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Search results for: STENCIL COMPUTATIONS
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublicationThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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Efficient knowledge-based optimization of expensive computational models using adaptive response correction
PublicationComputer simulation has become an indispensable tool in engineering design as they allow an accurate evaluation of the system performance. This is critical in order to carry out the design process in a reliable manner without costly prototyping and physical measurements. However, high-fidelity computer simulations are computationally expensive. This turns to be a fundamental bottleneck when it comes to design automation using numerical...
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A high-accuracy method of computation of x-ray waves propagation through an optical system consisting of many lenses
PublicationThe propagation of X-ray waves through an optical system consisting of many X-ray refractive lenses is considered. Two differential equations are contemplated for solving the problem for electromagnetic wave propagation: first – an equation for the electric field, second – an equation derived for a complex phase of an electric field. Both equations are solved by the use of a finite-difference method. The simulation error is estimated...
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A new concept of PWM duty cycle computation using the Barycentric Coordinates in a Three-Dimensional voltage vectors arrangement
PublicationThe paper presents a novel approach to the Pulse Width Modulation (PWM) duty cycle computing for complex or irregular voltage vector arrangements in the two (2D) and three–dimensional (3D) Cartesian coordinate systems. The given vectors arrangement can be built using at least three vectors or collections with variable number of involved vectors (i.e. virtual vectors). Graphically, these vectors form a convex figure, in particular,...
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Computational simulation of motion of a rescue module during its launching from ship at rough sea
PublicationThis paper is a continuation of the work titled : “A comp utational model for simulation of motion of rescue module during its launching from stern ramp of a ship at rough sea”. It presents results of computer simulations of motion of a rescue module with embarked persons during its launching on rollers along stern ramp of a ship at rough sea. The simulations were conducted for a selected ship fitted with a launching ramp , for...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublicationA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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Structural, spectroscopic, and computational characterization of the cleavage product of dimolybdenum(II) core under aerobic conditions
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Analysis of muscles behaviour. Part II. The computational model of muscles group acting on the elbow joint
PublicationThe purpose of this paper is to present the computational model of muscles' group describing the movements of flexion/extension at the elbow joint in the sagittal plane of the body when the forearm is being kept in the fixed state of supination/pronation. The method ofevaluating the muscle forces is discussed in detail. This method is the basis for the quantitative and qualitative verification of the proposed computational model...
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublicationThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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Computational Simulation of the Effects of Different Culture Types and Leader Qualities on Mistake Handling and Organisational Learning
PublicationThis chapter investigates computationally the following research hypotheses: (1) Higher flexibility and discretion in organisational culture results in better mistake management and thus better organisational learning, (2) Effective organisational learning requires a transformational leader to have both high social and formal status and consistency, and (3) Company culture and leader’s behavior must align for the best learning...
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Computational Complexity and Its Influence on Predictive Capabilities of Machine Learning Models for Concrete Mix Design
PublicationThe design of concrete mixtures is crucial in concrete technology, aiming to produce concrete that meets specific quality and performance criteria. Modern standards require not only strength but also eco-friendliness and production efficiency. Based on the Three Equation Method, conventional mix design methods involve analytical and laboratory procedures but are insufficient for contemporary concrete technology, leading to overengineering...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublicationThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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A Computational Analysis of the Aerodynamic and Aeromechanical Behavior of a Thermo-Well for Steam Temperature Measurement in a Steam Turbine
PublicationThe goal of the paper is twofold: firstly, it presents computational fluid dynamics analysis for finding maximum unsteady flow forces (and their frequencies) acting on a thermo-well for measuring steam temperature in a steam turbine control stage and secondly, it presents computational solid dynamics analysis of possibility of entry into resonance of the thermowell structure. There have been analyzed two cases of flow with changing...
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Essentials and Perspectives of Computational Modelling Assistance for CNS-oriented Nanoparticle-based Drug Delivery Systems
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The TEMPUS PROGRAM - Computational Geometry for Ships i.e. our first step towards the European Union.
PublicationPraca prezentuje genezę, zakres merytoryczny i realizację europejskiego programu TEMPUS pt. "Geometria Komputerowa dla Statków" zorganizowanego i przeprowadzonego na Wydz. OiO PG w latach 1993-95. Projekt miał charakter dydaktyczny i oferował zaawansowany kurs nowoczesnej metodologii modelowania geometrycznego i analizy hydrodynamicznej kształtu kadłuba okrętu dla studentów wydziału i młodych inżynierów polskiego przemysłu okrętowego....
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublicationMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublicationDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Computational complexity and length of recorded data for fluctuation enhanced sensing method in resistive gas sensors
PublicationThis paper considers complexity and accuracy of data processing for gas detection using resistance fluctuation data observed in resistance gas sensors. A few selected methods were considered (Principal Component Analysis – PCA, Support Vector Machine – SVM). Functions like power spectral density or histogram were used to create input data vector for these algorithms from the observed resistance fluctuations. The presented considerations...
