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1533 articles for “Computational study”
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Computational study of some heterocyclic scaffolds derived from quinazoline and Mannich base Sydnone
Abstract: AbstractThe current study reports design and diversity-oriented synthesis of novel heterocycles incorporating thioureido linkage and mesoionic compounds could find new applications in biology. Employing reagent-based skeletal diversity approach; a facile synthesis of quinazoline and sydnone moiety has been accomplished. The synthesized compounds were characterized by IR and 1H NMR-spectral data, and elemental analysis. The structural and electronic properties of newly synthesized compounds have been explored theoretically by performing semi-empirical molecular …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 9, Issue 3, 2018 · pp. 8–12 Read article
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A Preliminary Computational Study of the Mechanism of Oxidation of D-Fructose by Iodine in Gas Phase
Abstract: This paper presents a preliminary computational study of the mechanism of oxidation of D-fructose by iodine in the gas phase. The study shows that the oxidation reactions proceeded in three consecutive elementary steps, in which three transition states were produced. The reactions also produced two intermediates. Heats of formation and other thermodynamic parameters of all species involved were also calculated and presented. The results obtained were based on the analyses …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 6, Issue 2, 2015 · pp. 41–49 Read article
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High Lift to Drag Ratio for 3D Printed Airfoil for UAV’s: An Experimental and Computational Study
Abstract: Airfoils play a pivotal role in the performance of aerodynamically designed bodies. Lift to Drag ratio is one of the primary parameters based on which the efficiency of airfoil’s are characterized. UAV’s are gaining acceptance around the world for the wide range of operations that can be remotely controlled. The primary objective of current work is to narrow in on an airfoil which is capable of producing high lift to …
Published in Journal of Aerospace Engineering & Technology · Vol. 6, Issue 2, 2016 · pp. 65–70 Read article
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A Computational Study on Convection Heat Transfer in a Differentially Heated Cavity Using Nanofluids
Abstract: Heat transfer is an integral part of thermodynamics. It is used to study the heat and mass transfer in and out of the system during a process; the medium may vary from solids, liquids and gases. The three major divisions of heat transfer are conduction, convection and radiation. In this paper we have discussed the heat transfer through nanofluids particle and water. Water is a very common fluid used in …
Published in Journal of Nanoscience, NanoEngineering & Applications · Vol. 5, Issue 1, 2015 · pp. 14–18 Read article
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Enhanced Heat Transfer in Double Pipe Heat Exchanger with Circular Fins Using Copper Nanofluid and Twisted Tape Inserts: A Computational Study
Abstract: The enhancement of convective heat transfer in a double-pipe heat exchanger utilizing circular finned twisted tape inserts and helical screw-tapes with centre rods, in conjunction with copper oxide nanofluid as the heat transfer medium was studied in this project. Computational Fluid Dynamics (CFD) simulations were conducted across Reynolds numbers ranging from 500 to 5000 to analyse heat transfer characteristics. The investigation focuses on Nusselt number improvement and friction factor analysis …
Published in Journal of Thermal Engineering and Applications · Vol. 12, Issue 1, 2025 · pp. 11–22 Read article
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A Computational Study of Lift and Drag Characteristics for NACA 4415 and NACA 2412 Aerofoils
Abstract: The performance of an aerofoil is crucial in designing wind turbine blades, aircraft wings, and other aerodynamic surfaces. This project presents a comparative analysis of two widely used aerofoil profiles, NACA 4415 and NACA 2412, to study their lift and drag characteristics under different flow regimes. The aerofoil geometries were developed using the NACA four-digit notation and modeled in ANSYS Design Modeler. Numerical simulations were conducted in ANSYS Fluent for …
Published in Journal of Polymer & Composites · Vol. 14, Issue 2, 2026 · pp. 1298–1315 Read article
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Computational Study of Sombor Index on Generalized Abid–Waheed Graphs for Polymer Modeling
Abstract: This study investigates the topological properties of generalized Abid Waheed graphs. Development of theoretical models in chemistry, reducing computational complexity while analysing large molecules or networks Abid Waheed graphs play a significant role. Motivated by these findings, the research was extended to encompass generalized Abid Waheed graphs, characterized by r cycles of order s. A notable similarity between Abid Waheed graphs and Jahangir graphs was observed. The potential applications of …
