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Keywords = numerical multiparametric modelling

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37 pages, 5397 KB  
Article
Vibration Mitigation in a Pitch–Roll Ship Motion Under Multi-Parametric Excitations Using Proportional–Derivative Controllers
by Rageh K. Hussein, Yasmeen M. Mohamed, Ashraf Taha EL-Sayed and Galal M. Moatimid
Mathematics 2026, 14(7), 1100; https://doi.org/10.3390/math14071100 - 24 Mar 2026
Viewed by 294
Abstract
Vessel vibrations have serious safety risks and must be effectively mitigated. This study investigates the reduction in ship pitch–roll vibrations modeled as a two degrees of freedom of nonlinear spring–pendulum system subjected to multi-parametric excitation, using proportional–derivative controller. The main objective is to [...] Read more.
Vessel vibrations have serious safety risks and must be effectively mitigated. This study investigates the reduction in ship pitch–roll vibrations modeled as a two degrees of freedom of nonlinear spring–pendulum system subjected to multi-parametric excitation, using proportional–derivative controller. The main objective is to develop a rapid and efficient analytical approach to nonlinear vibration analysis. A non-perturbative approach is employed to transform weakly nonlinear oscillators of ordinary differential equations into equivalent linear ones without using Taylor expansions. He’s frequency formula plays a central role in this transformation. The resulting parametric solutions are validated using Mathematica Software (v13) and show a strong agreement with the original nonlinear model. The effects of various parameters on stability are examined. Theoretical analysis is conducted using the multiple time scales method to identify worst resonance conditions and derive frequency response equations. Stability near simultaneous sub-harmonic resonance is assessed using Routh–Hurwitz criterion. Numerical simulations based on the fourth-order Runge–Kutta method confirm the effectiveness of proportional–derivative control. Excellent agreement between analytical and numerical results demonstrates the accuracy, efficiency, and practical applicability of the proposed method. Full article
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24 pages, 3300 KB  
Article
Design-Oriented Phenomenological Modelling Approach for Seismic Analyses of Multi-Storey CLT Buildings
by Valentino Nicolussi, Andrea Polastri, Diego Alejandro Talledo, Stefano Pacchioli and Luca Pozza
Buildings 2026, 16(6), 1249; https://doi.org/10.3390/buildings16061249 - 21 Mar 2026
Viewed by 248
Abstract
This work proposes a design-oriented numerical modelling approach for predicting the seismic response of multi-storey Cross-Laminated Timber (CLT) buildings. The model is based on a phenomenological approach and is capable of accurately replicating the seismic behaviour of multi-storey CLT wall systems by means [...] Read more.
This work proposes a design-oriented numerical modelling approach for predicting the seismic response of multi-storey Cross-Laminated Timber (CLT) buildings. The model is based on a phenomenological approach and is capable of accurately replicating the seismic behaviour of multi-storey CLT wall systems by means of a properly calibrated equivalent wall stiffness, taking into account both connections and panel deformability. An extensive set of multi-parametric linear analyses is performed to calibrate the wall equivalent stiffness by varying significant design parameters such as: CLT wall geometry, connection pattern, seismic mass and level of seismic intensity. An ad hoc iterative procedure is developed in order to calibrate the wall equivalent stiffness in terms of significant design parameters (e.g., principal elastic period, internal forces in the connection elements and inter-storey drifts). The aim of the procedure was to minimise the error between the results obtained with the proposed phenomenological model and those obtained with refined numerical models. The latter were designed to accurately reproduce the actual response of the CLT systems analysed. The results of the multi-parametric analyses are discussed and summarised in a design abacus that allows a direct implementation of the proposed phenomenological model and, therefore, a simple and efficient seismic analysis for CLT buildings. Full article
(This article belongs to the Section Building Structures)
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19 pages, 2178 KB  
Article
Characterization of the Flexible Operation Region of a District Heating System in Coordination with an Electrical Power System
by Haifeng Zhang, Yifu Zhang, Jiajun Zhang, Hairun Li and Runzi Lin
Electronics 2026, 15(3), 536; https://doi.org/10.3390/electronics15030536 - 26 Jan 2026
Viewed by 294
Abstract
The district heating system (DHS) can provide flexibility to the electrical power system (EPS) in the coordinated dispatch of an integrated power and heat system (IPHS). To exploit the energy storage capacity of the DHS and support the flexible IPHS operation, it is [...] Read more.
