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Journal articles on the topic 'Quantum-Continuum Modeling'

Author: Grafiati

Published: 6 September 2023

Last updated: 19 July 2025

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1

Perez, Alejandro, Salvatore Ribisi, and Sami Viollet. "Modeling Quantum Particles Falling into a Black Hole: The Deep Interior Limit." Universe 9, no. 2 (2023): 75. http://dx.doi.org/10.3390/universe9020075.

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In this paper, we construct a solvable toy model of the quantum dynamics of the interior of a spherical black hole with falling spherical scalar field excitations. We first argue about how some aspects of the quantum gravity dynamics of realistic black holes emitting Hawking radiation can be modeled using Kantowski–Sachs solutions with a massless scalar field when one focuses on the deep interior region r≪M (including the singularity). Further, we show that in the r≪M regime, and in suitable variables, the KS model becomes exactly solvable at both the classical and quantum levels. The quantum

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2

Góamez-Jeria, J. S., J. Parra-Mouchet, and D. Morales-Lagos. "Quantum-Chemical modeling of catecholamine storage including continuum solvent effects." International Journal of Quantum Chemistry 40, no. 3 (1991): 299–304. http://dx.doi.org/10.1002/qua.560400303.

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Zolochevsky, Alexander, Sophia Parkhomenko, and Alexander Martynenko. "Quantum, molecular and continuum modeling in nonlinear mechanics of viruses." 44, no. 44 (April 13, 2022): 5–34. http://dx.doi.org/10.26565/2313-6693-2022-44-01.

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Introdution. Viruses are a large group of pathogens that have been identified to infect animals, plants, bacteria and even other viruses. The 2019 novel coronavirus SARS-CoV-2 remains a constant threat to the human population. Viruses are biological objects with nanometric dimensions (typically from a few tens to several hundreds of nanometers). They are considered as the biomolecular substances composed of genetic materials (RNA or DNA), protecting capsid proteins and sometimes also of envelopes. Objective. The goal of the present review is to help predict the response and even destructuratio

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ROTKIN, SLAVA V., VAISHALI SHRIVASTAVA, KIRILL A. BULASHEVICH, and N. R. ALURU. "ATOMISTIC CAPACITANCE OF A NANOTUBE ELECTROMECHANICAL DEVICE." International Journal of Nanoscience 01, no. 03n04 (2002): 337–46. http://dx.doi.org/10.1142/s0219581x02000279.

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An atomistic capacitance is derived for a single-wall carbon nanotube in a nano-electromechanical device. Multi-scale calculation is performed using a continuum model for the geometrical capacitance, and statistical and quantum mechanical approaches for the quantum capacitance of the nanotube. The geometrical part of the capacitance is studied in detail using full three-dimensional electrostatics. Results reported in this paper are useful for compact modeling of the electronic and electromechanical nanotube devices.

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SHAFEI, SHORESH, and MARK G. KUZYK. "THE EFFECT OF EXTREME CONFINEMENT ON THE NONLINEAR-OPTICAL RESPONSE OF QUANTUM WIRES." Journal of Nonlinear Optical Physics & Materials 20, no. 04 (2011): 427–41. http://dx.doi.org/10.1142/s0218863511006224.

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This work focuses on understanding the nonlinear-optical response of a 1-D quantum wire embedded in 2-D space when quantum-size effects in the transverse direction are minimized using an extremely weighted delta function potential. Our aim is to establish the fundamental basis for understanding the effect of geometry on the nonlinear-optical response of quantum loops that are formed into a network of quantum wires. It is shown that in the limit of full confinement, the sum rules are obeyed when the transverse infinite-energy continuum states are included. While the continuum states associated

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6

Norjmaa, Gantulga, Gregori Ujaque, and Agustí Lledós. "Beyond Continuum Solvent Models in Computational Homogeneous Catalysis." Topics in Catalysis 65, no. 1-4 (2021): 118–40. http://dx.doi.org/10.1007/s11244-021-01520-2.

