Journal articles: 'Computational Nano Science'

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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 (February 6, 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 permeability for drug nano-carriers gains new significance. Compared to some other fields of medicinal chemistry, the computational science of nano-delivery is still premature to offer the black-box type solutions, especially for the BBB-case. However, even its enormous complexity can spell out the physical principles, and as such subjected to computation. The basic understanding of various physicochemical parameters describing the brain uptake is required to take advantage of their usage for the BBB-nano delivery. This mini-review provides a sketchy introduction of essential concepts allowing application of computational simulation to the BBB-nano delivery design.

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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 (February 27, 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 12 µm) are effectively assemblies of parallel fibrils (typical diameter 100–300 nm), while atomic bond length in Kevlar® fibers is of the order of 0.2 nm, a continuum-level finite-element framework has been developed. However, to more accurately account for some of the key aspects of the fiber-material constitutive behavior, e.g. inter-fibril cohesion, the continuum-level computational analysis has been supplemented with atomic-level molecular-statics/-dynamics calculations. In good agreement with their experimental counterparts, the results obtained revealed that the extent of participation of different fibril-deformation modes (e.g. transverse compression, inter-fibril shear, axial tension, axial tensile fracture, fibrillation, axial compression, buckling and pile-up formation ahead of the nano-scratch probe, etc.) is a function of the indentation/scratch depth. Also, a relatively good agreement was obtained between the computed and experimentally measured nano-indentation forces/energies for both shallow and deep indentations, and for the nano-scratch forces/energies, but only for shorter scratch lengths. At longer scratch lengths, the “short-fiber” effects cause the computation/experiment agreement to worsen.

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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 (December 2008): 622–27. http://dx.doi.org/10.1016/j.commatsci.2008.05.004.

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LAMBA, V. K., O. P. GARG, and D. ENGLES. "SCATTERING IN NANO-FILMS." Journal of Multiscale Modelling 04, no. 02 (June 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 electrical conductivity of the 5 nm silicon film compared to the 10 nm film. Increase in the amount of confinement also leads to a 35% decrease in the conductivity of a 5 nm × 5 nm wire compared to the 5 nm film. Our simple model provides an excellent tradeoff between increased computational cost and the physics of scattering that needs to be captured in devices of the future.

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

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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 (March 1, 2004): 18–28. http://dx.doi.org/10.1166/jctn.2003.003.

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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 (December 9, 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 microcomputers and 8 NVidia Jetson Nano units, equipped with GPU processor. As a part of this research, benchmarking was performed, on the basis of which the computational capabilities of the devices were classified. Two parameters were considered: the number and performance of computing units (CPUs and GPUs) and the energy consumption of the loaded machines. Then, using the calculated weak scalability and energy consumption, a min–max-based load optimization algorithm was proposed. The system was tested in laboratory conditions, giving similar computation time with same power consumption for 24 physical workstation cores vs. 8x RaspberryPi 4B and 8x Jetson Nano. The work ends with a proposal to use this solution in industrial processes on example of hot rolling of flat products.

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

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Sankaran, Krishnaswamy. "Recent Trends in Computational Electromagnetics for Defence Applications." Defence Science Journal 69, no. 1 (January 10, 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 defence applications are discussed.

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Lone, Baliram. "Computational Nanotechnology in Biomedical Nanometrics and Nano-Materials." Journal of Computational and Theoretical Nanoscience 6, no. 10 (October 1, 2009): 2146–51. http://dx.doi.org/10.1166/jctn.2009.1269.

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Kara, Abdelkader, Sébastien Vizzini, Cristel Leandri, Benedicte Ealet, Hamid Oughaddou, Bernard Aufray, and Guy LeLay. "Silicon nano-ribbons on Ag(110): a computational investigation." Journal of Physics: Condensed Matter 22, no. 4 (January 5, 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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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 (April 11, 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 the trends related to the same.The most active journals in this research domain were Construction and Building Materials and Composites Science and Technology. The most active countries were China and the United States of America. The leading organizations engaged in the research regarding Nanomaterial was the Chinese Academy of Sciences, the North Eastern University of China, and the Ministry of Education of China.The most active authors who had made valuable contributions related to Nanomaterial were Wang Y. and Yang H.