The district heating system (DHS) can provide flexibility to the electrical power system (EPS) in the coordinated dispatch of an integrated power and heat system (IPHS). To exploit the energy storage capacity of the DHS and support the flexible IPHS operation, it is essential to characterize the flexible operation region (FOR) of the DHS. This paper proposes an FOR characterization method for the DHS, based on a Farkas-cut outer approximation algorithm (FCOAA). The FOR characterization is formulated as a polyhedral projection problem. Within the FCOAA-based framework, the feasible cut generation model is constructed as a bilinear programming problem, which is relaxed by using the normalized multiparametric disaggregation technique (NMDT) and converted into a mixed-integer linear programming (MILP) problem. Numerical simulations on a 6-bus/6-node IPHS are carried out to validate the proposed method, and key factors influencing the flexibility of the DHS are analyzed. Full article
(This article belongs to the Section Industrial Electronics)
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23 pages, 3882 KB  
Article
Thermomechanics and Thermophysics of Optical Fiber Polymer Coating
by Aleksandr N. Trufanov, Anna A. Kamenskikh and Yulia I. Lesnikova
Polymers 2026, 18(2), 271; https://doi.org/10.3390/polym18020271 - 20 Jan 2026
Viewed by 647
Abstract
The viscoelastic properties of ultraviolet radiation-curable polymer coatings of optical fibers were studied experimentally and numerically. The test setup was completed, and a series of natural experiments were conducted for an extended temperature range from −110 °C to +120 °C using a dynamic [...] Read more.
The viscoelastic properties of ultraviolet radiation-curable polymer coatings of optical fibers were studied experimentally and numerically. The test setup was completed, and a series of natural experiments were conducted for an extended temperature range from −110 °C to +120 °C using a dynamic mechanical analyzer (DMA). Discrete dependencies of the complex modulus on temperature and frequency of kinematic loading were obtained. The problem of multiparametric optimization was solved. Defining relations were obtained for protective coating polymers, making it possible to describe the thermomechanical behavior of the glass-forming materials under consideration in a wide temperature range, including relaxation transition. The optimal solution was found for 18 series terms at the selected reference temperature Tr = −70 °C, C1 = 20.036, and C2 = 32.666 for the DeSolite 3471-1-152A material. The optimal solution was found for 60 series terms at the selected reference temperature Tr = 0 °C, C1 = 40,242.2827, and C2 = 267,448.888 for the DeSolite DS-2015 material. The models were verified according to the data of creep experiments. The capabilities of the viscoelastic model were demonstrated by the example of a numerical experiment on free thermal heating/cooling of a Panda-type optical fiber. Full article
(This article belongs to the Special Issue Polymer Thin Films and Their Applications)
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16 pages, 3147 KB  
Article
A Note on Multi-Index Mittag-Leffler Functions and Parametric Laguerre-Type Exponentials
by Hari Mohan Srivastava, Diego Caratelli and Paolo Emilio Ricci
Axioms 2025, 14(9), 705; https://doi.org/10.3390/axioms14090705 - 18 Sep 2025
Cited by 1 | Viewed by 863
Abstract
This paper explores the eigenfunctions of specific Laguerre-type parametric operators to develop multi-parametric models, which are associated with a class of the generalized Mittag-Leffler type functions, for dynamical systems and population dynamics. By leveraging these multi-parametric approaches, we introduce new concepts in number [...] Read more.
This paper explores the eigenfunctions of specific Laguerre-type parametric operators to develop multi-parametric models, which are associated with a class of the generalized Mittag-Leffler type functions, for dynamical systems and population dynamics. By leveraging these multi-parametric approaches, we introduce new concepts in number theory, specifically those involving multi-parametric Bernoulli and Euler numbers, along with other related polynomials. Several numerical examples, which are generated by using the computer algebra program Mathematica© (Version 14.3), demonstrate the effectiveness of the models that we have presented and analyzed in this paper. Full article
(This article belongs to the Special Issue Special Functions and Related Topics, 2nd Edition)
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18 pages, 3836 KB  
Article
A Microfluidic Approach for Assessing the Rheological Properties of Healthy Versus Thalassemic Red Blood Cells
by Hao Jiang, Xueying Li, Zhuoyan Liu, Siyu Luo, Junbin Huang, Chun Chen, Rui Chen and Fenfang Li
Micromachines 2025, 16(8), 957; https://doi.org/10.3390/mi16080957 - 19 Aug 2025
Cited by 4 | Viewed by 1971
Abstract
The deformability of red blood cells (RBCs) is critical for microvascular circulation and is impaired in hematological disorders such as thalassemia, a prevalent public health concern in Guangdong, China. While microfluidics enable high-precision deformability assessment, current studies lack standardization in deformation metrics and [...] Read more.