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AbstractIn homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must be considered in the computational modeling. The most common approach to include solvent effects in quantum mechanical calculations is by means of continuum solvent models. When they are properly used, average solvent effects are efficiently captured, mainly those related with solvent polarity. However, neglecting atomistic description of solvent molecules has its limitations, and continuum solvent models all alone cannot be applied to whatever situation. In many cases, inclusion of explicit

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Cédola, A. P., D. Kim, A. Tibaldi, et al. "Physics-Based Modeling and Experimental Study of Si-Doped InAs/GaAs Quantum Dot Solar Cells." International Journal of Photoenergy 2018 (2018): 1–10. http://dx.doi.org/10.1155/2018/7215843.

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This paper presents an experimental and theoretical study on the impact of doping and recombination mechanisms on quantum dot solar cells based on the InAs/GaAs system. Numerical simulations are built on a hybrid approach that includes the quantum features of the charge transfer processes between the nanostructured material and the bulk host material in a classical transport model of the macroscopic continuum. This allows gaining a detailed understanding of the several physical mechanisms affecting the photovoltaic conversion efficiency and provides a quantitatively accurate picture of real de

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Jirauschek, Christian, Alpar Matyas, and Paolo Lugli. "Modeling bound-to-continuum terahertz quantum cascade lasers: The role of Coulomb interactions." Journal of Applied Physics 107, no. 1 (2010): 013104. http://dx.doi.org/10.1063/1.3276160.

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9

Szefer, G., and D. Jasińska. "Modeling of strains and stresses of material nanostructures." Bulletin of the Polish Academy of Sciences: Technical Sciences 57, no. 1 (2009): 41–46. http://dx.doi.org/10.2478/v10175-010-0103-6.

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Modeling of strains and stresses of material nanostructuresStress and deformation analysis of materials and devices at the nanoscale level are topics of intense research in materials science and mechanics. In these investigations two approaches are observed. First, natural for the atomistic scale description is based on quantum and molecular mechanics. Second, characteristic for the macroscale continuum model description, is modified by constitutive laws taking atomic interactions into account. In the present paper both approaches are presented. For a discrete system of material points (atoms,

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Tulyabaev, A. R., and L. M. Khalilov. "Quantum-Chemical Simulation of 13C NMR Chemical Shifts of Fullerene C60 Exo-Derivatives." Журнал физической химии 97, no. 9 (2023): 1272–77. http://dx.doi.org/10.31857/s004445372309025x.

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The 13C NMR chemical shifts of fullerene C60 exo-derivatives were calculated using quantum chemical hybrid functionals combined with Pople, Dunning correlation-consistent, and def2-TZVP split valence basis sets taking into account the solvent effect (polarizable continuum model). A relationship between theoretical and experimental 13C NMR chemical shifts (CSs) is assessed quantitatively to select a functional/basis set combination. It is found that the CAM-B3LYP/6-31G and M06L/6-31G combinations have the best convergence with experimental data in modeling the 13С NMR CSs of sp3 fullerene carbo

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Zhang, Yang, Trithep Devakul, and Liang Fu. "Spin-textured Chern bands in AB-stacked transition metal dichalcogenide bilayers." Proceedings of the National Academy of Sciences 118, no. 36 (2021): e2112673118. http://dx.doi.org/10.1073/pnas.2112673118.

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While transition-metal dichalcogenide (TMD)–based moiré materials have been shown to host various correlated electronic phenomena, topological states have not been experimentally observed until now [T. Li et al., Quantum anomalous Hall effect from intertwined moiré bands. arXiv [Preprint] (2021). https://arxiv.org/abs/2107.01796 (Accessed 5 July 2021)]. In this work, using first-principle calculations and continuum modeling, we reveal the displacement field–induced topological moiré bands in AB-stacked TMD heterobilayer MoTe2/WSe2. Valley-contrasting Chern bands with nontrivial spin texture ar

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12

Gevorkyan, Ashot S., Alexander V. Bogdanov, and Vladimir V. Mareev. "Hidden Dynamical Symmetry and Quantum Thermodynamics from the First Principles: Quantized Small Environment." Symmetry 13, no. 8 (2021): 1546. http://dx.doi.org/10.3390/sym13081546.

