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Journal articles on the topic 'Computational Nano Science'

Author: Grafiati

Published: 6 September 2023

Last updated: 31 July 2025

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1

Ghafooriadl, Naser, Sohrab Asadzadeh Olghi, and Ali Moghani. "Computational Algorithms for Topological Cycle Indices of Tert-Butyl Alcohol by Computational Science." Defect and Diffusion Forum 312-315 (April 2011): 39–44. http://dx.doi.org/10.4028/www.scientific.net/ddf.312-315.39.

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Recently, the dominant classes and integer-valued characters of un-matured full non-rigid group of tert-butyl alcohol has been found by the third author (see, J. Nano Res. 11, 7-11, 2010). In this paper, the unit subdued cycle index table introduced by S. Fujita for the above molecule is successfully derived for the first time.

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Kisała, Joanna, Kinga I. Hęclik, Krzysztof Pogocki, and Dariusz Pogocki. "Essentials and Perspectives of Computational Modelling Assistance for CNS-oriented Nanoparticle-based Drug Delivery Systems." Current Medicinal Chemistry 25, no. 42 (2019): 5894–913. http://dx.doi.org/10.2174/0929867325666180517095742.

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The blood-brain barrier (BBB) is a complex system controlling two-way substances traffic between circulatory (cardiovascular) system and central nervous system (CNS). It is almost perfectly crafted to regulate brain homeostasis and to permit selective transport of molecules that are essential for brain function. For potential drug candidates, the CNSoriented neuropharmaceuticals as well as for those of primary targets in the periphery, the extent to which a substance in the circulation gains access to the CNS seems crucial. With the advent of nanopharmacology, the problem of the BBB permeabili

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Grujicic, M., JS Snipes, and S. Ramaswami. "Multi-scale computational analysis of the nano-indentation and nano-scratch testing of Kevlar® 49 single fibers." Proceedings of the Institution of Mechanical Engineers, Part L: Journal of Materials: Design and Applications 232, no. 6 (2016): 495–513. http://dx.doi.org/10.1177/1464420716635851.

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To carry out virtual nano-indentation and nano-scratch Kevlar® 49 single-fiber tests, a multi-scale computational framework has been developed and employed. Such tests are generally conducted to determine fiber local properties, as well as to provide some insight into the interaction of hard nano-particles with the fibers. The Kevlar® fabric-based soft armor is infused with these nano-particles for improved ballistic resistance, and tip geometry of the nano-indentation/-scratch probes is selected to match nano-particle size and geometry. Due to the fact that Kevlar® 49 fibers (typical diameter

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LAMBA, V. K., O. P. GARG, and D. ENGLES. "SCATTERING IN NANO-FILMS." Journal of Multiscale Modelling 04, no. 02 (2012): 1250007. http://dx.doi.org/10.1142/s1756973712500072.

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In this communication, a quantum mechanical technique for treatment of effects of scattering transport at nanoscale in thin films is discussed. We implemented a rigorous treatment of scattering within the NEGF simulation platform. Results obtained by applying the rigorous scattering model to simulate the devices were used as a benchmark to validate a simple computationally-efficient, phenomenological treatment of scattering. The NEGF method is used to study the effect of electron confinement on silicon nano-films and wires. Electron confinement results in almost a factor of 3 decreases in the

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Alavinasab, A., R. Jha, G. Ahmadi, C. Cetinkaya, and I. Sokolov. "Computational modeling of nano-structured glass fibers." Computational Materials Science 44, no. 2 (2008): 622–27. http://dx.doi.org/10.1016/j.commatsci.2008.05.004.

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Chong, Ken P. "Nano Science and Engineering in Solid Mechanics." Acta Mechanica Solida Sinica 21, no. 2 (2008): 95–103. http://dx.doi.org/10.1007/s10338-008-0812-7.

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Hajder, Piotr, and Łukasz Rauch. "Moving Multiscale Modelling to the Edge: Benchmarking and Load Optimization for Cellular Automata on Low Power Microcomputers." Processes 9, no. 12 (2021): 2225. http://dx.doi.org/10.3390/pr9122225.