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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 (November 14, 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 introduces the implementation of systolic computing using two-to-one controlled switching via carbon-based field emission that were presented in the first part of the paper, and the computational extension to the general case of many-valued (m-ary) systolic networks utilizing many-to-one carbon-based field emission is also introduced. Design/methodology/approach The introduced systolic systems utilize recent findings in field emission and nano applications to implement the functionality of the basic bijective systolic network. This includes many-valued systolic computing via field-emission techniques using carbon-based nanotubes and nanotips. The realization of bijective logic circuits in current and emerging technologies can be very important for various reasons. The reduction of power consumption is a major requirement for the circuit design in future technologies, and thus, the new nano systolic circuits can play an important role in the design of circuits that consume minimal power for future applications such as in low-power signal processing. In addition, the implemented bijective systems can be utilized to implement massive parallel processing and thus obtaining very high processing performance, where the implementation will also utilize the significant size reduction within the nano domain. The extensions of implementations to field emission-based many-valued systolic networks using the introduced bijective nano systolic architectures are also presented. Findings Novel bijective systolic architectures using nano-based field emission implementations are introduced in this paper, and the implementation using the general scheme of many-valued computing is presented. The carbon-based field emission implementation of nano systolic networks is also introduced. This is accomplished using the introduced field-emission carbon-based devices, where field emission from carbon nanotubes and nano-apex carbon fibers is utilized. The implementations of the many-valued bijective systolic networks utilizing the introduced nano-based architectures are also presented. Practical implications The introduced bijective systolic implementations form new important directions in the systolic realizations using the newly emerging nano-based technologies. The 2-to-1 multiplexer is a basic building block in “switch logic,” where in switch logic, a logic circuit is realized as a combination of switches rather than a combination of logic gates as in the gate logic, which proves to be less costly in synthesizing multiplexer-based wide variety of modern circuits and systems since nano implementations exist in very compact space where carbon-based devices switch reliably using much less power than silicon-based devices. The introduced implementations for nano systolic computation are new and interesting for the design in future nanotechnologies that require optimal design specifications of minimum power consumption and minimum size layout such as in low-power control of autonomous robots and in the adiabatic low-power VLSI circuit design for signal processing applications. Originality/value The introduced bijective systolic implementations form new important directions in the systolic realizations utilizing the newly emerging nanotechnologies. The introduced implementations for nano systolic computation are new and interesting for the design in future nanotechnologies that require optimal design specifications of high performance, minimum power and minimum size.

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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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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 (March 12, 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 formulations from the literature. We further show the weak and discretization forms of the boundary value problem for different numerical methods, including isogeometric analysis and mixed FEM. Several benchmark problems are presented to demonstrate the numerical implementation. The source code for the implementation can be utilized to analyze and develop more complex flexoelectric nano-devices.

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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 (April 11, 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.The most active journals in this research domain were Journal of Computational and Theoretical Nano Science; Journal of Physical Society of Japan and Journal of Power Sourceswith the highest publications, citations, and co-authorship links. The most active countries were India and Japan. The leading organizations were the Chinese Academy of Sciences, China, and the Islamic Azad University of Iran.The most active authors who had made valuable contributions related to Nanomaterial were Li X, Ajiki H, and Ando T.

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Moleinia, Zara, and David Bahr. "Multi-Scale Analyses and Modeling of Metallic Nano-Layers." Materials 14, no. 2 (January 18, 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 range of setups entirely different from those of the calibration. The model is validated through experimental data with solid agreement followed by the behavioral predictions of multiple cases regarding size, loading pattern, layer type, and geometrical combination effects for which the performances are discussed. At the homogenized scale, founded on statistical analyses of microcanonical ensembles, a homogenized crystal plasticity-based constitutive model is developed with the aim of expediting while retaining the accuracy of computational processes. Accordingly, effective constitutive functionals are realized where the associated constants are obtained via metaheuristic genetic algorithms. The model is favorably verified with nano-scale data while accelerating the computational processes by several orders of magnitude. Ultimately, a temperature-dependent homogenized constitutive model is developed where the effective constitutive functionals along with the associated constants are determined. The model is validated by experimental data with which multiple demonstrations of temperature effects are assessed and analyzed.