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Evolution of a self-consistent joint system (JS), i.e., a quantum system (QS) + thermal bath (TB), is considered within the framework of the Langevin–Schrödinger (L-Sch) type equation. As a tested QS, we considered two linearly coupled quantum oscillators that interact with TB. The influence of TB on QS is described by the white noise type autocorrelation function. Using the reference differential equation, the original L-Sch equation is reduced to an autonomous form on a random space–time continuum, which reflects the fact of the existence of a hidden symmetry of JS. It is proven that, as a r

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Butyrskaya, Elena V., Dinh Tuan L. E, and Александр Анатольевич Волков. "Quantum-chemical modeling of sorption interactions of histidine enantiomers with carbon nanotubes." Сорбционные и хроматографические процессы 24, no. 1 (2024): 11–22. http://dx.doi.org/10.17308/sorpchrom.2024.24/11929.

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In this study, the elementary act of adsorption of monomers and dimers of histidine enantiomers on a dextrorotatory model CNT-(7,6) chirality from an aqueous solution was studied using quantum chemistry methods to interpret the adsorption isotherm of L- and D-histidine on carbon nanotubes mkNANO MKN-SWCNT S1 and identify the mechanism of sorption sorbent-sorbate interactions. Quantum chemical modelling of the structures was carried out using the GAUSSIAN 09 program by the B3LYP/6-31G(d,p) GD3 method; the influence of the environment was considered using the Tomasi polarization continuum model

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Husain, Mudassir M., and Maneesh Kumar. "First-Principles Modeling of the Smallest Molecular Single Electron Transistor." Journal of Atomic, Molecular, Condensate and Nano Physics 2, no. 1 (2015): 33–39. http://dx.doi.org/10.26713/jamcnp.v2i1.270.

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Using first-principles method the charging energy has been calculated; of the smallest single electron transistor (SET) consisting of only two carbon atoms while operating in coulumb blockade regime. The ethyne (C2H2) molecule is acting like a quantum dot (with discrete energy levels) and is weakly coupled to the gold electrodes (continuum). The quantum effects are significant and the conduction of current takes place through incoherent method via electron tunneling. The electronic levels of the molecule determine the electron transport properties. The molecule may be in several charged states

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15

Konstantinov, SI. "Quantum Theory of Gravity and Arthur Eddington's Fundamental Theory." Journal of Biomedical Research & Environmental Sciences 2, no. 11 (2021): 1092–100. https://doi.org/10.37871/jbres1353.

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For the fi rst time, the article presents the Quantum Theory of Gravity, covering not only the microcosm of elementary particles, but also the macrocosm of planets, stars and black holes. This relational approach to gravity was consistently presented in Arthur Eddington's monograph “Fundamental Theory”. In the theory of quantum gravity proposes to consider instead of gravity holes in the curved space-time of Einstein's general relativity, gravitational funnels formed by the rotation of planets, stars and galaxies in a dark matter halo. The change in the gravitational potent

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16

Choi, YongMan, David S. Mebane, Jeng-Han Wang, and Meilin Liu. "Continuum and Quantum-Chemical Modeling of Oxygen Reduction on the Cathode in a Solid Oxide Fuel Cell." Topics in Catalysis 46, no. 3-4 (2007): 386–401. http://dx.doi.org/10.1007/s11244-007-9011-x.

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17

Saputra, Andrian, Karna Wijaya, Ria Armunanto, Lisa Tania, and Iqmal Tahir. "Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches." Indonesian Journal of Chemistry 17, no. 3 (2017): 516. http://dx.doi.org/10.22146/ijc.24311.

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Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) sol

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18

Shenderovich, Ilya G., and Gleb S. Denisov. "Modeling of Solute-Solvent Interactions Using an External Electric Field—From Tautomeric Equilibrium in Nonpolar Solvents to the Dissociation of Alkali Metal Halides." Molecules 26, no. 5 (2021): 1283. http://dx.doi.org/10.3390/molecules26051283.

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An implicit account of the solvent effect can be carried out using traditional static quantum chemistry calculations by applying an external electric field to the studied molecular system. This approach allows one to distinguish between the effects of the macroscopic reaction field of the solvent and specific solute–solvent interactions. In this study, we report on the dependence of the simulation results on the use of the polarizable continuum approximation and on the importance of the solvent effect in nonpolar solvents. The latter was demonstrated using experimental data on tautomeric equil

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19

Zheng, Fang, and Chang-Guo Zhan. "Computational Modeling of Solvent Effects on Protein-Ligand Interactions Using Fully Polarizable Continuum Model and Rational Drug Design." Communications in Computational Physics 13, no. 1 (2013): 31–60. http://dx.doi.org/10.4208/cicp.130911.121011s.