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Numerical computations are usually associated with the High Performance Computing. Nevertheless, both industry and science tend to involve devices with lower power in computations. This is especially true when the data collecting devices are able to partially process them at place, thus increasing the system reliability. This paradigm is known as Edge Computing. In this paper, we propose the use of devices at the edge, with lower computing power, for multi-scale modelling calculations. A system was created, consisting of a high-power device—a two-processor workstation, 8 RaspberryPi 4B microco

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Dubey, A., G. Sharma, C. Mavroidis, M. S. Tomassone, K. Nikitczuk, and M. L. Yarmush. "Computational Studies of Viral Protein Nano-Actuators." Journal of Computational and Theoretical Nanoscience 1, no. 1 (2004): 18–28. http://dx.doi.org/10.1166/jctn.2003.003.

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Sankaran, Krishnaswamy. "Recent Trends in Computational Electromagnetics for Defence Applications." Defence Science Journal 69, no. 1 (2019): 65–73. http://dx.doi.org/10.14429/dsj.69.13275.

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Innovations in material science, (nano) fabrication techniques, and availability of fast computers are rapidly changing the way we design and develop modern defence applications. When we want to reduce R&D and the related trial-and-error costs, virtual modelling and prototyping tools are valuable assets for design engineers. Some of the recent trends in computational electromagnetics are presented highlight the challenges and opportunities . Why researchers should equip themselves with the state-of-the-art tools with multiphysics and multiscale capabilities to design and develop modern def

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Khitun, Alexander, and Kang L. Wang. "Nano scale computational architectures with Spin Wave Bus." Superlattices and Microstructures 38, no. 3 (2005): 184–200. http://dx.doi.org/10.1016/j.spmi.2005.07.001.

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Lone, Baliram. "Computational Nanotechnology in Biomedical Nanometrics and Nano-Materials." Journal of Computational and Theoretical Nanoscience 6, no. 10 (2009): 2146–51. http://dx.doi.org/10.1166/jctn.2009.1269.

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Kara, Abdelkader, Sébastien Vizzini, Cristel Leandri, et al. "Silicon nano-ribbons on Ag(110): a computational investigation." Journal of Physics: Condensed Matter 22, no. 4 (2010): 045004. http://dx.doi.org/10.1088/0953-8984/22/4/045004.

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Lee, Chang-Chun, Nien-Ti Tsou, and Taek-Soo Kim. "Preface: Nano/Micro Structures in Application of Computational Mechanics." Computer Modeling in Engineering & Sciences 120, no. 2 (2019): 235–37. http://dx.doi.org/10.32604/cmes.2019.07807.

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Al-Rabadi, Anas N. "Parallel processing via carbon field emission-based controlled-switching of regular bijective nano systolic networks, Part II." International Journal of Intelligent Computing and Cybernetics 9, no. 4 (2016): 369–93. http://dx.doi.org/10.1108/ijicc-11-2015-0037.

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Purpose The purpose of this paper is to introduce new implementations for parallel processing applications using bijective systolic networks and their corresponding carbon-based field emission controlled switching. The developed implementations are performed in the reversible domain to perform the required bijective parallel computing, where the implementations for parallel computations that utilize the presented field-emission controlled switching and their corresponding many-valued (m-ary) extensions for the use in nano systolic networks are introduced. The second part of the paper introduce

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Kumar, Ranvijay. "Analysis and Visualisation of Research Trends in Nano Material: A General Review." Turkish Journal of Computer and Mathematics Education (TURCOMAT) 12, no. 2 (2021): 2959–64. http://dx.doi.org/10.17762/turcomat.v12i2.2335.

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Technically, the material possessing a minimum, one external dimension measuring 1-100nm is called Nanomaterial, and cannot be seen by the naked eye. The bibliometric analysis had been conducted to understand the active authors, organizations, journals, and countries involved in the research domain of “Nanomaterial”[1], [2]. All published articles related to “Nanomaterial” from “Scopus”, were analyzed using the VOS viewer to develop analysis tables and visualization maps.This article had set the objective to consolidate the scientific literature regarding the “Nanomaterial”and also to find out

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Heidari, Alireza, and Victoria Peterson. "An encyclopedic review on stereotactic hypofrac tionated radiotherapy, re-irradiation, and cancer genome research." International Journal of Advanced Chemistry 8, no. 1 (2020): 59. http://dx.doi.org/10.14419/ijac.v8i1.30501.