Published in Journal of Polymer & Composites · Vol. 13, Issue 5, 2025 · pp. 267–274 Read article
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Performance Evaluation of Battery Electric Vehicles – A Computational Study
Abstract: Technological innovations have brought significant developments in internal combustion engine-powered automotive vehicles. With the automotive population explosion, issues of fossil fuel crisis and environmental degradation are enticing the researchers to divert focus on alternate fuels and alternate power sources to keep the automotive industry alive. Owing to global warming and associated pollution hazards, many nations are imposing stringent emission norms. To meet the target zero emission levels, researchers are seriously …
Published in Journal of Alternate Energy Sources & Technologies · Vol. 3, Issue 1, 2012 · pp. 51–65 Read article
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Computational Studies on PVDF-HFP/Li-salt Composite Electrolyte for Lithium-ion Batteries
Abstract: Density Functional Theory (DFT) is very useful method to study the geometrical, electronic, and other important properties of molecules. Parameters and required data of Poly(vinylidene fluoride-co- hexachloropropylene) (PVDF-HFP), lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and polymer electrolyte (PVDF-HFP + LiTFSI) are calculated with the B3LYP functional and 6-31+G(d,p) and 6- 31++G(d,p) basis sets using Gaussian03. The optimized geometry, total energy, ionization potential, electron affinity, energy gap, and electronegativity were calculated. In result, the …
Published in Journal of Nanoscience, NanoEngineering & Applications · pp. 18–25 Read article
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A Computational Study to Elucidate the Phytochemicals as An Antagonist Against Pruritis in Psoriasis
Abstract: Objective: Psoriasis is a chronic, non-contagious, auto-immune skin disorder that causes inflammation, pain, and itching in the affected areas. The etiology of this condition is not entirely understood, and while there are treatments available to manage the symptoms, there is currently no cure. The Transient receptor potential cation channel, subfamily Vanillin, member 3 (TRPV3), present in keratinocytes, allegedly had a part in the development of psoriasis-related pain and itching. Specifically, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 49–61 Read article
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Synthesis, Spectral Characterization and Computational Studies of Hydrazine Derivative
Abstract: (E)-1-(2,3-dimethoxy benzylidene)hydrazine (2,3-DMBH) is synthesized by condensation reaction. FT-IR, ¹H NMR, ¹³C NMR spectra were recorded for this compound. The synthesized compounds were evaluated as potential drug candidates through ADME analysis and Lipinski’s rule verification. Molecular docking studies against six proteins using AUTO DOCK software showed promising results. Among them, 2,3-DMBH exhibited strong binding affinities, particularly with 3ERT (-5.44 kcal/mol), followed by 5F90, 7E9B, and 3EWD. These findings suggest that …
Published in Emerging Trends in Chemical Engineering · Vol. 12, Issue 2, 2025 · pp. 1–17 Read article
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Molecular Evolution of Virulence Genes of Coronavirus: A Computational Study
Abstract: Corona Virus i.e., Covid 19 is consider as highly pathogenic and transmissible, which is responsible for emerging scenario of current pandemic disease. The family of this virus Coronaviridae, which affect respiratory system of human along with animal, and It is belived to be originated from bat. The homology of covid 19 is mix of SARA-CoV and MERS-CoV. The Single-stranded positive genomic RNA, which is coated by nucleocapsid protein is present …
Published in Research and Reviews : Journal of Computational Biology · Vol. 10, Issue 2, 2021 · pp. 22–35 Read article
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A Study on Computer Vision: Techniques, Algorithms and Application
Abstract: This study gives a brief explanation or idea about what computer vision is and how it is implemented. Computer vision has so many different applications which are being used and are also under development for future enhancements. All this information can be found here in this research work. Computer vision is a branch of computer science that aimed at developing digital system, which is capable of processing, analysing, and comprehending …
Published in Journal of Computer Technology & Applications · Vol. 13, Issue 1, 2022 · pp. 1–8 Read article
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Comparative Parallel Computational Performance Study Using OpenMP