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Computational Approach towards Repetitive Design Tasks: The Case Study of Parking Lot Automated Design
PublicationThe study aims to develop and assess an algorithm for efficiently generating parking spot layouts within predefined area outlines. The algorithm is an attempt to streamline the decisionmaking process by producing different design variants and optimizing the utilization of available space. The algorithm’s primary objective is to streamline decision-making by generating diverse design variants while optimizing the use of available...
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Computational model for simulation of lifeboat motions during its launching from ship in rough seas
PublicationW artykule przedstawiono model obliczeniowy 3 D, opisujący ruch obiektu w 6 stopniach swobody (6DoF), do symulacji ruchu jedno- lub dwuzawiesiowej łodzi ratunkowej lub ratowniczej podczas opuszczania ze statku na wzburzonej wodzie. Jest to złożony model uwzględniający warunki morskie oraz elastyczność i własności tłumiące elementów i mechanizmów żurawika, liny oraz kadłuba łodzi. Ponadto przedstawiono przykładowe wyniki obliczeń...
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Lipophilicity data for some preservatives estimated by reversed-phase liquid chromatography and different copmutation methods
PublicationW pracy przedstawiono wyniki badań właściwości chromatograficznych wybranych 12 związków z grupy kopnserwantów. Lipofilowy charakter tych związków był oceniany na podtsawie różnych parametrów retencyjnych (log Kw, log K i inne. Zastosowano narzędzie chemometryczne do zbadania korelacji występujących pomiędzy tymi parametrami retencji chromatogfraficznej.
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Benchmarking Performance of a Hybrid Intel Xeon/Xeon Phi System for Parallel Computation of Similarity Measures Between Large Vectors
PublicationThe paper deals with parallelization of computing similarity measures between large vectors. Such computations are important components within many applications and consequently are of high importance. Rather than focusing on optimization of the algorithm itself, assuming specific measures, the paper assumes a general scheme for finding similarity measures for all pairs of vectors and investigates optimizations for scalability...
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Modeling the impact of discretizing rotor angular position on computation of field-oriented current components in high speed electric drives
PublicationModern drives consist of alternating current electric motors, and the field-oriented control (FOC) of such motors enables fast, precise, and robust regulation of a drive's mechanical variables such as torque, speed, and position. The control algorithm, implemented in a microprocessor, requires feedback from motor currents, and the quality of this feedback is essential to a drive's control properties. Motor phase currents are sampled...
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A comparative study of the molecular lipophilicity indices of vitamins A and E, and of some precursors of vitamin A, estimated by HPLC and by different computation methods
PublicationIndeksy lipofilowości witamin A i E oraz wybranych prekursorów witaminy A zostały obliczone na podstawie wyników badań z wykorzystaniem wysokosprawnej chromatografii cieczowej z odwróconym układem faz (RPHPLC) i kolumn chromatograficznych typu C-8 i C-18.Uzyskano doskonałe współczynniki korelacji (>0,9999) dla wyników uzyskanych dla tych dwóch typów kolumn chromatograficznych.
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublicationA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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Towards the 4th industrial revolution: networks, virtuality, experience based collective computational intelligence, and deep learning
PublicationQuo vadis, Intelligent Enterprise? Where are you going? The authors of this paper aim at providing some answers to this fascinating question addressing emerging challenges related to the concept of semantically enhanced knowledge-based cyber-physical systems – the fourth industrial revolution named Industry 4.0.
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Investigation on the effect of anti-pitch fins for reducing the motion and acceleration of ships using computational fluid dynamics
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Application of computational intelligence models in IoMT big data for heart disease diagnosis in personalized health care
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Optimization of hydrodynamic vortex separator for removal of sand particles from storm water by computational fluid dynamics
PublicationStorm water treatment has been gradually acknowledged for the removal of pollutants from urban areas using the hydro cyclone separation technique. The separation efficiency of the hydrodynamic vortex separator (HDVS) is a complex phenomenon. With the aim enhance the separation potency of HDVS for storm runoff to get rid of sand particles, the HDVS with different structural configurations was studied by computational fluid dynamics....
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Computational fluid dynamics simulation of heat transfer from densely packed gold nanoparticles to isotropic media
PublicationThis work aims to determine and compare heat generation and propagation of densely packed gold nanoparticles (Au NPs) induced by a resonant laser beam (532 nm) according to the Mie theory. The heat flux propagation is transferred into the materials, which here are: silica glass; soda-lime-silica glass; borosilicate glass; polymethyl methacrylate (PMMA); polycarbonate (PC); and polydimetylosiloxane (PDMS). This analysis aims to...
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Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublicationThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
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5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity
Publication5-Selenocyanato-2′-deoxyuridine (SeCNdU) and 5-trifluoromethanesulfonyl-2′-deoxyuridine (OTfdU) have been synthesized and their structures have been confirmed with NMR and MS methods. Both compounds undergo dissociative electron attachment (DEA) when irradiated with X-rays in an aqueous solution containing a hydroxyl radical scavenger. The DEA yield of SeCNdU significantly exceeds that of 5-bromo-2′-deoxyuridine (BrdU), remaining...