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Cancer is a disease that humans have been involved with, and scientists have done great efforts to treat it. But they have not had much success, On the other hand Nano science as a new scientific in various branches of science have been made many changes. Hence can be used to treat cancer of Nano science. Currently, cancer treatment is such that drugs used are not selectivity. The cancer cells are not specifically identified, it destroys healthy tissue and cause harm to the human body. So if we can reduce drug dose of the drug to the targeted tissue must be, we have partially solved the proble

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Zhuang, Xiaoying, Binh Huy Nguyen, Subbiah Srivilliputtur Nanthakumar, Thai Quoc Tran, Naif Alajlan, and Timon Rabczuk. "Computational Modeling of Flexoelectricity—A Review." Energies 13, no. 6 (2020): 1326. http://dx.doi.org/10.3390/en13061326.

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Electromechanical coupling devices have been playing an indispensable role in modern engineering. Particularly, flexoelectricity, an electromechanical coupling effect that involves strain gradients, has shown promising potential for future miniaturized electromechanical coupling devices. Therefore, simulation of flexoelectricity is necessary and inevitable. In this paper, we provide an overview of numerical procedures on modeling flexoelectricity. Specifically, we summarize a generalized formulation including the electrostatic stress tensor, which can be simplified to retrieve other formulatio

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Moleinia, Zara, and David Bahr. "Multi-Scale Analyses and Modeling of Metallic Nano-Layers." Materials 14, no. 2 (2021): 450. http://dx.doi.org/10.3390/ma14020450.

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The current work centers on multi-scale approaches to simulate and predict metallic nano-layers’ thermomechanical responses in crystal plasticity large deformation finite element platforms. The study is divided into two major scales: nano- and homogenized levels where Cu/Nb nano-layers are designated as case studies. At the nano-scale, a size-dependent constitutive model based on entropic kinetics is developed. A deep-learning adaptive boosting technique named single layer calibration is established to acquire associated constitutive parameters through a single process applicable to a broad ra

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Brunacci, Nadia, Axel T. Neffe, Christian Wischke, Toufik Naolou, Ulrich Nöchel, and Andreas Lendlein. "Oligodepsipeptide (nano)carriers: Computational design and analysis of enhanced drug loading." Journal of Controlled Release 301 (May 2019): 146–56. http://dx.doi.org/10.1016/j.jconrel.2019.03.004.

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Kumar, Raman. "Analysis and Visualisation of Research Trends in Carbon Nano Tubes: A General Review." Turkish Journal of Computer and Mathematics Education (TURCOMAT) 12, no. 2 (2021): 2765–70. http://dx.doi.org/10.17762/turcomat.v12i2.2305.

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Carbon nanotubes are made up of carbon atoms, with each carbon atom covalently bonded to three other carbon atoms. The bibliometric analysis had been conducted to understand the active authors, organizations, journals, and countries involved in the research domain of “Carbon Nanotubes”. All published articles related to “Carbon Nanotubes” from “Scopus”, were analyzed using the VOS viewer to develop analysis tables and visualization maps.This article had set the objective to consolidate the scientific literature regarding the “Carbon Nanotubes”and also to find out the trends related to the same

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Sharma, G., M. Badescu, A. Dubey, C. Mavroidis, S. M. Tomassone, and M. L. Yarmush. "Kinematics and Workspace Analysis of Protein Based Nano-Actuators." Journal of Mechanical Design 127, no. 4 (2005): 718–27. http://dx.doi.org/10.1115/1.1900751.

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In this paper, a novel nanoscale protein based nano actuator concept is described. Molecular kinematic computational tools are developed and included in our Matlab Biokinematics Toolbox to study the protein nanomotor’s performance using geometric criteria. The computational tools include the development of the molecular motor direct and inverse kinematics using the protein’s Denavit and Hartenberg parameters and the corresponding homogeneous transformation matrices. Furthermore, the workspace calculation and analysis of the protein motor is performed.

