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Journal articles on the topic 'CALCULATIONS AND SIMULATIONS IN ANOTHER FORM'

Author: Grafiati

Published: 28 June 2021

Last updated: 29 July 2025

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1

Miháliková, Ivana, Martin Friák, Matej Pivoluska, Martin Plesch, Martin Saip, and Mojmír Šob. "Best-Practice Aspects of Quantum-Computer Calculations: A Case Study of the Hydrogen Molecule." Molecules 27, no. 3 (2022): 597. http://dx.doi.org/10.3390/molecules27030597.

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Quantum computers are reaching one crucial milestone after another. Motivated by their progress in quantum chemistry, we performed an extensive series of simulations of quantum-computer runs that were aimed at inspecting the best-practice aspects of these calculations. In order to compare the performance of different setups, the ground-state energy of the hydrogen molecule was chosen as a benchmark for which the exact solution exists in the literature. Applying the variational quantum eigensolver (VQE) to a qubit Hamiltonian obtained by the Bravyi–Kitaev transformation, we analyzed the impact

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Silvestrov, P. V., and S. T. Surzhikov. "Numerical Simulation of the HIFiRE-1 Ground Test." Herald of the Bauman Moscow State Technical University. Series Mechanical Engineering, no. 3 (132) (June 2020): 29–46. http://dx.doi.org/10.18698/0236-3941-2020-3-29-46.

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The paper considers the problem of simulating the HIFiRE-1 ground test numerically. The aircraft geometry is represented by either a pointed or a blunted cone combined with a flared cylinder. Our digital simulation investigated the aerodynamics of two aircraft configurations: one featuring a pointed nose, another featuring a blunted nose with a radius of 2.5 mm. We used the UST3D software developed in the Ishlinsky Institute for Problems in Mechanics RAS, to perform our aerodynamic calculations. The software is specifically designed for numerical simulations of aerodynamics and thermodynamics

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Saeedian, Meysam, Edris Pouresmaeil, Emad Samadaei, Eduardo Manuel Godinho Rodrigues, Radu Godina, and Mousa Marzband. "An Innovative Dual-Boost Nine-Level Inverter with Low-Voltage Rating Switches." Energies 12, no. 2 (2019): 207. http://dx.doi.org/10.3390/en12020207.

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This article presents an innovative switched-capacitor based nine-level inverter employing single DC input for renewable and sustainable energy applications. The proposed configuration generates a step-up bipolar output voltage without end-side H-bridge, and the employed capacitors are charged in a self-balancing form. Applying low-voltage rated switches is another merit of the proposed inverter, which leads to extensive reduction in total standing voltage. Thereby, switching losses as well as inverter cost are reduced proportionally. Furthermore, the comparative analysis against other state-o

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Hoffmann, Lars, Paul F. Baumeister, Zhongyin Cai, et al. "Massive-Parallel Trajectory Calculations version 2.2 (MPTRAC-2.2): Lagrangian transport simulations on graphics processing units (GPUs)." Geoscientific Model Development 15, no. 7 (2022): 2731–62. http://dx.doi.org/10.5194/gmd-15-2731-2022.

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Abstract. Lagrangian models are fundamental tools to study atmospheric transport processes and for practical applications such as dispersion modeling for anthropogenic and natural emission sources. However, conducting large-scale Lagrangian transport simulations with millions of air parcels or more can become rather numerically costly. In this study, we assessed the potential of exploiting graphics processing units (GPUs) to accelerate Lagrangian transport simulations. We ported the Massive-Parallel Trajectory Calculations (MPTRAC) model to GPUs using the open accelerator (OpenACC) programming

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Ziada, Sonia, Julien Diharce, Dylan Serillon, Pascal Bonnet, and Samia Aci-Sèche. "Highlighting the Major Role of Cyclin C in Cyclin-Dependent Kinase 8 Activity through Molecular Dynamics Simulations." International Journal of Molecular Sciences 25, no. 10 (2024): 5411. http://dx.doi.org/10.3390/ijms25105411.

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Dysregulation of cyclin-dependent kinase 8 (CDK8) activity has been associated with many diseases, including colorectal and breast cancer. As usual in the CDK family, the activity of CDK8 is controlled by a regulatory protein called cyclin C (CycC). But, while human CDK family members are generally activated in two steps, that is, the binding of the cyclin to CDK and the phosphorylation of a residue in the CDK activation loop, CDK8 does not require the phosphorylation step to be active. Another peculiarity of CDK8 is its ability to be associated with CycC while adopting an inactive form. These

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Kurkus-Gruszecka, Michalina, and Piotr Krawczyk. "Comparison of Two Single Stage Low-Pressure Rotary Lobe Expander Geometries in Terms of Operation." Energies 12, no. 23 (2019): 4512. http://dx.doi.org/10.3390/en12234512.