The deformability of red blood cells (RBCs) is critical for microvascular circulation and is impaired in hematological disorders such as thalassemia, a prevalent public health concern in Guangdong, China. While microfluidics enable high-precision deformability assessment, current studies lack standardization in deformation metrics and rarely investigate post-deformation recovery dynamics. This study introduces an automated microfluidic platform for systematically evaluating RBC deformability in healthy and thalassemic individuals. A biomimetic chip featuring 4 µm, 8 µm, and 16 µm wide channels (7 µm in height) was designed to simulate capillary dimensions, with COMSOL CFD numerical modeling validating shear stress profiles. RBC suspensions (107 cells/mL in DPBS) were hydrodynamically focused through constrictions while high-speed imaging (15,000 fps) captured deformation–recovery dynamics. Custom-built algorithms with deep-learning networks automated cell tracking, contour analysis, and multi-parametric quantification. Validation confirmed significantly reduced deformability in Paraformaldehyde (PFA)-treated RBCs compared to normal controls. Narrower channels and higher flow velocities amplified shear-induced deformations, with more deformable cells exhibiting faster post-constriction shape recovery. Crucially, the platform distinguished thalassemia patient-derived RBCs from healthy samples, revealing significantly lower deformability in diseased cells, particularly in 4 µm channels. These results establish a standardized, high-throughput framework for RBC mechanical characterization, uncovering previously unreported recovery dynamics and clinically relevant differences in deformability in thalassemia. The method’s diagnostic sensitivity highlights its translational potential for screening hematological disorders. Full article
(This article belongs to the Special Issue Application of Microfluidic Technology in Bioengineering)
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11 pages, 5355 KB  
Article
Adaptive-Step Perturb-and-Observe Algorithm for Multidimensional Phase Noise Stabilization in Fiber-Based Multi-Arm Mach–Zehnder Interferometers
by H. Abarzúa, C. Melo, S. E. Restrepo, S. Vergara, D. Sbarbaro, G. Cañas, G. Lima, G. Saavedra and J. Cariñe
Algorithms 2024, 17(12), 534; https://doi.org/10.3390/a17120534 - 21 Nov 2024
Cited by 2 | Viewed by 1591
Abstract
Fiber-optic Mach–Zehnder interferometers are widely used in research areas such as telecommunications, spectroscopy, and quantum information. These optical structures are known to be affected by phase fluctuations that are usually modeled as multiparametric noise. This multidimensional noise must be stabilized or compensated for [...] Read more.
Fiber-optic Mach–Zehnder interferometers are widely used in research areas such as telecommunications, spectroscopy, and quantum information. These optical structures are known to be affected by phase fluctuations that are usually modeled as multiparametric noise. This multidimensional noise must be stabilized or compensated for to enable fiber-optic Mach–Zehnder architectures for practical applications. In this work, we study the effectiveness of a modified Perturb-and-Observe (P&O) algorithm to control multidimensional phase noise in fiber-based multi-arm Mach–Zehnder interferometers. We demonstrate the feasibility of stabilizing multidimensional phase noise by numerical simulations using a simple feedback control scheme and analyze the algorithm’s performance for systems up to dimension 8×8. We achieved minimal steady-state errors that guarantee high optical visibility in complex optical systems with N×N matrices (with N=[2,3,4,5,6,7,8]). Full article
(This article belongs to the Section Algorithms for Multidisciplinary Applications)
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15 pages, 4229 KB  
Article
Regular and Chaotic Vibrations of a Nonlinear Rotor-Stator System
by Urszula Ferdek
Appl. Sci. 2024, 14(22), 10214; https://doi.org/10.3390/app142210214 - 7 Nov 2024
Cited by 3 | Viewed by 1666
Abstract
The paper is concerned with the analysis of a six-degree-of-freedom non-linear model which describes the vibrations of a rotor. The model takes into account the impacts between the rotating element and a limiter of motion. Using numerical integration and spectrum analysis, the influence [...] Read more.