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Yang, Bo, Lanxing Gao, Miaoxuan Xue, et al. "Experimental and Simulation Research on the Preparation of Carbon Nano-Materials by Chemical Vapor Deposition." Materials 14, no. 23 (2021): 7356. http://dx.doi.org/10.3390/ma14237356.

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Carbon nano-materials have been widely used in many fields due to their electron transport, mechanics, and gas adsorption properties. This paper introduces the structure and properties of carbon nano-materials the preparation of carbon nano-materials by chemical vapor deposition method (CVD)—which is one of the most common preparation methods—and reaction simulation. A major factor affecting the material structure is its preparation link. Different preparation methods or different conditions will have a great impact on the structure and properties of the material (mechanical properties, electr

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WANG, LIFENG, and HAIYAN HU. "SIZE EFFECTS ON EFFECTIVE YOUNG'S MODULUS OF NANO CRYSTAL COPPER WIRES." International Journal of Computational Methods 02, no. 03 (2005): 315–26. http://dx.doi.org/10.1142/s0219876205000508.

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In this paper, a study is made for the size effects on the effective Young's modulus of nano crystal copper wires. On the basis of numerical results of molecular dynamics simulation, the inhomogeneous property of the nano wires is taken into account so that the continuum model of either a rod or a beam is constructed to predict the size dependence of the effective Young's modulus. The comparison with molecular dynamics simulation based on embedded atom method shows that the new rod model enables one to predict the effective Young's modulus as accurately as existing models for the nano wires of

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Kwak, Taejin, and Dongchoul Kim. "Controlling Equilibrium Morphologies of Bimetallic Nanostructures Using Thermal Dewetting via Phase-Field Modeling." Materials 14, no. 21 (2021): 6697. http://dx.doi.org/10.3390/ma14216697.

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Herein, we report a computational model for the morphological evolution of bimetallic nanostructures in a thermal dewetting process, with a phase-field framework and superior optical, physical, and chemical properties compared to those of conventional nanostructures. The quantitative analysis of the simulation results revealed nano-cap, nano-ring, and nano-island equilibrium morphologies of the deposited material in thermal dewetting, and the morphologies depended on the gap between the spherical patterns on the substrate, size of the substrate, and deposition thickness. We studied the variati

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Pallavi Nagpal, Deepika Chaudhary, and Jaiteg Singh. "Trends and Patterns in Tea Yield Prediction using Machine Learning Algorithms – a Bibliometric Analysis." Nanotechnology Perceptions 21, no. 1 (2024): 252–61. https://doi.org/10.62441/nano-ntp.v21i1.3549.

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The application of machine learning (ML) in agriculture has transformed yield prediction, enhancing productivity and optimizing resource utilization. Predicting yields has become a focal area of research due to its vital role in addressing challenges such as natural disasters, market fluctuations, and effective agricultural planning. Among various crops, tea yield prediction is particularly significant, with India being one of the world's largest tea exporters [11, 13]. This study conducts a bibliometric analysis to examine the convergence of tea yield prediction and ML techniques. It aims to

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Tian, Wanpeng, and Yonggang Xiong. "Study on Mechanism for Preventing Thrombus Formation by Nano-Biological Catheter Pump." Nanoscience and Nanotechnology Letters 12, no. 1 (2020): 48–53. http://dx.doi.org/10.1166/nnl.2020.3082.

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Based on prediction model for thrombus proposed by Grigioni and Danny Bluestein, the mechanism for preventing thrombus formation by a Nano-biological catheter pump was studied herein by applying computational fluid dynamics (CFD). The shearing force and exposure time for platelets during the movement of nano-biologic catheter pump were calculated, and the platelet activation state (PAS) was analyzed, so as to simulate thrombus formation of Nano-biologic catheter pump, predict the thrombus formation and prevent the occurrence of thrombus. Through calculation and analysis, it was shown that the

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Alwawi, Firas A., Mohammed Z. Swalmeh, and Abdulkareem Saleh Hamarsheh. "Computational Simulation and Parametric Analysis of the Effectiveness of Ternary Nano-composites in Improving Magneto-Micropolar Liquid Heat Transport Performance." Symmetry 15, no. 2 (2023): 429. http://dx.doi.org/10.3390/sym15020429.