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In the article the computational fluid dynamics (CFD) simulation and calculated operational parameters of the single stage low-pressure rotary lobe expander compared with the values obtained from a different geometry simulation are presented. Low-pressure rotary lobe expanders are rotary engines that use a compressed gas to produce mechanical energy, which in turn can be converted into another form, i.e., electric energy. Currently, expanders are used in narrow areas, but have a large potential in the energy production from gases of low thermodynamic parameters. The first geometry model was de

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Sarkanych, P., Yu Sevinchan, M. Krasnytska, P. Romanczuk, and Yu Holovatch. "Consensus decision making on a complete graph: complex behaviour from simple assumptions." Condensed Matter Physics 27, no. 3 (2024): 33801. http://dx.doi.org/10.5488/cmp.27.33801.

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In this paper we investigate a model of consensus decision making [Hartnett A. T., et al., Phys. Rev. Lett., 2016, 116, 038701] following a statistical physics approach presented in [Sarkanych P., et al., Phys. Biol., 2023, 20, 045005]. Within this approach, the temperature serves as a measure of fluctuations, not considered before in the original model. Here, we discuss the model on a complete graph. The main goal of this paper is to show that an analytical description may lead to a very rich phase behaviour, which is usually not expected for a complete graph. However, the variety of individu

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Ivanitsky, G. K. "Numerical simulation of droplets deformation and breakup in shearing flows." Physics of Aerodisperse Systems, no. 54 (December 14, 2017): 110–21. http://dx.doi.org/10.18524/0367-1631.2017.54.133151.

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A mathematical model is presented that describes the deformation of a single drop suspended in another immiscible liquid under shear flow. The deformed droplet is assumed to be in the form of prolate ellipsoid of revolution. The drop deformation is regarded as motion of the centers mass of the half-drops, symmetrical with respect to the drop center. The effects of viscid and capillary forces on the drop deformation accounted for in modeling with the aid of the mechanical Voight’s model. A simple criterion for destruction of droplets in shear flows has been obtained. The results of numerical ca

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MELIGA, PHILIPPE, JEAN-MARC CHOMAZ, and DENIS SIPP. "Global mode interaction and pattern selection in the wake of a disk: a weakly nonlinear expansion." Journal of Fluid Mechanics 633 (August 25, 2009): 159–89. http://dx.doi.org/10.1017/s0022112009007290.

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Direct numerical simulations (DNS) of the wake of a circular disk placed normal to a uniform flow show that, as the Reynolds number is increased, the flow undergoes a sequence of successive bifurcations, each state being characterized by specific time and space symmetry breaking or recovering (Fabre, Auguste & Magnaudet, Phys. Fluids, vol. 20 (5), 2008, p. 1). To explain this bifurcation scenario, we investigate the stability of the axisymmetric steady wake in the framework of the global stability theory. Both the direct and adjoint eigenvalue problems are solved. The threshold Reynolds nu

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HOROWITZ, C. J. "MULTI-MESSENGER OBSERVATIONS OF NEUTRON-RICH MATTER." International Journal of Modern Physics E 20, no. 10 (2011): 2077–100. http://dx.doi.org/10.1142/s0218301311020332.

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At very high densities, electrons react with protons to form neutron-rich matter. This material is central to many fundamental questions in nuclear physics and astrophysics. Moreover, neutron-rich matter is being studied with an extraordinary variety of new tools such as Facility for Rare Isotope Beams (FRIB) and the Laser Interferometer Gravitational Wave Observatory (LIGO). We describe the Lead Radius Experiment (PREX) that uses parity violating electron scattering to measure the neutron radius in 208Pb. This has important implications for neutron stars and their crusts. We discuss X-ray obs

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Belczynski, K., A. Askar, M. Arca-Sedda, et al. "The origin of the first neutron star – neutron star merger." Astronomy & Astrophysics 615 (July 2018): A91. http://dx.doi.org/10.1051/0004-6361/201732428.

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The first neutron star-neutron star (NS-NS) merger was discovered on August 17, 2017 through gravitational waves (GW170817) and followed with electromagnetic observations. This merger was detected in an old elliptical galaxy with no recent star formation. We perform a suite of numerical calculations to understand the formation mechanism of this merger. We probe three leading formation mechanisms of double compact objects: classical isolated binary star evolution, dynamical evolution in globular clusters, and nuclear cluster formation to test whether they are likely to produce NS-NS mergers in

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Lanets, Oleksii, Oleksandr Kachur, and Vitaliy Korendiy. "Classical approach to determining the natural frequency of continual subsystem of three-mass inter-resonant vibratory machine." Ukrainian journal of mechanical engineering and materials science 5, no. 3-4 (2019): 77–87. http://dx.doi.org/10.23939/ujmems2019.03-04.077.