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Computational Fluid Dynamic study on the wind characteristics of a multifunctional building system model in developed coastal cities
PublicationThis paper presents an approach for providing innovative technology by applying fluid mechanics to the field of architectural design. The aim is to make a building’s shape profitable and strengthen environmental protection by using the wind force to create an integrated wind absorption definition for a multifunctional building system model. Furthermore, taking control of the wind flow over an object can have an impact on not only...
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Calculation of the standard potentials of the dithiocarbamate/thiuram disulfide redox system via thermochemical cycles and computational electrochemistry .
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Computational analysis of power-law fluids for convective heat transfer in permeable enclosures using Darcy effects
PublicationNatural convection is a complex environmental phenomenon that typically occurs in engineering settings in porous structures. Shear thinning or shear thickening fuids are characteristics of power-law fuids, which are non-Newtonian in nature and fnd wide-ranging uses in various industrial processes. Non-Newtonian fuid fow in porous media is a difcult problem with important consequences for energy systems and heat transfer. In this...
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Computational Bar Size Optimization of Single Layer Dome Structures Considering Axial Stress and Shape Disturbance
PublicationA computational method is proposed in this paper to minimize the material usage in the construction of modern spatial frame structures by prestressing a minimal number of members. The computational optimization is conducted in two steps. Firstly, a numerical model of a single-layer dome structure is used to minimize the cross-sectional area through several iterations. Different assumed ratios (r) ranging from 0.95 to 0.75 are multiplied...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Model Management for Low-Computational-Budget Simulation-Based Optimization of Antenna Structures Using Nature-Inspired Algorithms
PublicationThe primary objective of this study is investigation of the possibilities of accelerating nature-inspired optimization of antenna structures using multi-fidelity EM simulation models. The primary methodology developed to achieve acceleration is a model management scheme which the level of EM simulation fidelity using two criteria: the convergence status of the optimization algorithm, and relative quality of the individual designs...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Inhibiting Activity of HIV-1: Protease, Reverse Transcriptase and Integrase All Together by Novel Compounds Using Computational Approaches
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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Computational Analysis of Transformational Organisational Change with Focus on Organisational Culture and Organisational Learning: An Adaptive Dynamical Systems Modeling Approach
PublicationTransformative Organisational Change becomes more and more significant both practically and academically, especially in the context of organisational culture and learning. However computational modeling and formalization of organisational change and learning processes are still largely unexplored. This chapter aims to provide an adaptive network model of transformative organisational change and translate a selection of organisational...
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Three-dimensional modeling and automatic analysis of the human nasal cavity and paranasal sinuses using the computational fluid dynamics method
PublicationPurpose The goal of this study was to develop a complete workflow allowing for conducting computational fluid dynam- ics (CFD) simulation of airflow through the upper airways based on computed tomography (CT) and cone-beam computed tomography (CBCT) studies of individual adult patients. Methods This study is based on CT images of 16 patients. Image processing and model generation of the human nasal cavity and paranasal sinuses...
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Prioritising national healthcare service issues from free text feedback – A computational text analysis & predictive modelling approach
PublicationPatient experience surveys have become a key source of evidence for supporting decision-making and continuous quality improvement within healthcare services. To harness free-text feedback collected as part of these surveys for additional insights, text analytics methods are increasingly employed when the data collected is not amenable to traditional qualitative analysis due to volume. However, while text analytics techniques offer...
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublicationW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Fast Multi-Objective Antenna Optimization Using Sequential Patching and Variable-Fidelity EM Models
PublicationIn this work, a technique for fast multi-objective design optimization of antenna structures is presented. In our approach, the initial approximation of the Pareto set representing the best possible trade-offs between conflicting design objectives is obtained by means of sequential patching of the design space. The latter is a stencil-based search that aims at creating a path that connects the extreme Pareto-optimal designs (obtained...
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Multi-objective antenna design by means of sequential domain patching
PublicationA simple yet robust methodology for rapid multiobjective design optimization of antenna structures has been presented. The key component of our approach is sequential domain patching of the design space which is a stencil-based search that aims at creating a path that connects the extreme Pareto-optimal designs, obtained by means of single-objective optimization runs. The patching process yields the initial approximation of the...
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Lipophilicity Determination of Antifungal Isoxazolo[3,4-b]pyridin-3(1H)-ones and Their N1-Substituted Derivatives with Chromatographic and Computational Methods
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Effect of Pin Shape on Thermal History of Aluminum-Steel Friction Stir Welded Joint: Computational Fluid Dynamic Modeling and Validation
PublicationThis article studied the effects of pin angle on heat generation and temperature distribution during friction stir welding (FSW) of AA1100 aluminum alloy and St-14 low carbon steel. A validated computational fluid dynamics (CFD) model was implemented to simulate the FSW process. Scanning electron microscopy (SEM) was employed in order to investigate internal materials’ flow. Simulation results revealed that the mechanical work...
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Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublicationIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...