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AbstractThis is a brief review of the computational modeling of protein-ligand interactions using a recently developed fully polarizable continuum model (FPCM) and rational drug design. Computational modeling has become a powerful tool in understanding detailed protein-ligand interactions at molecular level and in rational drug design. To study the binding of a protein with multiple molecular species of a ligand, one must accurately determine both the relative free energies of all of the molecular species in solution and the corresponding microscopic binding free energies for all of the molecu

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20

Farrokhabadi, Amin, Naeimeh Abadian, Faramarz Kanjouri, and Mohamadreza Abadyan. "Casimir force-induced instability in freestanding nanotweezers and nanoactuators made of cylindrical nanowires." International Journal of Modern Physics B 28, no. 19 (2014): 1450129. http://dx.doi.org/10.1142/s021797921450129x.

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The quantum vacuum fluctuation i.e., Casimir attraction can induce mechanical instability in ultra-small devices. Previous researchers have focused on investigating the instability in structures with planar or rectangular cross-section. However, to the best knowledge of the authors, no attention has been paid for modeling this phenomenon in the structures made of nanowires with cylindrical geometry. In this regard, present work is dedicated to simulate the Casimir force-induced instability of freestanding nanoactuator and nanotweezers made of conductive nanowires with circular cross-section. T

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21

Filonenko, О. V., E. M. Demianenko, and V. V. Lobanov. "Quantum chemical modeling of orthophosphoric acid adsorption sites on hydrated anatase surface." Surface 12(27) (December 30, 2020): 20–35. http://dx.doi.org/10.15407/surface.2020.12.020.

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Quantum chemical modeling of orthophosphoric acid adsorption sites on the hydrated surface of anatase was performed by the method of density functional theory (exchange-correlation functional PBE0, basis set 6-31 G(d,p)). The influence of the aqueous medium was taken into account within the framework of the continual solvent model. The work uses a cluster approach. The anatase surface is simulated by a neutral Ti(OH)4(H2O)2 cluster. The results of analysis of the geometry and energy characteristics of all the calculated complexes show that the highest interaction energy is inherent to the inte

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Kawczak, Piotr, Leszek Bober, and Tomasz Bączek. "Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations." Current Computer-Aided Drug Design 16, no. 2 (2020): 93–103. http://dx.doi.org/10.2174/1573409915666190206212024.

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Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study. Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity were used to search the relationships. Methods: Principal Component Analysis (PCA) together with Factor Analysis (FA) and Multiple Linear Re

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Cheng, Tao, Andres Jaramillo-Botero, Qi An, Daniil V. Ilyin, Saber Naserifar, and William A. Goddard. "First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces." Proceedings of the National Academy of Sciences 116, no. 37 (2018): 18193–201. http://dx.doi.org/10.1073/pnas.1800035115.

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This issue of PNAS features “nonequilibrium transport and mixing across interfaces,” with several papers describing the nonequilibrium coupling of transport at interfaces, including mesoscopic and macroscopic dynamics in fluids, plasma, and other materials over scales from microscale to celestial. Most such descriptions describe the materials in terms of the density and equations of state rather than specific atomic structures and chemical processes. It is at interfacial boundaries where such atomistic information is most relevant. However, there is not yet a practical way to couple these phen

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Li, Guanchen, Michael R. von Spakovsky, Fengyu Shen, and Kathy Lu. "Multiscale Transient and Steady-State Study of the Influence of Microstructure Degradation and Chromium Oxide Poisoning on Solid Oxide Fuel Cell Cathode Performance." Journal of Non-Equilibrium Thermodynamics 43, no. 1 (2018): 21–42. http://dx.doi.org/10.1515/jnet-2017-0013.

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AbstractOxygen reduction in a solid oxide fuel cell cathode involves a nonequilibrium process of coupled mass and heat diffusion and electrochemical and chemical reactions. These phenomena occur at multiple temporal and spatial scales, making the modeling, especially in the transient regime, very difficult. Nonetheless, multiscale models are needed to improve the understanding of oxygen reduction and guide cathode design. Of particular importance for long-term operation are microstructure degradation and chromium oxide poisoning both of which degrade cathode performance. Existing methods are p

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Madeo, Angela, Alessandro Della Corte, Ivan Giorgio, and Daria Scerrato. "Modeling and designing micro- and nano-structured metamaterials: Towards the application of exotic behaviors." Mathematics and Mechanics of Solids 22, no. 4 (2015): 873–84. http://dx.doi.org/10.1177/1081286515616036.