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Problem statement. The three-mass vibratory system can be defined by five basic parameters: inertial parameters of the masses and stiffness parameters of two spring sets. Unlike the classical discrete system, the discrete-and-continual one consists of two rigid bodies connected by one spring set that form the discrete subsystem, and of the reactive mass considered as deformable (elastic) body characterized by certain stiffness and inertial parameters, which are related with one another. Purpose. The main objective of the paper consists in determining the first natural frequency of the continua

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Tobisova, Alica, Andrea Senova, and Robert Rozenberg. "Model for Sustainable Financial Planning and Investment Financing Using Monte Carlo Method." Sustainability 14, no. 14 (2022): 8785. http://dx.doi.org/10.3390/su14148785.

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The article deals with current issues of finance and investment planning with a selective focus on financial decision-making processes using sophisticated software tools. The article has a special significance in this period when it is necessary to re-evaluate and consider ways of appropriate and effective investment and financial policy in view of the restrictions in enterprises in Slovakia, which brings with it the global pandemic COVID-19 or another crisis in enterprises. The aim of the article is to propose a methodology as a tool for streamlining the investment activities of companies. Th

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Fan, Dan, and Kueiming Lo. "Recursive Identification for Dynamic Linear Systems from Noisy Input-Output Measurements." Journal of Applied Mathematics 2013 (2013): 1–8. http://dx.doi.org/10.1155/2013/318786.

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Errors-in-variables (EIV) model is a kind of model with not only noisy output but also noisy input measurements, which can be used for system modeling in many engineering applications. However, the identification for EIV model is much complicated due to the input noises. This paper focuses on the adaptive identification problem of real-time EIV models. Some derivation errors in an accuracy research of the popular Frisch scheme used for EIV identification have been pointed out in a recent study. To solve the same modeling problem, a new algorithm is proposed in this paper. A Moving Average (MA)

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Lau, Edmond Y., Heather A. Enright, Victoria Lao, et al. "Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX." PLOS ONE 18, no. 3 (2023): e0283181. http://dx.doi.org/10.1371/journal.pone.0283181.

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The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S-[2-[Di(propan-2-yl)amino]ethyl] O-ethyl methylphosphonothioate (VX) has been studied using 31P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t1/2 ~ 2 hrs) relative over background (t1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in th

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Pop, L., D. Hanslian, and J. Hošek. "Mapping of extreme wind speed for landscape modelling of the Bohemian Forest, Czech Republic." Natural Hazards and Earth System Sciences Discussions 2, no. 1 (2014): 361–84. http://dx.doi.org/10.5194/nhessd-2-361-2014.

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Abstract. Extreme wind events are among the most damaging weather-related hazards in the Czech Republic, forestry is heavily affected. In order to successfully run a landscape model dealing with such effects, spatial distribution of extreme wind speed statistics is needed. The presented method suggests using sector-wise wind field calculations together with extreme value statistics fitted at a reference station. A special algorithm is proposed to provide the data in the form expected by the landscape model, i.e. raster data of annual wind speed maxima. The method is demonstrated on the area of

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Sweeney, J. "Finite-Width correction factors for sen testing of orthotropic materials in opening mode." Journal of Strain Analysis for Engineering Design 21, no. 2 (1986): 99–107. http://dx.doi.org/10.1243/03093247v212099.

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Calculations of finite-width correction factors, Y, for mode I SEN tension testing of orthotropic materials have been made using a J integral implemented on results from finite element analyses. Y depends on the ratio of principal normal compliances S11/ S22 and another dimensionless quantity involving the material compliances. Aspect ratio is fixed at 1 and normalized crack depth varies between 0.3 and 0.6. S11/ S22 is fixed at four values; 20, 10, 1/10, and 1/20. Ranges of the other dimensionless material parameter relevant to existing materials are chosen. The use of linear interpolation fo

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Sladek, V., and J. Sladek. "Functional gradation of material coefficients and size –effects in heat conduction: Numerical simulations." Journal of Physics: Conference Series 2766, no. 1 (2024): 012165. http://dx.doi.org/10.1088/1742-6596/2766/1/012165.

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Abstract It is well known that the classical theory of heat conduction is scale invariant. On the other hand, it is experimentally evident that size-dependent effects are observable in small samples of micro/nano-scale dimensions. Incorporation of higher-order gradients of primary field variables into constitutive relationships yields a qualitative explanation of size-effects. Form the mathematical point of view, the governing equations are given by the partial differential equations (PDE) with higher-order derivatives in higher-grade continuum theories. As compared with classical theory of co

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Maest, Ann, Robert Prucha, and Cameron Wobus. "Hydrologic and Water Quality Modeling of the Pebble Mine Project Pit Lake and Downstream Environment after Mine Closure." Minerals 10, no. 8 (2020): 727. http://dx.doi.org/10.3390/min10080727.