The paper is concerned with the analysis of a six-degree-of-freedom non-linear model which describes the vibrations of a rotor. The model takes into account the impacts between the rotating element and a limiter of motion. Using numerical integration and spectrum analysis, the influence of the excitation frequency, static loads, and the position of the limiter of motion on the type of vibrations of the system was studied. A multiparametric analysis has been performed to determine the areas of influence of two system parameters on the type of excited vibrations. Different types of vibration are further illustrated by plots of time histories, frequency spectra, phase portraits, stroboscopic portraits and bifurcation diagrams. The quality index of the system has also been determined and defined as the average value of the rotor kinetic energy. Depending on the parameters of the system, periodic, quasi-periodic or chaotic oscillations take place. The article primarily focuses on the risk of chaotic vibrations occurring in the system. Full article
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24 pages, 24217 KB  
Article
Evaluating the Impact of DEM Spatial Resolution on 3D Rockfall Simulation in GIS Environment
by Maria P. Kakavas, Paolo Frattini, Alberto Previati and Konstantinos G. Nikolakopoulos
Geosciences 2024, 14(8), 200; https://doi.org/10.3390/geosciences14080200 - 29 Jul 2024
Cited by 3 | Viewed by 2304
Abstract
Rockfalls are natural geological phenomena characterized by the abrupt detachment and freefall descent of rock fragments from steep slopes. These events exhibit considerable variability in scale, velocity, and trajectory, influenced by the geological composition of the slope, the topography, and other environmental conditions. [...] Read more.
Rockfalls are natural geological phenomena characterized by the abrupt detachment and freefall descent of rock fragments from steep slopes. These events exhibit considerable variability in scale, velocity, and trajectory, influenced by the geological composition of the slope, the topography, and other environmental conditions. By employing advanced modeling techniques and terrain analysis, researchers aim to predict and control rockfall hazards to prevent casualties and protect properties in areas at risk. In this study, two rockfall events in the villages of Myloi and Platiana of Ilia prefecture were examined. The research was conducted by means of HY-STONE software, which performs 3D numerical modeling of the motion of non-interacting blocks. To perform this modeling, input files require the processing of base maps and datasets in a GIS environment. Stochastic modeling and 3D descriptions of slope topography, based on Digital Elevation Models (DEMs) without spatial resolution limitations, ensure multiscale analysis capabilities. Considering this capability, seven freely available DEMs, derived from various sources, were applied in HY-STONE with the scope of performing a large number of multiparametric analyses and selecting the most appropriate and efficient DEM for the software requirements. All the necessary data for the multiparametric analyses were generated within a GIS environment, utilizing either the same restitution coefficients and rolling friction coefficient or varying ones. The results indicate that finer-resolution DEMs capture detailed terrain features, enabling the precise identification of rockfall source areas and an accurate depiction of the kinetic energy distribution. Further, the results show that a correct application of the model to different DEMs requires a specific parametrization to account for the different roughness of the models. Full article
(This article belongs to the Special Issue Earth Observation by GNSS and GIS Techniques)
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17 pages, 3364 KB  
Article
Improved Delivery of Nanoscale Zero-Valent Iron Particles and Simplified Design Tools for Effective Aquifer Nanoremediation
by Carlo Bianco, Federico Mondino and Alessandro Casasso
Water 2023, 15(12), 2303; https://doi.org/10.3390/w15122303 - 20 Jun 2023
Cited by 8 | Viewed by 3001
Abstract
The subsurface injection of nanoscale zero-valent iron particles (nZVI) for the in situ reductive remediation of contaminated aquifers has grown over the last 25 years. However, several efforts are still being made to improve the stability and delivery of nZVI and to simplify [...] Read more.
