared to the aluminum rotor. Each rotor type was reviewed based on the temperature rise and efficiency at higher temperatures. The water-cooling method reduced the working temperatures by 39.49% at the end windings, 41.67% at the side windings, and by a huge margin of 56.95% at the yoke of the induction motor compared to the air-cooling method; hence, the water-cooling method is better. Lastly, modern cooling strategies are proposed to provide an effective thermal management solution for squirrel-cage induction motors. Full article

In the search to cover the urgent need to combat infectious diseases, natural products have gained attention in recent years. The caespitate molecule, isolated from the plant Helichrysum caespititium of the Asteraceae family, is used in traditional African medicine. Caespitate is an acylphloroglucinol with biological activity. Acylphloroglucinols have attracted attention for treating tuberculosis due to their structural characteristics, highlighting the stabilizing effect of their intramolecular hydrogen bonds (IHBs). In this work, a conformational search for the caespitate was performed using the MM method. Posteriorly, DFT calculations with the APFD functional were used for full optimization and vibrational frequencies, obtaining stable structures. A population analysis was performed to predict the distribution of the most probable conformers. The calculations were performed in the gas phase and solution using the implicit SMD model for water, chloroform, acetonitrile, and DMSO solvents. Additionally, the multiscale ONIOM QM1/QM2 model was used to simulate the explicit solvent. The implicit and explicit solvent effects were evaluated on the global reactivity indexes using the conceptual-DFT approach. In addition, the QTAIM approach was applied to analyze the properties of the IHBs of the most energetically and populated conformers. The obtained results indicated that the most stable and populated conformer is in the gas phase, and chloroform has an extended conformation. However, water, acetonitrile, and DMSO have a hairpin shape. The optimized structures are well preserved in explicit solvent and the interaction energies for the IHBs were lower in explicit than implicit solvents due to non-covalent interactions formed between the solvent molecules. Finally, both methodologies, with implicit and explicit solvents, were validated with ¹H and ¹³C NMR experimental data. In both cases, the results agreed with the experimental data reported in the CDCl₃ solvent. Full article

This paper concerns the application of a long short-term memory model (LSTM) for high-resolution reconstruction of turbulent pressure fluctuation signals from sparse (reduced) data. The model’s training was performed using data from high-resolution computational fluid dynamics (CFD) simulations of high-speed turbulent boundary layers over a flat panel. During the preprocessing stage, we employed cubic spline functions to increase the fidelity of the sparse signals and subsequently fed them to the LSTM model for a precise reconstruction. We evaluated our reconstruction method with the root mean squared error (RMSE) metric and via inspection of power spectrum plots. Our study reveals that the model achieved a precise high-resolution reconstruction of the training signal and could be transferred to new unseen signals of a similar nature with extremely high success. The numerical simulations show promising results for complex turbulent signals, which may be experimentally or computationally produced. Full article

The prognosis of mixed-lineage leukemia (MLL) has remained a significant health concern, especially for infants. The minimal treatments available for this aggressive type of leukemia has been an ongoing problem. Chromosomal translocations of the KMT2A gene are known as MLL, which expresses MLL fusion proteins. A protein called menin is an important oncogenic cofactor for these MLL fusion proteins, thus providing a new avenue for treatments against this subset of acute leukemias. In this study, we report results using the structure-based drug design (SBDD) approach to discover potential novel MLL-mediated leukemia inhibitors from natural products against menin. The three-dimensional (3D) protein model was derived from Protein Databank (Protein ID: 4GQ4), and EasyModeller 4.0 and I-TASSER were used to fix missing residues during rebuilding. Out of the ten protein models generated (five from EasyModeller and I-TASSER each), one model was selected. The selected model demonstrated the most reasonable quality and had 75.5% of residues in the most favored regions, 18.3% of residues in additionally allowed regions, 3.3% of residues in generously allowed regions, and 2.9% of residues in disallowed regions. A ligand library containing 25,131 ligands from a Chinese database was virtually screened using AutoDock Vina, in addition to three known menin inhibitors. The top 10 compounds including ZINC000103526876, ZINC000095913861, ZINC000095912705, ZINC000085530497, ZINC000095912718, ZINC000070451048, ZINC000085530488, ZINC000095912706, ZINC000103580868, and ZINC000103584057 had binding energies of −11.0, −10.7, −10.6, −10.2, −10.2, −9.9, −9.9, −9.9, −9.9, and −9.9 kcal/mol, respectively. To confirm the stability of the menin–ligand complexes and the binding mechanisms, molecular dynamics simulations including molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) computations were performed. The amino acid residues that were found to be potentially crucial in ligand binding included Phe243, Met283, Cys246, Tyr281, Ala247, Ser160, Asn287, Asp185, Ser183, Tyr328, Asn249, His186, Leu182, Ile248, and Pro250. MI-2-2 and PubChem CIDs 71777742 and 36294 were shown to possess anti-menin properties; thus, this justifies a need to experimentally determine the activity of the identified compounds. The compounds identified herein were found to have good pharmacological profiles and had negligible toxicity. Additionally, these compounds were predicted as antileukemic, antineoplastic, chemopreventive, and apoptotic agents. The 10 natural compounds can be further explored as potential novel agents for the effective treatment of MLL-mediated leukemia. Full article