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The Pebble Project in Alaska is one of the world’s largest undeveloped copper deposits. The Environmental Impact Statement (EIS) proposes a 20-year open-pit extraction, sulfide flotation, and deposition of separated pyritic tailings and potentially acid-generating waste rock in the pit at closure. The pit will require perpetual pump and treat management. We conducted geochemical and integrated groundwater–surface water modeling and streamflow mixing calculations to examine alternative conceptual models and future mine abandonment leading to failure of the water management scheme 100 years afte

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Aksenchyk, A. V., and I. F. Kirynovich. "Simulation of High-Power Klystrons with Heterogeneous Focusing Magnetic Field." Doklady BGUIR 20, no. 2 (2022): 94–98. http://dx.doi.org/10.35596/1729-7648-2022-20-2-94-98.

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The work shows a significant effect of the focusing magnetic field on the output characteristics of the klystron. When the calculations are done using nonlinear one-dimensional models, optimization of the parameters makes it possible to obtain versions of devices with the efficiency of 0.8 – 0.9 and higher. However, when testing these options using nonlinear two-dimensional models that take into account the radial motion of electrons, there is a significant discrepancy in the output characteristics obtained from the one-dimensional and two-dimensional models. This is due to the fact that durin

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Izgec, Bulent, C. Shah Kabir, Ding Zhu, and A. Rashid Hasan. "Transient Fluid and Heat Flow Modeling in Coupled Wellbore/Reservoir Systems." SPE Reservoir Evaluation & Engineering 10, no. 03 (2007): 294–301. http://dx.doi.org/10.2118/102070-pa.

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Summary This paper presents a transient wellbore simulator coupled with a semianalytic temperature model for computing wellbore-fluid-temperature profiles in flowing and shut-in wells. Either an analytic or a numeric reservoir model can be combined with the transient wellbore model for rapid computations of pressure, temperature, and velocity. We verified the simulator with transient data from gas and oil wells, where both surface and downhole data were available. The accuracy of the heat-transfer calculations improved with a variable-earth-temperature model and a newly developed numerical-dif

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Prasetyo, Agung, Rusda Rusda, and Masing Masing. "Analisis Kinerja Relai Arus Lebih pada PLTU Embalut PT. Cahaya Fajar Kaltim Unit 1×60 MW dengan Simulasi." Jurnal Teknik Mesin Sinergi 17, no. 2 (2020): 123. http://dx.doi.org/10.31963/sinergi.v17i2.2093.

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Embalut power plant is one of the power plants that supply electricity in East Kalimantan. The plant which is operated by PT. Cahaya Fajar Kaltim, has one PLTU unit with a capacity of 2x25 MW and another with the capacity of 1x60 MW. As an electricity company that must keep continuity of electric supply to customers, a reliable electrical system is necessary. Such reliable system requires protection system to detect a problem and avoid electrical equipment damage. A proper protection system should isolate the affected area and prevent black out on the other area. A type of problem may occur is

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Denysov, Viktor, and Vitalii Babak. "Software and information simulation complex of multi-node integrated and autonomous power and heat supply systems." System Research in Energy 2023, no. 3 (2023): 50–63. http://dx.doi.org/10.15407/srenergy2023.03.050.

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A software and information complex for modeling multi-node integrated and autonomous power and heat supply systems is proposed. The main difference of the proposed software and information complex is the possibility of a detailed consideration of the influence of economic and technological parameters contained in the power system of individual power units and nodes. These parameters can be presented both in the form of matrices on the sheets of the software and information complex, and in the form of separate attached files available for automated input by the software and information complex.

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Zahorianskyi, Volodymyr G., Mykola M. Moroz, Tetyana V. Haikova, and Olga V. Tsymbal. "Improvement of container terminal design methodology." Journal of Mechanical Engineering and Transport 18, no. 2 (2024): 56–62. http://dx.doi.org/10.31649/2413-4503-2023-18-2-56-62.

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The purpose of the article is to develop a refined methodology for the general design of a container terminal. The difference between the proposed design methodology and the existing ones is that a solution is proposed to change its throughput (annual container flow passing through it), without changing the dimensions of the container yard and the way containers are stored, that is, with the same capacity of the container yard. Such cases occur, for example, when it is necessary to reconstruct a container terminal. Cargo terminals for containers are a specific area of logistics and cargo deliv

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Han, Le, Weilong Song, Tingting Yang, Zeyu Tian, Xuewei Yu, and Xuyang An. "Cooperative Decisions of a Multi-Agent System for the Target-Pursuit Problem in Manned–Unmanned Environment." Electronics 12, no. 17 (2023): 3630. http://dx.doi.org/10.3390/electronics12173630.