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This numerical analysis aims to observe and analyze the combined convection characteristics of the micropolar tri-hybrid nano-liquid that moves around a cylindrical object, and, in addition, to compare its thermal behavior to that of hybrid and mono nano-fluids. For this purpose, the problem is modeled by developing the Tiwari and Das models, then the governing model is converted into dimensionless expressions, and finally, the problem is solved using the Keller box approximation. The current findings are compared with previously published results to show that the present method is sufficientl

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Kumar, Deepak, Mohammad Zunaid, and Samsher Gautam. "Performance Evaluation of Thermal Attributes in Impinging Jet Heat Sink using Airfoil Pillars with and without Nano Fluid." Tobacco Regulatory Science 7, no. 5 (2021): 2808–20. http://dx.doi.org/10.18001/trs.7.5.1.49.

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Objectives: In the current research three techniques have been operated to enhance the rate of heat transfer in a heat sink. The amalgamation of Impingement of jet, airfoil pillars and Nano fluids are used. Nano fluids has a lot of potential to enhance the heat transportation in contrast to the water. The investigation has been executed with the help of three dimensional numerical model using Computational fluid Dynamics. At the onset the model has been validated with the inspection carried out already in experimental form. The observations in the form of thermal attributes are investigated. F

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Jamali, Y., M. E. Foulaadvand, and H. Rafii-Tabar. "Computational Modeling of the Collective Stochastic Motion of Kinesin Nano Motors." Journal of Computational and Theoretical Nanoscience 7, no. 1 (2010): 146–52. http://dx.doi.org/10.1166/jctn.2010.1338.

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Pandey, Anoop Kumar, Vijay Singh, and Apoorva Dwivedi. "Quantum chemical calculations of a novel Specie – Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol." Journal of Computational Methods in Sciences and Engineering 20, no. 3 (2020): 1017–28. http://dx.doi.org/10.3233/jcm-200032.

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At Nano-scale level, innovative biomedical techniques are developed in advanced drug delivery systems and targeted Nano-therapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies the geometry and the stability of Boron Nano-Bucket (B16 Cluster of Bucket Shape) and B15-Li complex by using computational modeling methods. The equilibrium geometry of Boron Nano-Bucket and BNB-Li complex in the ground state have been determined and analyzed by Density functional theory (DFT) employing 6-311 G (d, p) as the basis se

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Kammer, D., and P. W. Voorhees. "Analysis of Complex Microstructures: Serial Sectioning and Phase-Field Simulations." MRS Bulletin 33, no. 6 (2008): 603–10. http://dx.doi.org/10.1557/mrs2008.125.

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AbstractWith the emergence and evolution of serial sectioning techniques that allow for three-dimensional data collection and the continuing increase in computational power, it is now possible to analyze and compute the evolution of three-dimensional nano- and microstructures. Structures can be accurately characterized, and it is possible to correlate processing paths with materials properties with great precision. Examples of the analysis and computations of the evolution of three-dimensional microstructures are discussed. The focus is on experiments that use serial sectioning methods to dete

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Baid, Harsh, Frank Abdi, and Dade Huang. "INTEGRATED COMPUTATIONAL MATERIAL SCIENCE ENGINEERING LIFING MODEL OF CMC COUPONS USING NANO-MICROMECHANICS BASED MULTISCALE PROGRESSIVE FAILURE ANALYSIS." International Journal for Multiscale Computational Engineering 19, no. 6 (2021): 67–116. http://dx.doi.org/10.1615/intjmultcompeng.2021041433.

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SHI, X. Q., J. P. PICKERING, and C. K. WONG. "ATOMIC FORCE MICROSCOPE (AFM)-BASED DIGITAL IMAGE SPECKLE CORRELATION (DiSC) TECHNIQUE FOR THE MEASUREMENT OF DEFORMATION IN NANOSCALE." International Journal of Nanoscience 03, no. 06 (2004): 789–95. http://dx.doi.org/10.1142/s0219581x04002681.