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The lack of suitable computational methods has significantly restricted the creativity of engineers in designing the materials to be used in technological applications. When one wants exact analytical solutions for a given physical system, then usually drastic and restrictive simplifying assumptions are needed. In particular, homogeneity of physical and geometrical properties at lower length-scale is the standard assumption in continuum mechanics. On the other hand, it is well-known since the pioneering work of Gabrio Piola, and then re-established in the works by Mindlin, Toupin, Green, Adkin

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Jezuita, Anna, Halina Szatyłowicz, Tadeusz Krygowski, and Krzysztof Ejsmont. "ZASTOSOWANIE METOD CHEMII KWANTOWEJ DO INTERPRETACJI EFEKTU PODSTAWNIKOWEGO W WYBRANYCH UKŁADACH CYKLICZNYCH ZAWIERAJĄCYCH GRUPĘ NITROWĄ." Wiadomości Chemiczne 78, no. 5 (2024): 563–86. https://doi.org/10.53584/wiadchem.2024.05.7.

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This study presents an investigation of substituent effect (SE) in physical term, using quantum chemistry modeling. Substituent effect in series of meta(1,3-) and para(1,4)-X- substituted nitro derivatives of cyclic systems: benzene (BEN), cyclohexa-1,3-diene (CHD) and para-bicyclo[2,2,2]octane (BCO), with 16 different substituents (X = NMe2, NH2, OH, OMe, CH3, H, F, Cl, CF3, CN, CHO, COMe, CONH2 , COOH, NO2, NO), was analyzed. To describe the SE, quantum chemistry models: cSAR (charge of the substituent active region), SESE (substituent effect stabilization energy) and π/  Electron Donor/Acc

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Zamiri, Marziyeh, Farhana Anwar, Brianna A. Klein, et al. "Antimonide-based membranes synthesis integration and strain engineering." Proceedings of the National Academy of Sciences 114, no. 1 (2016): E1—E8. http://dx.doi.org/10.1073/pnas.1615645114.

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Antimonide compounds are fabricated in membrane form to enable materials combinations that cannot be obtained by direct growth and to support strain fields that are not possible in the bulk. InAs/(InAs,Ga)Sb type II superlattices (T2SLs) with different in-plane geometries are transferred from a GaSb substrate to a variety of hosts, including Si, polydimethylsiloxane, and metal-coated substrates. Electron microscopy shows structural integrity of transferred membranes with thickness of 100 nm to 2.5 μm and lateral sizes from 24×24μm2 to 1×1 cm2. Electron microscopy reveals the excellent quality

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Ibrahim, Khaled Z., and François Bodin. "Efficient SIMDization and Data Management of the Lattice QCD Computation on the Cell Broadband Engine." Scientific Programming 17, no. 1-2 (2009): 153–72. http://dx.doi.org/10.1155/2009/634756.

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Lattice Quantum Chromodynamic (QCD) models subatomic interactions based on a four-dimensional discretized space–time continuum. The Lattice QCD computation is one of the grand challenges in physics especially when modeling a lattice with small spacing. In this work, we study the implementation of the main kernel routine of Lattice QCD that dominates the execution time on the Cell Broadband Engine. We tackle the problem of efficient SIMD execution and the problem of limited bandwidth for data transfers with the off-chip memory. For efficient SIMD execution, we present runtime data fusion techni

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Johnson, H. T., B. Liu, and Y. Y. Huang. "Electron Transport in Deformed Carbon Nanotubes." Journal of Engineering Materials and Technology 126, no. 3 (2004): 222–29. http://dx.doi.org/10.1115/1.1743426.