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With the development of intelligent technology, multi-agent systems have been widely applied in military and civilian fields. Compared to a single platform, multi-agent systems can complete more dangerous, difficult, and heavy tasks. However, due to the limited autonomy of unmanned platforms and the regulatory needs of personnel, multi-agent systems cooperating with manned platforms to perform tasks have been more widely promoted at this stage of development. This paper addresses a differential game method for cooperative decision-making of a multi-agent system cooperating with the manned plat

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Нарижний, О. Г., М. Є. Тараненко та Т. Б. Богачьова. "МЕТОД ТА ДОСЛІДЖЕННЯ ТОЧНОСТІ ОБЧИСЛЮВАННЯ МАТЕМАТИЧНОЇ МОДЕЛІ ЕЛЕКТРОГІДРАВЛІЧНОГО ЕФЕКТУ". Open Information and Computer Integrated Technologies, № 100 (8 жовтня 2024): 35–45. http://dx.doi.org/10.32620/oikit.2024.100.03.

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The mathematical model of the electrohydraulic effect (EHE) is a nonlinear non-stationary system of partial differential equations (PDE), which reflects the motion and contact interaction of two media, gaseous and liquid, under the action of pulsed thermal excitation. Such PDE systems generally do not have analytical solutions and are solved only by numerical methods, which are approximate in nature, i.e. they provide a solution with some error. The peculiarity of the motion of media in the case of EHE is large deformations in the form of flows and vortices. This feature imposes significant re

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HUNT, J. C. R., N. D. SANDHAM, J. C. VASSILICOS, B. E. LAUNDER, P. A. MONKEWITZ, and G. F. HEWITT. "Developments in turbulence research: a review based on the 1999 Programme of the Isaac Newton Institute, Cambridge." Journal of Fluid Mechanics 436 (June 10, 2001): 353–91. http://dx.doi.org/10.1017/s002211200100430x.

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Recent research is making progress in framing more precisely the basic dynamical and statistical questions about turbulence and in answering them. It is helping both to define the likely limits to current methods for modelling industrial and environmental turbulent flows, and to suggest new approaches to overcome these limitations. Our selective review is based on the themes and new results that emerged from more than 300 presentations during the Programme held in 1999 at the Isaac Newton Institute, Cambridge, UK, and on research reported elsewhere. A general conclusion is that, although turbu

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Abrahamsen, Petter, Ragnar Hauge, Knut Heggland, and Petter Mostad. "Estimation of Gross Rock Volume of Filled Geological Structures With Uncertainty Measures." SPE Reservoir Evaluation & Engineering 3, no. 04 (2000): 304–9. http://dx.doi.org/10.2118/65419-pa.

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Summary The gross rock volume of a filled structure is uncertain because of uncertainty in the determination of caprock depth and the uncertainty in depth to the hydrocarbon contact determined by the spill point of the caprock. Ignoring this uncertainty might lead to biased volume estimates. This paper reports two procedures to assist with assessing this uncertainty to obtain better estimates. The first is to use conditional simulation techniques to generate realizations of the depth to the caprock. The second procedure is a new fast algorithm that determines the location of the spill point an

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Jakimowicz, Aleksander. "Fundamental Sources of Economic Complexity." International Journal of Nonlinear Sciences and Numerical Simulation 17, no. 1 (2016): 1–13. http://dx.doi.org/10.1515/ijnsns-2014-0085.

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AbstractThis article analyses the basic sources and types of economic complexity: chaotic attractors and repellers, complexity catastrophes, coexistence of attractors, sensitive dependence on parameters, final state sensitivity, effects of fractal basin boundaries and chaotic saddles. Four nonlinear classic models have been used for this purpose: virtual duopoly model, model of a centrally planned economy, cobweb model with adaptive expectations and the business cycle model. The issue of economic complexity has not been sufficiently dealt with in the literature. Studies of complexity in econom

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Jacobs, Trent. "Reservoir Software Developer: RTA Had Its Day, Hybrid Modeling Now the Way." Journal of Petroleum Technology 74, no. 10 (2022): 46–51. http://dx.doi.org/10.2118/1022-0046-jpt.

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Rate transient analysis (RTA) is defined as the science of analyzing and forecasting production data. But in its application to ultratight reservoirs, it’s also been likened to an art form. There is no unified approach for reservoir engineers to follow in RTA, and as such, its solutions are nonunique. In other words, the accuracy of the analysis lies in the eye of the beholder. Ardent practitioners argue that none of this is a revelation, nor negates the value that RTA can deliver when used by a skilled reservoir engineer. Those closer to the middle of the spectrum will add that RTA is “good e

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Petushkov, Mikhail Yu, and Sergey S. Kholodilov. "DEFINITION OF A DIAGNOSTIC SIGNAL FOR MONITORING PERMANENT MAGNET SYNCHRONOUS MOTORS." Electrical and data processing facilities and systems 19, no. 4 (2023): 95–107. http://dx.doi.org/10.17122/1999-5458-2023-19-4-95-107.