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Experimental measurement techniques for the determination of stress levels and distributions will be one of most important keys for the optimization of the design of the next generation electronic packages, e.g., nano-wafer-level packages. However, current experimental photo-mechanics techniques are often found to be insufficiently sensitive but also lacking in sufficient resolution to determine stress distributions of nanoscale electronic packages. In this study, the digital image speckle correlation method was combined with the atomic force microscopy (AFM) to develop a new experimental meas

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Candreva, Angela, Giuseppe Di Maio, Giovanna Palermo, Alexa Guglielmelli, Giuseppe Strangi, and Massimo La Deda. "Solvent-Dispersible Nanostructured MIMI: An Experimental and Computational Study." Applied Sciences 13, no. 5 (2023): 2982. http://dx.doi.org/10.3390/app13052982.

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A MIMI (metal–insulator-metal–insulator) nanoparticle was conceived and synthesized. It consists of a core of gold nanoparticles of different shapes, covered by a silica shell in turn covered by a layer of gold and finally by another silica shell. This hybrid nano-matryoshka, completely dispersed in water, was characterized by UV–Vis and TEM spectroscopy, comparing the architecture and photophysical properties of each synthetic step. Through a numerical simulation, it was possible to study in depth the absorption and extinction cross sections, determining the role of the various layers. This i

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Buglak, Andrey A., Anatoly V. Zherdev, and Boris B. Dzantiev. "Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials." Molecules 24, no. 24 (2019): 4537. http://dx.doi.org/10.3390/molecules24244537.

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Although nanotechnology is a new and rapidly growing area of science, the impact of nanomaterials on living organisms is unknown in many aspects. In this regard, it is extremely important to perform toxicological tests, but complete characterization of all varying preparations is extremely laborious. The computational technique called quantitative structure–activity relationship, or QSAR, allows reducing the cost of time- and resource-consuming nanotoxicity tests. In this review, (Q)SAR cytotoxicity studies of the past decade are systematically considered. We regard here five classes of engine

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Dutta, Sutapa, Stefano Corni, and Giorgia Brancolini. "Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications." International Journal of Molecular Sciences 23, no. 3 (2022): 1484. http://dx.doi.org/10.3390/ijms23031484.

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Nanoscale biosensors, a highly promising technique in clinical analysis, can provide sensitive yet label-free detection of biomolecules. The spatial and chemical specificity of the surface coverage, the proper immobilization of the bioreceptor as well as the underlying interfacial phenomena are crucial elements for optimizing the performance of a biosensor. Due to experimental limitations at the microscopic level, integrated cross-disciplinary approaches that combine in silico design with experimental measurements have the potential to present a powerful new paradigm that tackles the issue of

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Georgantzinos, Stelios K. "Multiscale Simulation of Composite Structures: Damage Assessment, Mechanical Analysis and Prediction." Materials 15, no. 18 (2022): 6494. http://dx.doi.org/10.3390/ma15186494.

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Composites can be engineered to exhibit high strength, high stiffness, and high toughness. Composite structures have been used increasingly in various engineering applications. In recent decades, most fundamentals of science have expanded their reach by many orders of magnitude. Currently, one of the primary goals of science and technology seems to be the quest to develop reliable methods for linking the physical phenomena that occur over multiple length scales, particularly from a nano-/micro-scale to a macroscale. The aim of this Special Issue is to assemble high quality papers that advance

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Trinh, Tung X., and Jongwoon Kim. "Status Quo in Data Availability and Predictive Models of Nano-Mixture Toxicity." Nanomaterials 11, no. 1 (2021): 124. http://dx.doi.org/10.3390/nano11010124.

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Co-exposure of nanomaterials and chemicals can cause mixture toxicity effects to living organisms. Predictive models might help to reduce the intensive laboratory experiments required for determining the toxicity of the mixtures. Previously, concentration addition (CA), independent action (IA), and quantitative structure–activity relationship (QSAR)-based models were successfully applied to mixtures of organic chemicals. However, there were few studies concerning predictive models for toxicity of nano-mixtures before June 2020. Previous reviews provided comprehensive knowledge of computational

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Albasri, Omar Waleed Abduljaleel, Palanirajan Vijayaraj Kumar, and Mogana Sundari Rajagopal. "Development of Computational In Silico Model for Nano Lipid Carrier Formulation of Curcumin." Molecules 28, no. 4 (2023): 1833. http://dx.doi.org/10.3390/molecules28041833.