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Carbon nanotubes are a material system of increasing technological importance with superb mechanical and electrical properties. It is well known that depending on details of atomic structure, nanotubes may be electrically conducting, semiconducting, or insulating, so deformation is believed to have strong effects on nanotube electrical properties. In this paper, a combination of continuum, empirical atomistic, and quantum atomistic modeling methods are used to demonstrate the effect of homogeneous deformation—tension, compression, and torsion—on the electrical conductance and current versus vo

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Grujicic, M., JS Snipes, S. Ramaswami, R. Galgalikar, C.-F. Yen, and BA Cheeseman. "Computational analysis of the intermetallic formation during the dissimilar metal aluminum-to-steel friction stir welding process." Proceedings of the Institution of Mechanical Engineers, Part L: Journal of Materials: Design and Applications 233, no. 6 (2017): 1080–100. http://dx.doi.org/10.1177/1464420716673670.

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The extent of inter-material mixing and the formation of intermetallic compounds play a critical role in the structural integrity and mechanical properties of the joints in the case of dissimilar metal friction stir welding. In general, there is a critical volume fraction of the intermetallic compounds in the mix zone of the friction stir welding-joint at which the mechanical properties of the joint are maximized. That is, insufficient inter-material mixing and the accompanying sub-critical volume fraction of the intermetallic compounds results in insufficient inter-material bonding and inferi

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Qian,, Dong, Gregory J. Wagner, and, Wing Kam Liu, Min-Feng Yu, and Rodney S. Ruoff. "Mechanics of carbon nanotubes." Applied Mechanics Reviews 55, no. 6 (2002): 495–533. http://dx.doi.org/10.1115/1.1490129.

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Soon after the discovery of carbon nanotubes, it was realized that the theoretically predicted mechanical properties of these interesting structures–including high strength, high stiffness, low density and structural perfection–could make them ideal for a wealth of technological applications. The experimental verification, and in some cases refutation, of these predictions, along with a number of computer simulation methods applied to their modeling, has led over the past decade to an improved but by no means complete understanding of the mechanics of carbon nanotubes. We review the theoretica

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Khristenko, Inna, and Volodymyr Ivanov. "Absorption spectra of Nitrazine Yellow indicator. Experimental data and quantum chemical evaluations." Kharkov University Bulletin Chemical Series, no. 42 (June 21, 2024): 68–76. https://doi.org/10.26565/2220-637x-2024-42-08.

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This article presents an experimental investigation and theoretical analysis of the electronic absorption spectra of the indicator nitrazine yellow (NY) in aqueous solutions. Quantum chemical modeling of electronically excited states is performed within the framework of time-dependent density functional theory (TD-DFT). A variety of approaches and basis sets are explored, particularly focusing on the B3LYP and CAM-B3LYP functionals. The standard 6-31+G(d,p) basis set is employed, along with combinations using pseudopotential basis sets for Na and S atoms. In the first variant of calculations,

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Improta, R., A. di Matteo, and V. Barone. "Effective modeling of intrinsic and environmental effects on the structure and electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 104, no. 3-4 (2000): 273–79. http://dx.doi.org/10.1007/s002140000122.

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Cunha, Renato D., Livia J. Ferreira, Ednilsom Orestes, et al. "Naphthenic Acids Aggregation: The Role of Salinity." Computation 10, no. 10 (2022): 170. http://dx.doi.org/10.3390/computation10100170.

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Naphthenic Acids (NA) are important oil extraction subproducts. These chemical species are one of the leading causes of marine pollution and duct corrosion. For this reason, understanding the behavior of NAs in different saline conditions is one of the challenges in the oil industry. In this work, we simulated several naphthenic acid species and their mixtures, employing density functional theory calculations with the MST-IEFPCM continuum solvation model, to obtain the octanol–water partition coefficients, together with microsecond classical molecular dynamics. The latter consisted of pure wat

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Ramasubramaniam, A., and V. B. Shenoy. "Growth and Ordering of Si-Ge Quantum Dots on Strain Patterned Substrates." Journal of Engineering Materials and Technology 127, no. 4 (2005): 434–43. http://dx.doi.org/10.1115/1.1924559.