Abstract: ABSTRACTA brief comparative parallel performance analysis of a computational fluid dynamics (CFD) code is presented. The performance result for the full three-dimensional (3D) CFD code is compared with its reduced two-dimensional (2D) version of the code for up to four processors. The performance gain obtained here is encouraging.Keywords: Computational fluid dynamics, parallel computing, OpenMP
Published in Journal of Computer Technology & Applications · Vol. 3, Issue 3, 2012 · pp. 13–16 Read article
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Medical Science in the Digital Era: A Comprehensive Study on Computing in Healthcare
Abstract: Adding computers to medical science has changed how healthcare is delivered, how research is done, and how well patients do. This article talks about the many ways that computer technology is used in modern medicine, such as for diagnostic imaging, electronic health records (EHRs), telemedicine, surgical robotics, and research that is based on data. Improvements in artificial intelligence (AI) and machine learning have made it possible to make more accurate …
Published in Research and Reviews : A Journal of Medical Science and Technology · Vol. 14, Issue 3, 2024 Read article
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Synthesis, spectroscopic, crystal structure, Hirshfeld surface, computational, and biological investigations on Isophorone derivatives: 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one
Abstract: FT-IR, 1H NMR, and 13C NMR spectroscopy were among the spectroscopic methods used to synthesize and analyze 3-(3,4-dimethoxystyryl)-5,5-dimethylcyclohex-2-en-1-one, a new isophorone derivative. Single-crystal X-ray diffraction (SCXRD) was used to determine the crystal structure, which showed that the molecule crystallizes in a monoclinic system (space group P121/c1) with packing configurations and intermolecular interactions. To learn more about the non-covalent interactions influencing the crystal packing, Hirshfeld surface analysis was used. In order …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 51–69 Read article
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A Computer Based Economic Study on Manufacturing and Marketing of Coir in Tirunelveli District
Abstract: Using the internet to collect data is convenient and can greatly extend sample representativeness; however, the use of internet is not without some risk. During the doctoral research of one of the authors, data were being collected using a mobile computer laboratory with an array of laptop computers, so as to avoid the time-consuming data entry process. Coir industry in India is an agro-based, village and cottage industry. Despite of …
Published in E-Commerce for Future & Trends · Vol. 5, Issue 2, 2018 · pp. 1–5 Read article
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Dealing with Hardware of the Computers: An Analytical Study
Abstract: The evolution of computer hardware has been pivotal in shaping modern computing capabilities, impacting both personal and professional spheres. This study offers a thorough overview of essential hardware components, such as the central processing unit (CPU), memory, storage devices, motherboards, and input/output peripherals. It explores how advancements in hardware technology, such as the transition from mechanical hard drives to solid-state drives (SSD) and the development of multi-core processors, have enhanced …
Published in Journal of Computer Technology & Applications · Vol. 16, Issue 1, 2025 · pp. 12–21 Read article
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A Study of Cloud Computing With Special Reference to Cloud Based Accounting
Abstract: AbstractThe century we are living in is the age of technology and innovations. Without getting compatible with such techniques, a business finds itself hard to survive, so to remain competitive in the industry and reap unique benefits, one must not hesitate to use modern technology in processing of its business operations. As a business understands the language of accounting, making it mandatory for every company to have a comprehensive understanding …
Published in E-Commerce for Future & Trends · Vol. 5, Issue 3, 2018 · pp. 15–24 Read article
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A Computational Approach to Study Reversible Aging in SHRP AAA-1 Asphalt
Abstract: This study is carried out computationally at atomic scale to determine reversible modifications of a specific group of asphalt. The specific asphalt group is defined by Strategic Highway Research Program (SHRP) as AAA-1. The chemical structure of AAA-1 asphalt is modeled using representative molecules drawn by LAMMPS software. LAMMPS molecular dynamics code is employed here to perform atomistic simulations. Simulation outputs give acceptable values of physical, thermodynamic and structural changes …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 5, Issue 3, 2014 · pp. 20–27 Read article