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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 (April 18, 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 problem. With earlier studies, researchers in the field of folate and gold nanoclusters have done, specified in the detection and destruction of cancer cells are highly effective and very promising future. The gold nanoclusters were used because it has unique properties such as adsorption of heat for the destruction of cancer cells and is also well connected to the folate. the 4-aminothiophenol (4Atp) is one of the best linker for binding folate and gold Nano clusters. In this study we used computational method for computing stability of complex (folate and Nano clusters) and geometrical and physicochemical properties.

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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 (February 25, 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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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 (September 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 different sizes of cross sections under axial load. Furthermore, the beam model gives better prediction than the current model for the nano wires subject to pure bending. The size effect on the elastic property can also be observed from the longitudinal and transverse natural vibration of the nano wires. In this case, the effective Young's modulus is nearly the same as that obtained through axial deformation and pure bending respectively.

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Yang, Bo, Lanxing Gao, Miaoxuan Xue, Haihe Wang, Yanqing Hou, Yingchun Luo, Han Xiao, et al. "Experimental and Simulation Research on the Preparation of Carbon Nano-Materials by Chemical Vapor Deposition." Materials 14, no. 23 (November 30, 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, electrical properties, magnetism, etc.). The main influencing factors (precursor, substrate, and catalyst) of carbon nano-materials prepared by CVD are summarized. Through simulation, the reaction can be optimized and the growth mode of substances can be controlled. Currently, numerical simulations of the CVD process can be utilized in two ways: changing the CVD reactor structure and observing CVD chemical reactions. Therefore, the development and research status of computational fluid dynamics (CFD) for CVD are summarized, as is the potential of combining experimental studies and numerical simulations to achieve and optimize controllable carbon nano-materials growth.

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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 (November 7, 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 variations in the equilibrium morphologies of the nanostructures with the changes in the shape of the substrate pattern and the thickness of the deposited material. The method described herein can be used to control the properties of bimetallic nanostructures by altering their equilibrium morphologies using thermal dewetting.

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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 (January 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 (September 30, 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 set. The frontier orbital HOMO-LUMO gap, Chemical Softness, Chemical Hardness have also been calculated to understand its complete Chemical Properties. In this study, we have also performed BNB-Li complex interaction with drug Resorcinol. The binding character interactive species have been determined by NBO and AIM analysis. From these studies, we can say that BNB and BNB-Li complex may also potentially able to stabilize ions around their structure like Carbon Nano Niddle (CNN) in future. The polar characteristics of CNN and their ability to carry ionic species, Li doped Boron Nano-Bucket might be suitable to act as drug carrier through nonpolar biologic media.

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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 (February 6, 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 sufficiently accurate for physical and engineering applications. By examining and analyzing the extent to which skin friction, the Nusselt number, velocity, angular velocity, and temperature are affected by some critical factors, the following points are revealed: A greater value of the micropolar and magnetic factors can result in curtailing the heat transmission rate, velocity, and angular velocity. Higher values of the mixed convection factor can contribute to a better rate of energy transfer and can grant the micropolar tri-hybrid nano-liquid a higher velocity. Regardless of the influencing factors, the maximum value of all considered physical groups is achieved by using ternary hybrid nano-liquids.

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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 (January 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 pump can meet the requirements for left ventricle pump when the flow rate of the Nano-biological catheter pump is 3.8 L/min, the rotation speed is 9800 r/min and the head is 14.798 kPa. PAS in the prediction model by Grigioni and Danny Bluestein were 6.39 × 10–6 and 7.68 × 10–4, respectively. Since the values were small, the thrombus almost never formed. To explore the mechanism for preventing thrombus formation, and prediction of hydraulic performance of the pump can provide theoretical basis for optimizing the structure of the pump.

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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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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 (September 30, 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. From the results the conclusion is made that the use of airfoil pillars and Nano fluids has increased the thermal characteristics of the three dimensional model in the form of heat exchange coefficient by almost 28.2%. The Nano fluid has been utilized for the 0.5% concentration.

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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 (June 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 determine three-dimensional structure and on phase-field simulations of microstructural evolution that employ experimental three-dimensional data as initial conditions.

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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 (February 25, 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 is an example of architecture used in the construction of metamaterials, the first in the form of a water-dispersed nanoparticles.