The subsurface injection of nanoscale zero-valent iron particles (nZVI) for the in situ reductive remediation of contaminated aquifers has grown over the last 25 years. However, several efforts are still being made to improve the stability and delivery of nZVI and to simplify the procedure for site-specific injection design. In this study, the injectability and mobility of a commercial nZVI-based reactive gel was tested in a radial geometry laboratory setup. The gel proved to be highly mobile in sandy porous media, allowing for the achievement of a radius of influence (ROI) of 0.7 m with a homogeneous nZVI distribution within the domain. The experimental results therefore confirmed that nZVI permeation injection with a good radius of influence is possible in conductive formations. The software MNMs 2023 (Micro- and Nanoparticle transport, filtration, and clogging Model-Suite) was then applied to model the radial transport experiment and extrapolate results with the aim of developing a new graphical tool for simple and effective nZVI permeation injection design. For this purpose, 1800 numerical simulations were performed to build two multiparametric maps to predict the expected ROI in two typical aquifer lithologies and over a wide range of operating conditions. Full article
(This article belongs to the Special Issue Coupled Flow and Reactive Transport Processes in Subsoil)
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17 pages, 4148 KB  
Article
Multiparametric Guided-Mode Resonance Biosensor Monitoring Bulk and Surface-Film Variations
by Joseph A. Buchanan-Vega and Robert Magnusson
Chemosensors 2022, 10(12), 541; https://doi.org/10.3390/chemosensors10120541 - 17 Dec 2022
Cited by 1 | Viewed by 3307
Abstract
A guided-mode resonance (GMR) sensor with multiple resonant modes is used to measure the collection of biomolecules on the sensor surface and the index of refraction of the sensor environment (bulk). The number of sensor variables that can be monitored (biolayer index of [...] Read more.
A guided-mode resonance (GMR) sensor with multiple resonant modes is used to measure the collection of biomolecules on the sensor surface and the index of refraction of the sensor environment (bulk). The number of sensor variables that can be monitored (biolayer index of refraction, biolayer thickness, and bulk, or background, index of refraction) is determined by the number of supported resonant modes that are sensitive to changes in these variable values. The sensor we use has a grating and homogeneous layer, both of which are made of silicon nitride (Si3N4), on a quartz substrate. In this work, we simulate the sensor reflection response as a biolayer grows on the sensor surface at thicknesses from 0 to 20 nm and biolayer indices of refraction from 1.334 to 1.43 RIU; simultaneously, we vary the bulk index of refraction from 1.334 to 1.43 RIU. In the specified span of sensor variable values, the resonance wavelength shifts for 2023 permutations of the biolayer index of refraction, biolayer thickness, and bulk index of refraction are calculated and accurately inverted. Inversion is the process of taking resonant wavelength shifts, for resonant modes of a sensor, as input, and finding a quantitative variation of sensor variables as output. Analysis of the spectral data is performed programmatically with MATLAB. Using experimentally measured resonant wavelength shifts, changes in the values of biolayer index of refraction, biolayer thickness, and bulk index of refraction are determined. In a model experiment, we deposit Concanavalin A (Con A) on our sensor and subsequently deposit yeast, which preferentially bonds to Con A. A unique contribution of our work is that biolayer index and biolayer thickness are simultaneously determined. Full article
(This article belongs to the Collection Optical Chemosensors and Biosensors)
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19 pages, 4054 KB  
Article
Multiparametric Magnetic Resonance Imaging and Metabolic Characterization of Patient-Derived Xenograft Models of Clear Cell Renal Cell Carcinoma
by Joao Piraquive Agudelo, Deepti Upadhyay, Dalin Zhang, Hongjuan Zhao, Rosalie Nolley, Jinny Sun, Shubhangi Agarwal, Robert A. Bok, Daniel B. Vigneron, James D. Brooks, John Kurhanewicz, Donna M. Peehl and Renuka Sriram
Metabolites 2022, 12(11), 1117; https://doi.org/10.3390/metabo12111117 - 15 Nov 2022
Cited by 7 | Viewed by 2707
Abstract
Patient-derived xenografts (PDX) are high-fidelity cancer models typically credentialled by genomics, transcriptomics and proteomics. Characterization of metabolic reprogramming, a hallmark of cancer, is less frequent. Dysregulated metabolism is a key feature of clear cell renal cell carcinoma (ccRCC) and authentic preclinical models are [...] Read more.