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Relevance Nowadays, it is possible to achieve a significant increase in the technical and economic indicators of enterprises by improving the reliability of electrical and mechanical equipment. In this case, the time between current and overhaul repairs is increased and operating costs and, together with them, material and other resources are significantly reduced. Metallurgical production is the most expensive in terms of electrical consumption and a significant number of electric drives are concentrated there. For more than a hundred years, asynchronous electric machines have occupied key po

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Grebenyuk, A. G. "Oxane dendrimers of tetravalent elements as models for their dioxide polymorphs." Surface 13(28) (December 30, 2021): 3–14. http://dx.doi.org/10.15407/surface.2021.13.003.

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Oxides of tetravalent elements are well known to have a lot of crystalline modifications. For example, most of silica polymorphs are characterized by tetrahedral coordination environment of silicon atoms. On the contrary, crystals of stishovite and of some silicate minerals have their silicon atoms in octahedral coordination spheres. It has been found experimentally that the phase transitions between silica polymorphs accompanied by a rearrangement of silica-oxygen tetrahedrons into octahedra require an energy income (preference energy) of 54 kJ/mol. When increasing the atomic mass of the oxid

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Gallardo, Aurelio, Elena Pérez Elvira, Kalyan Biswas, et al. "Computational Characterization of the On-Surface Synthesis of Low-Dimensional Nanostructures." ECS Meeting Abstracts MA2024-01, no. 16 (2024): 1206. http://dx.doi.org/10.1149/ma2024-01161206mtgabs.

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On-surface chemistry represents a fast-growing field allowing to synthesize molecular structures not available by traditional wet chemistry. In this context, high-resolution scanning probe microscopy techniques are able to provide unprecedented spatial resolution, allowing to precisely identify individual products of the reactions. Nevertheless, a deep understanding of the reaction mechanism under the conditions imposed by the substrate remains unknown. Nowadays, various computational strategies are employed to characterize the optimal reaction pathways of the chemical processes that take plac

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Tabibian, Shadan, and Philippe Lorong. "Study of an Industrial FEM Tool for Line Boring Process of Cylinder Blocks." Key Engineering Materials 651-653 (July 2015): 1171–82. http://dx.doi.org/10.4028/www.scientific.net/kem.651-653.1171.

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The aim of this study is to realize a simple simulation tool, in order to predict the form defect of cylinder block bore liners in the moment of rough boring process. Geometrical defect prediction is critical for Process Engineering in order to optimize all machining sequences in the production line, to grantee the finale product, according to the norms defined by the Design Engineering. In revenge, Process Engineering can suggest a new product design according to geometrical defect predictions. Simulation can significantly reduce the time of Process-Product parameters adjustment (pre-project)

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LIU, LANBO, HAO XIE, DONALD G. ALBERT, PAUL R. ELLER, and JING-RU C. CHENG. "A SCENARIO STUDY FOR IMPROVING COST-EFFECTIVENESS IN ACOUSTIC TIME-REVERSAL SOURCE RELOCATION IN AN URBAN ENVIRONMENT." Journal of Computational Acoustics 20, no. 02 (2012): 1240003. http://dx.doi.org/10.1142/s0218396x12400036.

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Through finite difference time domain (FDTD) numerical simulation, we have studied the possible observation settings to improve the cost effectiveness in time-reversal (TR) source relocation in a two-dimensional (2D) urban setting under a number of typical scenarios. All scenario studies were based on the FDTD computation of the acoustic wave field resulted from an impulse source, propagated through an artificial village composed of 15 buildings and a set of sources and receivers, a typical urban setting has been extensively analyzed in previous studies. The FDTD numerical modeling code can be

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Oerlemans, J., and N. C. Hoogendoorn. "Mass-Balance Gradients and Climatic Change." Journal of Glaciology 35, no. 121 (1989): 399–405. http://dx.doi.org/10.1017/s0022143000009333.

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AbstractIt is generally assumed that the mass-balance gradient on glaciers is more or less conserved under climatic change. In studies of the dynamic response of glaciers to climatic change, one of the following assumptions is normally made: (i) the mass-balance perturbation is independent of altitude or (ii) the mass-balance profile does not change — it simply shifts up and down. Observational evidence for such an approach is not convincing; on some glaciers the inter-annual changes in mass balance seem to be independent of altitude, on others not at all. Moreover, it is questionable whether

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Oerlemans, J., and N. C. Hoogendoorn. "Mass-Balance Gradients and Climatic Change." Journal of Glaciology 35, no. 121 (1989): 399–405. http://dx.doi.org/10.3189/s0022143000009333.