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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 (January 27, 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 developing novel biosensors. In some cases, computational studies can be seen as alternative approaches to assess the microscopic working mechanisms of biosensors. Nonetheless, the complex architecture of a biosensor, associated with the collective contribution from “substrate–receptor–analyte” conjugate in a solvent, often requires extensive atomistic simulations and systems of prohibitive size which need to be addressed. In silico studies of functionalized surfaces also require ad hoc force field parameterization, as existing force fields for biomolecules are usually unable to correctly describe the biomolecule/surface interface. Thus, the computational studies in this field are limited to date. In this review, we aim to introduce fundamental principles that govern the absorption of biomolecules onto functionalized nanomaterials and to report state-of-the-art computational strategies to rationally design nanoscale biosensors. A detailed account of available in silico strategies used to drive and/or optimize the synthesis of functionalized nanomaterials for biosensing will be presented. The insights will not only stimulate the field to rationally design functionalized nanomaterials with improved biosensing performance but also foster research on the required functionalization to improve biomolecule–surface complex formation as a whole.

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Georgantzinos, Stelios K. "Multiscale Simulation of Composite Structures: Damage Assessment, Mechanical Analysis and Prediction." Materials 15, no. 18 (September 19, 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 the field of multiscale simulation of composite structures, through the application of any modern computational and/or analytical methods alone or in conjunction with experimental techniques, for damage assessment or mechanical analysis and prediction.

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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 (December 11, 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 engineered nanomaterials (ENMs): Metal oxides, metal-containing nanoparticles, multi-walled carbon nanotubes, fullerenes, and silica nanoparticles. Some studies reveal that QSAR models are better than classification SAR models, while other reports conclude that SAR is more precise than QSAR. The quasi-QSAR method appears to be the most promising tool, as it allows accurately taking experimental conditions into account. However, experimental artifacts are a major concern in this case.

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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 (December 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 measurement technique, so-called nanodigital image speckle correlation (Nano-DiSC), for the determination of deformation on the nanometer scale. With the developed theoretical model, computational algorithms and nanospeckle pattern preparation method, the Nano-DiSC methodology was found to be able to measure the in-plane deformation on the sub-10 nm scale.

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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 (February 15, 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 laboratory experiments. The antiviral activity of the formed curcumin–NLC against SARS-CoV-2 (COVID-19) was assessed through a molecular docking study of curcumin’s affinity towards the host cell receptors. The novel curcumin drug carrier was synthesized as NLC using a hot and high-pressure homogenization method. Twenty different compositions of the drug carrier (curcumin nano lipid) were synthesized and characterized using different physicochemical techniques such as UV–Vis, FTIR, DSC, XRD, particle size, the zeta potential, and AFM. The in vitro and ex vivo studies were also conducted to test the solubility and the permeability of the 20 curcumin–NLC formulations. The NLC as a drug carrier shows an enormous enhancement in the solubility and permeability of the drug.

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Nikitin, Viktor, Vincent De Andrade, Azat Slyamov, Benjamin Gould, Yuepeng Zhang, Vandana Sampathkumar, Narayanan Kasthuri, Doga Gursoy, and Francesco De Carlo. "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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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 (July 1, 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 (July 1, 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 finite element methods for discretization are proposed and discussed. Numerical results on realistic VOCs illustrate the validity of the model and its accuracy by comparison with relevant computed channel equivalent electrical parameters with measured data.

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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 (January 7, 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 models and mechanisms for chemical mixture toxicity. There is a gap in the reviewing of datasets and predictive models, which might cause obstacles in the toxicity assessment of nano-mixtures by using in silico approach. In this review, we collected 183 studies of nano-mixture toxicity and curated data to investigate the current data and model availability and gap and to derive research challenges to facilitate further experimental studies for data gap filling and the development of predictive models.

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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 (September 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 modeling can be beneficial from the advantages of meshfree particle methods.

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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 (October 1, 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 fluorescence. The model provides a visualized calculation model of minimum spanning tree by using hybridization chain reaction and fluorescence labeling on origami bases. This model utilizes their advantages and demonstrates effectiveness of the model through case simulation. It also reduces computational complexity of the problem and improve the way of solution reading.