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The oral delivery system is very important and plays a significant role in increasing the solubility of drugs, which eventually will increase their absorption by the digestive system and enhance the drug bioactivity. This study was conducted to synthesize a novel curcumin nano lipid carrier (NLC) and use it as a drug carrier with the help of computational molecular docking to investigate its solubility in different solid and liquid lipids to choose the optimum lipids candidate for the NLCs formulation and avoid the ordinary methods that consume more time, materials, cost, and efforts during la

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Roy, Joyita, Souvik Pore, and Kunal Roy. "Prediction of cytotoxicity of heavy metals adsorbed on nano-TiO₂ with periodic table descriptors using machine learning approaches." Beilstein Journal of Nanotechnology 14 (September 12, 2023): 939–50. http://dx.doi.org/10.3762/bjnano.14.77.

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Nanoparticles with their unique features have attracted researchers over the past decades. Heavy metals, upon release and emission, may interact with different environmental components, which may lead to co-exposure to living organisms. Nanoscale titanium dioxide (nano-TiO2) can adsorb heavy metals. The current idea is that nanoparticles (NPs) may act as carriers and facilitate the entry of heavy metals into organisms. Thus, the present study reports nanoscale quantitative structure–activity relationship (nano-QSAR) models, which are based on an ensemble learning approach, for predicting the c

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Yang, Jing, Zhixiang Yin, Zhen Tang, Xue Pang, Jianzhong Cui, and Congcong Liu. "Visual solution to minimum spanning tree problem based on DNA origami." Materials Express 11, no. 10 (2021): 1700–1706. http://dx.doi.org/10.1166/mex.2021.2081.

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DNA origami is a highly precise nanometer material based on DNA molecular. In the current study, we present a visual computing model of minimum spanning tree that combines advantages of DNA origami, hybridization chain reaction and nano-gold particles. Nano-gold particles were used to represent vertices and molecular beacons with fluorescent labels were used as anchor strands, which were fixed on origami substrate with staple strands according to the shape in graph. We then induced hybridization chain reaction using initiator strands and fuel strands. Lastly the problem was detected using fluo

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XIAO, SHAOPING, and WEIXUAN YANG. "A NANOSCALE MESHFREE PARTICLE METHOD WITH THE IMPLEMENTATION OF THE QUASICONTINUUM METHOD." International Journal of Computational Methods 02, no. 03 (2005): 293–313. http://dx.doi.org/10.1142/s0219876205000533.

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Since meshfree particle methods have advantages on simulating the problems involving extremely large deformations, fractures etc., they become attractive options to be used in the hierarchical multiscale modeling to approximate a large number of atoms. We propose a nanoscale meshfree particle method with the implementation of the quasicontinuum technique in this paper. The intrinsic properties of the material associated with each particle will be sought from the atomic level via the Cauchy-Born rule. The studies of a nano beam and a nano plate with a central crack show that such a hierarchical

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Kumar, Lalit, and Dushyant Kumar Singh. "Hardware Response and Performance Analysis of Multicore Computing Systems for Deep Learning Algorithms." Cybernetics and Information Technologies 22, no. 3 (2022): 68–81. http://dx.doi.org/10.2478/cait-2022-0028.

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Abstract With the advancement in technological world, the technologies like Artificial Intelligence (AI), Machine Learning (ML), and Deep Learning (DL) are gaining more popularity in many applications of computer vision like object classification, object detection, Human detection, etc., ML and DL approaches are highly compute-intensive and require advanced computational resources for implementation. Multicore CPUs and GPUs with a large number of dedicated processor cores are typically the more prevailing and effective solutions for the high computational need. In this manuscript, we have come

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Longaretti, Massimo, Giovambattista Marino, Bice Chini, Joseph W. Jerome, and Riccardo Sacco. "Computational Models in Nano-Bioelectronics: Simulation of Ionic Transport in Voltage Operated Channels." Journal of Nanoscience and Nanotechnology 8, no. 7 (2008): 3686–94. http://dx.doi.org/10.1166/jnn.2008.005.