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AbstractIt is generally assumed that the mass-balance gradient on glaciers is more or less conserved under climatic change. In studies of the dynamic response of glaciers to climatic change, one of the following assumptions is normally made: (i) the mass-balance perturbation is independent of altitude or (ii) the mass-balance profile does not change — it simply shifts up and down. Observational evidence for such an approach is not convincing; on some glaciers the inter-annual changes in mass balance seem to be independent of altitude, on others not at all. Moreover, it is questionable whether

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Copus, Matthew G., Alexandra R. Stuart, Robert E. Camley, and Kristen S. Buchanan. "Spin wave dispersion relations and isofrequency curve calculations using micromagnetic simulations." Journal of Applied Physics 132, no. 12 (2022): 123901. http://dx.doi.org/10.1063/5.0101394.

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Dispersion relations and isofrequency curves are of critical importance for understanding the behavior of waves, including what frequencies can be excited, how the waves will propagate, and how waves in one system will couple to another. Here, we present methods to extract the dispersion relations and isofrequency curves automatically and conveniently, each from a single micromagnetic simulation run. These methods have significant advantages in that they provide a means to obtain rapid insight into spin wave behavior in complex situations where analytic approaches are difficult or impossible.

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Möbus, G., T. Gemming, W. Nüchter, et al. "Are Common Atom Form Factors in HREM-Simulations Accurate Enough for Quantitative Image Matching?" Microscopy and Microanalysis 3, S2 (1997): 1159–60. http://dx.doi.org/10.1017/s143192760001268x.

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1.Introduction:If digital image matching between an experimental HREM-image and the simulated image fails, one of the suggested reasons is the “inaccuracy of the atomic form factors“ describing the electron scattering in common simulation packages using the free and neutral atom approximation from Hartree-Fock calculations [1]. In detail, three contributions within the usual form factor calculations are mainly missing: (i) the redistribution of charge in ionic crystals, (ii) the accumulation of charge away from atom sites in covalent crystals, (iii) the inclusion of thermal diffuse scattering

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Lee, Wook, and Spiridoula Matsika. "Conformational and electronic effects on the formation of anti cyclobutane pyrimidine dimers in G-quadruplex structures." Physical Chemistry Chemical Physics 19, no. 4 (2017): 3325–36. http://dx.doi.org/10.1039/c6cp05604k.

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WITTIG, HARTMUT. "LOW-ENERGY QCD II — STATUS OF LATTICE CALCULATIONS." Modern Physics Letters A 28, no. 25 (2013): 1360013. http://dx.doi.org/10.1142/s0217732313600134.

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The current status of lattice calculations is reviewed, with a particular emphasis on the question whether lattice simulations have matured to a stage where there is full interaction with experiment. Particular examples include the hadron spectrum, mesonic form factors and decay constants, the axial charge of the nucleon, and the hadronic vacuum polarization contribution to the muon (g-2).

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Noutegomo, Boris, Fabien Betene Ebanda, and Ateba Atangana. "Numerical modelling of hygro-mechanical behavior of Rhecktophyllum Camerunense vegatable fibers." International Journal for Simulation and Multidisciplinary Design Optimization 15 (2024): 18. http://dx.doi.org/10.1051/smdo/2024017.

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Indeed the influence of humidity on the mechanical behavior of Rhecktophyllum Camerunense (RC) vegatable fiber was studied using numerical modelling and simulation. This method was used to investigate the hygromechanical caracteristics of the vegetable fiber that should be difficult to obtain experimentally. Another goal is to compare the results obtained experimentally and analytically in others works. The Finite Element Analysis using ANSYS sofware enables us to discretize a continuous problem and obtain an approximated solution. The Modeling Geometry adopted was an assembly of three concent

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Tryggvason, G., W. J. A. Dahm, and K. Sbeih. "Fine Structure of Vortex Sheet Rollup by Viscous and Inviscid Simulation." Journal of Fluids Engineering 113, no. 1 (1991): 31–36. http://dx.doi.org/10.1115/1.2926492.

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Numerical simulations of the large amplitude stage of the Kelvin-Helmholtz instability of a relatively thin vorticity layer are discussed. At high Reynolds number, the effect of viscosity is commonly neglected and the thin layer is modeled as a vortex sheet separating one potential flow region from another. Since such vortex sheets are susceptible to a short wavelength instability, as well as singularity formation, it is necessary to provide an artificial “regularization” for long time calculations. We examine the effect of this regularization by comparing vortex sheet calculations with fully

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Zhang, Yaowen, Shutong Yang, and Canglong Wang. "First-principles calculations for point defects in MAX phases Ti2AlN." Modern Physics Letters B 30, no. 09 (2016): 1650101. http://dx.doi.org/10.1142/s0217984916501013.