Patient-derived xenografts (PDX) are high-fidelity cancer models typically credentialled by genomics, transcriptomics and proteomics. Characterization of metabolic reprogramming, a hallmark of cancer, is less frequent. Dysregulated metabolism is a key feature of clear cell renal cell carcinoma (ccRCC) and authentic preclinical models are needed to evaluate novel imaging and therapeutic approaches targeting metabolism. We characterized 5 PDX from high-grade or metastatic ccRCC by multiparametric magnetic resonance imaging (MRI) and steady state metabolic profiling and flux analysis. Similar to MRI of clinical ccRCC, T2-weighted images of orthotopic tumors of most PDX were homogeneous. The increased hyperintense (cystic) areas observed in one PDX mimicked the cystic phenotype typical of some RCC. The negligible hypointense (necrotic) areas of PDX grown under the highly vascularized renal capsule are beneficial for preclinical studies. Mean apparent diffusion coefficient (ADC) values were equivalent to those of ccRCC in human patients. Hyperpolarized (HP) [1-13C]pyruvate MRI of PDX showed high glycolytic activity typical of high-grade primary and metastatic ccRCC with considerable intra- and inter-tumoral variability, as has been observed in clinical HP MRI of ccRCC. Comparison of steady state metabolite concentrations and metabolic flux in [U-13C]glucose-labeled tumors highlighted the distinctive phenotypes of two PDX with elevated levels of numerous metabolites and increased fractional enrichment of lactate and/or glutamate, capturing the metabolic heterogeneity of glycolysis and the TCA cycle in clinical ccRCC. Culturing PDX cells and reimplanting to generate xenografts (XEN), or passaging PDX in vivo, altered some imaging and metabolic characteristics while transcription remained like that of the original PDX. These findings show that PDX are realistic models of ccRCC for imaging and metabolic studies but that the plasticity of metabolism must be considered when manipulating PDX for preclinical studies. Full article
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18 pages, 6212 KB  
Article
Numerical Simulation on Temperature and Moisture Fields Around Cooling Towers Used in Mine Ventilation System
by Maxim Zhelnin, Anastasiia Kostina, Oleg Plekhov, Artem Zaitsev and Dmitriy Olkhovskiy
Fluids 2022, 7(10), 317; https://doi.org/10.3390/fluids7100317 - 28 Sep 2022
Cited by 2 | Viewed by 3154
Abstract
For heat rejection, small air-cooling towers are widely used in mine ventilation systems. However, the thermal efficiency of the cooling towers can be significantly affected by their geometrical arrangement and crosswind conditions. In certain ambient conditions, heated air coming from an exit of [...] Read more.
For heat rejection, small air-cooling towers are widely used in mine ventilation systems. However, the thermal efficiency of the cooling towers can be significantly affected by their geometrical arrangement and crosswind conditions. In certain ambient conditions, heated air coming from an exit of one tower can flow to intakes of other towers, which leads to a reduction in the thermal efficiency of the entire ventilation system. The aim of this study was to investigate the influence of crosswind speed and tower spacing on the temperature and moisture content of intakes of cooling towers. For this purpose, a three-dimensional CFD model of the non-isothermal turbulent flow of moist air around cooling towers is proposed. The model is based on the Reynolds-averaged Navier–Stokes equations with a standard turbulence model which are supplemented by heat transfer and moisture transport equations. The investigation of the effects of the crosswind speed and the tower spacing was carried out for two cooling towers by multiparametric numerical simulation using the CFD model. It was shown that the upstream tower protects the downstream one from the effect of the crosswind. The increase in the crosswind speed causes a rise in temperature and moisture content at the intakes of the downstream tower. The increase in the tower spacing, in general, contributes to a decrease in air temperature at the intakes of the downstream tower. However, at low crosswind speed, the heat transfer at the intakes can rise with the tower spacing due to a reduction in the protection possibilities of the upstream tower. Results of the numerical simulation of airflow around three cooling towers indicated that the increase in the number of cooling towers contributes to a rise in temperature and moisture content at the intakes. Full article
(This article belongs to the Special Issue Fluid Flows in Geotechnical Engineering)
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26 pages, 7639 KB  
Article
Deep Gaussian Process for the Approximation of a Quadratic Eigenvalue Problem: Application to Friction-Induced Vibration
by Jeremy Sadet, Franck Massa, Thierry Tison, El-Ghazali Talbi and Isabelle Turpin
Vibration 2022, 5(2), 344-369; https://doi.org/10.3390/vibration5020020 - 10 Jun 2022
Cited by 4 | Viewed by 3466
Abstract
Despite numerous works over the past two decades, friction-induced vibrations, especially braking noises, are a major issue for transportation manufacturers as well as for the scientific community. To study these fugitive phenomena, the engineers need numerical methods to efficiently predict the mode coupling [...] Read more.