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Longaretti, Massimo, Giovambattista Marino, Bice Chini, Joseph W. Jerome, and Riccardo Sacco. "Computational Models in Nano-Bioelectronics: Simulation of Ionic Transport in Voltage Operated Channels." Journal of Nanoscience and Nanotechnology 8, no. 7 (2008): 3686–94. http://dx.doi.org/10.1166/jnn.2008.18334.

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In this article, a novel mathematical and computational model is proposed for the numerical simulation of Voltage Operated ionic Channels (VOC) in Nano-bioelectronics applications. This is a first step towards a multi-physics description of hybrid bio-electronical devices such as bio-chips. The model consists of a coupled system of nonlinear partial differential equations, comprising a Poisson-Nernst-Planck system to account for electro-chemical phenomena, and a Navier-Stokes system to account for fluid-mechanical phenomena. Suitable functional iteration techniques for problem decoupling and f

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Nikitin, Viktor, Vincent De Andrade, Azat Slyamov, et al. "Distributed Optimization for Nonrigid Nano-Tomography." IEEE Transactions on Computational Imaging 7 (2021): 272–87. http://dx.doi.org/10.1109/tci.2021.3060915.

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Jin, Shaoming, Zhongyao Du, Huiyuan Guo, Hao Zhang, Fazheng Ren, and Pengjie Wang. "Novel Targeted Anti-Tumor Nanoparticles Developed from Folic Acid-Modified 2-Deoxyglucose." International Journal of Molecular Sciences 20, no. 3 (2019): 697. http://dx.doi.org/10.3390/ijms20030697.

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The glucose analog, 2-deoxyglucose (2-DG), specifically inhibits glycolysis of cancer cells and interferes with the growth of cancer cells. However, the excellent water solubility of 2-DG makes it difficult to be concentrated in tumor cells. In this study, a targeted nano-pharmacosome was developed with folic acid-modified 2-DG (FA-2-DG) by using amino ethanol as a cleavable linker. FA-2-DG was able to self-assemble, forming nano-particles with diameters of 10–30 nm. The biological effects were evaluated with cell viability assays and flow cytometry analysis. Compared with a physical mixture o

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Souri, Mohammad, Mohsen Chiani, Ali Farhangi, et al. "Anti-COVID-19 Nanomaterials: Directions to Improve Prevention, Diagnosis, and Treatment." Nanomaterials 12, no. 5 (2022): 783. http://dx.doi.org/10.3390/nano12050783.

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Following the announcement of the outbreak of COVID-19 by the World Health Organization, unprecedented efforts were made by researchers around the world to combat the disease. So far, various methods have been developed to combat this “virus” nano enemy, in close collaboration with the clinical and scientific communities. Nanotechnology based on modifiable engineering materials and useful physicochemical properties has demonstrated several methods in the fight against SARS-CoV-2. Here, based on what has been clarified so far from the life cycle of SARS-CoV-2, through an interdisciplinary persp

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Seenithurai, Sonai, and Jeng-Da Chai. "Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study." Molecules 29, no. 2 (2024): 349. http://dx.doi.org/10.3390/molecules29020349.

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In this computational study, we investigate the electronic properties of zigzag graphene nano-parallelograms (GNPs), which are parallelogram-shaped graphene nanoribbons of various widths and lengths, using thermally assisted occupation density functional theory (TAO-DFT). Our calculations revealed a monotonic decrease in the singlet–triplet energy gap as the GNP length increased. The GNPs possessed singlet ground states for all the cases examined. With the increase of GNP length, the vertical ionization potential and fundamental gap decreased monotonically, while the vertical electron affinity

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Et. al., Svetlana A. Ulyanova. "Assessing the Factor Influence on Patent Activity in Mining and Metallurgical Industry (e.g. Nano Products)." Turkish Journal of Computer and Mathematics Education (TURCOMAT) 12, no. 3 (2021): 5768–75. http://dx.doi.org/10.17762/turcomat.v12i3.2253.

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The creation of an intellectual property product with a vector of effective implementation into production predetermines the search for optimal proportions of interaction between scientific, industrial, and educational parameters. Scientific, industrial and educational types of organizations are proposed to be interpreted as objects of interrelated elements that have a direct impact on patent activity in the field of nano production. Additional emphasis was placed on the factors that arise in the process of commercialization of objects of intellectual activity and have a critical impact on the

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