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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 (September 1, 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 up with an analysis of how these multicore hardware technologies respond to DL algorithms. A Convolutional Neural Network (CNN) model have been trained for three different classification problems using three different datasets. All these experimentations have been performed on three different computational resources, i.e., Raspberry Pi, Nvidia Jetson Nano Board, & desktop computer. Results are derived for performance analysis in terms of classification accuracy and hardware response for each hardware configuration.

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Ray, Asok K., and M. N. Huda. "Silicon-Carbide Nano-Clusters: A Pathway to Future Nano-Electronics." Journal of Computational and Theoretical Nanoscience 3, no. 3 (June 1, 2006): 315–41. http://dx.doi.org/10.1166/jctn.2006.3014.

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Souri, Mohammad, Mohsen Chiani, Ali Farhangi, Mohammad Reza Mehrabi, Dariush Nourouzian, Kaamran Raahemifar, and M. Soltani. "Anti-COVID-19 Nanomaterials: Directions to Improve Prevention, Diagnosis, and Treatment." Nanomaterials 12, no. 5 (February 25, 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 perspective based on computational science, engineering, pharmacology, medicine, biology, and virology, the role of nano-tools in the trio of prevention, diagnosis, and treatment is highlighted. The special properties of different nanomaterials have led to their widespread use in the development of personal protective equipment, anti-viral nano-coats, and disinfectants in the fight against SARS-CoV-2 out-body. The development of nano-based vaccines acts as a strong shield in-body. In addition, fast detection with high efficiency of SARS-CoV-2 by nanomaterial-based point-of-care devices is another nanotechnology capability. Finally, nanotechnology can play an effective role as an agents carrier, such as agents for blocking angiotensin-converting enzyme 2 (ACE2) receptors, gene editing agents, and therapeutic agents. As a general conclusion, it can be said that nanoparticles can be widely used in disinfection applications outside in vivo. However, in in vivo applications, although it has provided promising results, it still needs to be evaluated for possible unintended immunotoxicity. Reviews like these can be important documents for future unwanted pandemics.

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Tripathi, Jayati, B. Vasu, and O. Anwar Bég. "Computational simulations of hybrid mediated nano- hemodynamics (Ag-Au/Blood) through an irregular symmetric stenosis." Computers in Biology and Medicine 130 (March 2021): 104213. http://dx.doi.org/10.1016/j.compbiomed.2021.104213.

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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 (February 6, 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 of folic acid and 2-DG, FA-2-DG clearly reduced cell viability and resulted in cell cycle arrest. A computational study involving docking simulation suggested that FA-2-DG can dock into the same receptor as folic acid, thus confirming that the structural modification did not affect the targeting performance. The results indicated that the nano-pharmacosome consisting of FA-2-DG can be used for targeting in a nano-drug delivery system.

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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 (April 10, 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 final results of the process. In this connection, it was proposed to introduce the concept of dysfunction (a dysfunctional indicator of the promotion of high technology products), considered as a factor-obstacle in the process of entering the market of intellectual property. It also introduces the definition of success (an indicator of the success of promoting science-intensive products), considered as a vector antonym of dysfunction, which is a defining tool to improve the effectiveness of the strategy for the commercialization of scientific developments and projects. The paper defines the boundaries of the indicators of success and the dysfunctionality of the patent activity of high technology products using the example of nanomaterials. The indicators were evaluated for their compliance with the proposed criteria. This approach can be positioned as a way to identify and correct dysfunctional and successful factors that predetermine the effectiveness of patent activity of high technology products in the mining and metallurgical industry. The article proposes a model for assessing the factors affecting patent activity in the mining and metallurgical complex, based on the division of factors into blocks of standard and specific purposes, based on the specifics of the nano object of the mining and metallurgical complex as a product on the market. The model includes scientific, educational, and industrial indices that have a direct impact on patenting activity in the field of nanomaterials and nanotechnology in the mining and metallurgical industry. The correspondence of scientific, production, and educational parameters was checked on the example of a science-intensive product of the proposed model for increasing patent activity

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Saloni, Saloni, Prabhat Ranjan, and Tanmoy Chakraborty. "A computational study of ZnFeX2 (X = S, Se, Te) Nano-clusters having photovoltaic applications." Materials Science in Semiconductor Processing 164 (September 2023): 107608. http://dx.doi.org/10.1016/j.mssp.2023.107608.

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Journal articles on the topic 'Computational Nano Science'

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