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This paper outlines general physical issues associated with performing computational numerical simulations of primary point defects in MAX phases Ti2AlN. First-principles solutions are possible due to the development of computational resources of software and hardware. The calculation accuracy is a good agreement with the experimental results. As an important application of our simulations, the results could provide a theoretical guidance for future experiments and application of Ti2AlN. For example, the N mono-vacancy is the most difficult to form. On the contrary, the mono-vacancy formation

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Banishashemian, Seyedeh, Mohammad Mahmoudi, Aboozar Mosleh, and Hameed Naseem. "Development of Novel Ternary Alloy of CSiSn for Low-Cost Next Generation Photovoltaics." ECS Meeting Abstracts MA2024-02, no. 32 (2024): 2351. https://doi.org/10.1149/ma2024-02322351mtgabs.

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Multijunction solar cells exhibit enhanced efficiencies by harnessing the energy of various segments of the solar spectrum. Presently, the most efficient cell on the market comprises three layers of InGaP/InGaAs/Ge, denoted as blue, green, and red cells based on their energy absorption levels [1]. However, increasing the number of layers to enhance efficiency escalates production costs. The high costs are mainly due to the availability of the elements and their limited abundance of III-V alloys. To mitigate these expenses associated with multijunction solar cells, it is imperative to develop t

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Li, Yan, Ning Liu, Chengna Dai, et al. "Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study." Physical Chemistry Chemical Physics 22, no. 41 (2020): 23869–77. http://dx.doi.org/10.1039/d0cp03126g.

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Present work investigates the kinetic role of H<sub>2</sub> during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

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IWAI, T., C. W. HONG, and P. GREIL. "FAST PARTICLE PAIR DETECTION ALGORITHMS FOR PARTICLE SIMULATIONS." International Journal of Modern Physics C 10, no. 05 (1999): 823–37. http://dx.doi.org/10.1142/s0129183199000644.

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New algorithms with O(N) complexity have been developed for fast particle-pair detections in particle simulations like the discrete element method (DEM) and molecular dynamic (MD). They exhibit robustness against broad particle size distributions when compared with conventional boxing methods. Almost similar calculation speeds are achieved at particle size distributions from is mono-size to 1:10 while the linked-cell method results in calculations more than 20 times. The basic algorithm, level-boxing, uses the variable search range according to each particle. The advanced method, multi-level b

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Tong, Mingqiong, Qing Wang, Yan Wang, and Guangju Chen. "Structures and energies of the transition between two conformations of the alternate frame folding calbindin-D9k protein: a theoretical study." RSC Advances 5, no. 81 (2015): 65798–810. http://dx.doi.org/10.1039/c5ra11234f.

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We carried out molecular dynamics simulations and energy calculations for the two states of the alternate frame folding (AFF) calbindin-D<sub>9k</sub> protein and their conformational transition in Ca<sup>2+</sup>-free form to address their dynamical transition mechanism.

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Arita-Escalante, Jose, Tyler Parsotan, and S. Bradley Cenko. "Optimizing the Resolution of Hydrodynamic Simulations for MCRaT Radiative Transfer Calculations." Astrophysical Journal 954, no. 2 (2023): 208. http://dx.doi.org/10.3847/1538-4357/ace7d3.

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Abstract Despite their discovery about half a century ago, the gamma-ray burst (GRB) prompt emission mechanism is still not well understood. Theoretical modeling of the prompt emission has advanced considerably due to new computational tools and techniques. One such tool is the PLUTO hydrodynamics code, which is used to numerically simulate GRB outflows. PLUTO uses Adaptive Mesh Refinement to focus computational efforts on the portion of the grid that contains the simulated jet. Another tool is the Monte Carlo Radiation Transfer (MCRaT) code, which predicts the electromagnetic signatures of GR

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Gu, R. J., J. D. Hovanesian, and Y. Y. Hung. "Calculations of Strains and Internal Displacement Fields Using Computerized Tomography." Journal of Applied Mechanics 58, no. 1 (1991): 24–27. http://dx.doi.org/10.1115/1.2897159.

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A novel treatment of computerized tomography is developed to calculate strains and displacements at internal nodes from known boundary displacements. The formulation is blended with finite element numerical scheme. Numerical simulations are performed to verify accuracy of this new technique using several plane problems whose solutions exist in closed form. Excellent agreement shows the potential of developing the tomographic technique into a hybrid numerical-experimental method for solving mechanics problems.

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