Despite numerous works over the past two decades, friction-induced vibrations, especially braking noises, are a major issue for transportation manufacturers as well as for the scientific community. To study these fugitive phenomena, the engineers need numerical methods to efficiently predict the mode coupling instabilities in a multiparametric context. The objective of this paper is to approximate the unstable frequencies and the associated damping rates extracted from a complex eigenvalue analysis under variability. To achieve this, a deep Gaussian process is considered to fit the non-linear and non-stationary evolutions of the real and imaginary parts of complex eigenvalues. The current challenge is to build an efficient surrogate modelling, considering a small training set. A discussion about the sample distribution density effect, the training set size and the kernel function choice is proposed. The results are compared to those of a Gaussian process and a deep neural network. A focus is made on several deceptive predictions of surrogate models, although the better settings were well chosen in theory. Finally, the deep Gaussian process is investigated in a multiparametric analysis to identify the best number of hidden layers and neurons, allowing a precise approximation of the behaviours of complex eigensolutions. Full article
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18 pages, 7511 KB  
Article
In Silico Molecular Docking Analysis of Karanjin against Alzheimer’s and Parkinson’s Diseases as a Potential Natural Lead Molecule for New Drug Design, Development and Therapy
by Charles Gnanaraj, Mahendran Sekar, Shivkanya Fuloria, Shasank S. Swain, Siew Hua Gan, Kumarappan Chidambaram, Nur Najihah Izzati Mat Rani, Tavamani Balan, Sarah Stephenie, Pei Teng Lum, Srikanth Jeyabalan, M. Yasmin Begum, Vivek Chandramohan, Lakshmi Thangavelu, Vetriselvan Subramaniyan and Neeraj Kumar Fuloria
Molecules 2022, 27(9), 2834; https://doi.org/10.3390/molecules27092834 - 29 Apr 2022
Cited by 80 | Viewed by 12462
Abstract
Parkinson’s disease (PD) and Alzheimer’s disease (AD) are neurodegenerative disorders that have emerged as among the serious health problems of the 21st century. The medications currently available to treat AD and PD have limited efficacy and are associated with side effects. Natural products [...] Read more.
Parkinson’s disease (PD) and Alzheimer’s disease (AD) are neurodegenerative disorders that have emerged as among the serious health problems of the 21st century. The medications currently available to treat AD and PD have limited efficacy and are associated with side effects. Natural products are one of the most vital and conservative sources of medicines for treating neurological problems. Karanjin is a furanoflavonoid, isolated mainly from Pongamia pinnata with several medicinal plants, and has been reported for numerous health benefits. However, the effect of karanjin on AD and PD has not yet been systematically investigated. To evaluate the neuroprotective effect of karanjin, extensive in silico studies starting with molecular docking against five putative targets for AD and four targets for PD were conducted. The findings were compared with three standard drugs using Auto Dock 4.1 and Molegro Virtual Docker software. Additionally, the physiochemical properties (Lipinski rule of five), drug-likeness and parameters including absorption, distribution, metabolism, elimination and toxicity (ADMET) profiles of karanjin were also studied. The molecular dynamics (MD) simulations were performed with two selective karanjin docking complexes to analyze the dynamic behaviors and binding free energy at 100 ns time scale. In addition, frontier molecular orbitals (FMOs) and density-functional theory (DFT) were also investigated from computational quantum mechanism perspectives using the Avogadro-ORCA 1.2.0 platform. Karanjin complies with all five of Lipinski’s drug-likeness rules with suitable ADMET profiles for therapeutic use. The docking scores (kcal/mol) showed comparatively higher potency against AD and PD associated targets than currently used standard drugs. Overall, the potential binding affinity from molecular docking, static thermodynamics feature from MD-simulation and other multiparametric drug-ability profiles suggest that karanjin could be considered as a suitable therapeutic lead for AD and PD treatment. Furthermore, the present results were strongly correlated with the earlier study on karanjin in an Alzheimer’s animal model. However, necessary in vivo studies, clinical trials, bioavailability, permeability and safe dose administration, etc. must be required to use karanjin as a potential drug against AD and PD treatment, where the in silico results are more helpful to accelerate the drug development. Full article
(This article belongs to the Special Issue Drug Development Inspired by Natural Products)
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