Recently, microreactors, which are tubular reactors capable of fast and highly efficient chemical reactions, have attracted attention. However, precise temperature control is required because temperature changes due to reaction heat can cause reactions to proceed differently from those designed. In a previous study, a single-input/output nonlinear control system was proposed using a model in which the microreactor is divided into three regions and the thermal equation is formulated considering the temperature gradient, but it could not control two different temperatures. In this paper, a multi-input, multi-output nonlinear control system was designed using operator theory. On the other hand, when the number of parallel microreactors is increased, a sensorless control method using M–SVR with a generalized Gaussian kernel was incorporated into the MIMO nonlinear control system from the viewpoint of cost reduction, and the effectiveness of the proposed method was confirmed via experimental results. Full article

Our research focused on an optimization algorithm. Our work makes three contributions. First, a new optimization algorithm, the Maritime Search and Rescue Algorithm (MSRA), is creatively proposed. The algorithm not only has better optimization performance, but also has the ability to plan the path to the best site. For other existing intelligent optimization algorithms, it has never been found that they have both of these performances. Second, the mathematical model of the MSRA was established, and the computer program pseudo-code was created. Third, the MSRA was verified by experiments. Full article

In this study, we applied a computer-based protocol to identify novel antioxidant agents that can reduce oxidative stress (OxS), which is one of the main hallmarks of several disorders, including cancer, cardiovascular disease, and neurodegenerative disorders. Accordingly, the identification of novel and safe agents, particularly natural products, could represent a valuable strategy to prevent and slow down the cellular damage caused by OxS. Employing two chemical libraries that were properly prepared and enclosing both natural products and world-approved and investigational drugs, we performed a high-throughput docking campaign to identify potential compounds that were able to target the KEAP1 protein. This protein is the main cellular component, along with NRF2, that is involved in the activation of the antioxidant cellular pathway. Furthermore, several post-search filtering approaches were applied to improve the reliability of the computational protocol, such as the evaluation of ligand binding energies and the assessment of the ADMET profile, to provide a final set of compounds that were evaluated by molecular dynamics studies for their binding stability. By following the screening protocol mentioned above, we identified a few undisclosed natural products and drugs that showed great promise as antioxidant agents. Considering the natural products, isoxanthochymol, gingerenone A, and meranzin hydrate showed the best predicted profile for behaving as antioxidant agents, whereas, among the drugs, nedocromil, zopolrestat, and bempedoic acid could be considered for a repurposing approach to identify possible antioxidant agents. In addition, they showed satisfactory ADMET properties with a safe profile, suggesting possible long-term administration. In conclusion, the identified compounds represent a valuable starting point for the identification of novel, safe, and effective antioxidant agents to be employed in cell-based tests and in vivo studies to properly evaluate their action against OxS and the optimal dosage for exerting antioxidant effects. Full article

Currently, the sampling problem has gained wide popularity in the field of autonomous mobile agent control due to the wide range of practical and fundamental problems described with its framework. This paper considers a combined decentralized control strategy that incorporates both elements of biologically inspired and gradient-based approaches. Its key feature is multitasking, consisting in the possibility of solving several tasks in parallel included in the sampling problem: localization and monitoring of several sources and restoration of the given level line boundaries. Full article

This study introduces a mathematical model for electrolytic chemical reactions, employing an energy variation approach grounded in classical thermodynamics. Our model combines electrostatics and chemical reactions within well-defined energetic and dissipative functionals. Extending the energy variation method to open systems consisting of charge, mass, and energy inputs, this model explores energy transformation from one form to another. Electronic devices and biological channels and transporters are open systems. By applying this generalized approach, we investigate the conversion of an electrical current to a proton flow by cytochrome c oxidase, a vital mitochondrial enzyme contributing to ATP production, the ‘energetic currency of life’. This model shows how the enzyme’s structure directs currents and mass flows governed by energetic and dissipative functionals. The interplay between electron and proton flows, guided by Kirchhoff’s current law within the mitochondrial membrane and the mitochondria itself, determines the function of the systems, where electron flows are converted into proton flows and gradients. This important biological system serves as a practical example of the use of energy variation methods to deal with electrochemical reactions in open systems. We combine chemical reactions and Kirchhoff’s law in a model that is much simpler to implement than a full accounting of all the charges in a chemical system. Full article

In August 2020, the World Health Assembly launched a global initiative to eliminate cervical cancer by 2030, setting three primary targets. One key goal is to achieve a 70% screening coverage rate for cervical cancer, primarily relying on the precise analysis of Papanicolaou (Pap) or digital Pap smears. However, the responsibility of reviewing Pap smear samples to identify potentially cancerous cells primarily falls on pathologists—a task known to be exceptionally challenging and time-consuming. This paper proposes a solution to address the shortage of pathologists for cervical cancer screening. It leverages the OpenAI-GYM API to create a deep reinforcement learning environment utilizing liquid-based Pap smear images. By employing the Proximal Policy Optimization algorithm, autonomous agents navigate Pap smear images, identifying cells with the aid of rewards, penalties, and accumulated experiences. Furthermore, the use of a pre-trained convolutional neuronal network like Res-Net50 enhances the classification of detected cells based on their potential for malignancy. The ultimate goal of this study is to develop a highly efficient, automated Papanicolaou analysis system, ultimately reducing the need for human intervention in regions with limited pathologists. Full article

The paper deals with the exploration of subsequences of polygonal numbers of different sides derived through step-by-step elimination of terms of the original sequences. Eliminations are based on special rules similarly to how the classic sieve of Eratosthenes was developed through the elimination of multiples of primes. These elementary number theory activities, appropriate for technology-enhanced secondary mathematics education courses, are supported by a spreadsheet, Wolfram Alpha, Maple, and the Online Encyclopedia of Integer Sequences. General formulas for subsequences of polygonal numbers referred to in the paper as polygonal number sieves of order k, that include base-two exponential functions of k, have been developed. Different problem-solving approaches to the derivation of such and other sieves based on the technology-immune/technology-enabled framework have been used. The accuracy of computations and mathematical reasoning is confirmed through the technique of computational triangulation enabled by using more than one digital tool. A few relevant excerpts from the history of mathematics are briefly featured. Full article

The laboratory measurements conducted on Vaca Muerta formation samples demonstrate stress-dependent elastic behavior and compaction under representative in situ conditions. The experimental results reveal that the analyzed samples display elastoplastic deformation and shear-enhanced compaction as primary plasticity mechanisms. These experimental findings contradict the expected linear elastic response anticipated before brittle failure, as reported in several studies on the geomechanical characterization of the Vaca Muerta formation. Therefore, we present a comprehensive laboratory analysis of Vaca Muerta formation samples showing their nonlinear elastic behavior and irrecoverable shear-enhanced compaction. Additionally, we calibrate an elastoplastic constitutive model based on these experimental observations. The resulting model accurately reproduces the observed phenomena, playing a pivotal role in geoengineering applications within the energy industry. Full article