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Manipulating the strain distribution along the surface of a substrate has been shown experimentally to promote spatial ordering of self-assembled nanostructures in heteroepitaxial film growth without having to resort to expensive nanolithographic techniques. We present here numerical studies of three-dimensional modeling of self-assembly in Si-Ge systems with the aim of understanding the effect of spatially varying mismatch strain-fields on the growth and ordering of quantum dots. We use a continuum model based on the underlying physics of crystallographic surface steps in our calculations. Us

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Yanagisawa, Hiroto, Masami Ouchi, Kimihiko Nakajima, et al. "Balmer Decrement Anomalies in Galaxies at z ∼ 6 Found by JWST Observations: Density-bounded Nebulae or Excited H i Clouds?" Astrophysical Journal 974, no. 2 (2024): 180. http://dx.doi.org/10.3847/1538-4357/ad7097.

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Abstract We investigate the physical origins of the Balmer decrement anomalies in GS-NDG-9422 and RXCJ2248-ID galaxies at z ∼ 6 whose Hα/Hβ values are significantly smaller than 2.7, the latter of which also shows anomalous Hγ/Hβ and Hδ/Hβ values beyond the errors. Because the anomalous Balmer decrements are not reproduced under the Case B recombination, we explore the nebulae with optical depths smaller and larger than the Case B recombination by physical modeling. We find two cases quantitatively explaining the anomalies: (1) density-bounded nebulae that are opaque only up to around Lyγ–Ly8

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Ruffing, Andreas. "Discretized representations of harmonic variables by bilateral Jacobi operators." Discrete Dynamics in Nature and Society 4, no. 4 (2000): 297–308. http://dx.doi.org/10.1155/s1026022600000285.

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Starting from a discrete Heisenberg algebra we solve several representation problems for a discretized quantum oscillator in a weighted sequence space. The Schrödinger operator for a discrete harmonic oscillator is derived. The representation problem for aq-oscillator algebra is studied in detail. The main result of the article is the fact that the energy representation for the discretized momentum operator can be interpreted as follows: It allows to calculate quantum properties of a large number of non-interacting harmonic oscillators at the same time. The results can be directly related to c

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Maranganti, R., and P. Sharma. "Revisiting quantum notions of stress." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 466, no. 2119 (2010): 2097–116. http://dx.doi.org/10.1098/rspa.2009.0636.

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An important aspect of multi-scale modelling of materials is to link continuum concepts, such as fields, to the underlying discrete microscopic behaviour in a seamless manner. With the growing importance of atomistic calculations to understand material behaviour, reconciling continuum and discrete concepts is necessary to interpret molecular and quantum-mechanical simulations. In this work, we provide a quantum-mechanical framework to a distinctly continuum quantity: mechanical stress. While the concept of the global macroscopic stress tensor in quantum mechanics has been well established, the

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WEI, GUO-WEI. "MULTISCALE, MULTIPHYSICS AND MULTIDOMAIN MODELS I: BASIC THEORY." Journal of Theoretical and Computational Chemistry 12, no. 08 (2013): 1341006. http://dx.doi.org/10.1142/s021963361341006x.

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This work extends our earlier two-domain formulation of a differential geometry based multiscale paradigm into a multidomain theory, which endows us the ability to simultaneously accommodate multiphysical descriptions of aqueous chemical, physical and biological systems, such as fuel cells, solar cells, nanofluidics, ion channels, viruses, RNA polymerases, molecular motors, and large macromolecular complexes. The essential idea is to make use of the differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain of solvent from the microscopic domai

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40

Alkire, Richard C. "Historical Perspectives on Electroplating during the Past 100 Years." ECS Meeting Abstracts MA2022-02, no. 24 (2022): 1000. http://dx.doi.org/10.1149/ma2022-02241000mtgabs.

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The development of electrodeposition practice and the underlying science and engineering methods that emerged during the past century will be traced. Beginning in the late 19th century, many large-scale electrolytic technologies became feasible owing to the invention of the electric generator. These included electrowinning, electrorefining, and electrodeposition, among others. Their early development and commercial use took place before the recognition of many fundamental scientific and engineering principles. As a result, these industries came to be characterized by slow evolutionary change b

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41

Corral Bustamante, R. Leticia, Evelyn M. Rodríguez Corral, José Nino Hernández Magdaleno, and Gilberto Irigoyen Chávez. "Energy Transfer and Fluid Flow around a Massive Astrophysical Object." Defect and Diffusion Forum 348 (January 2014): 189–215. http://dx.doi.org/10.4028/www.scientific.net/ddf.348.189.

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In this work it is presented the modeling and simulation of energy transfer and fluid flow of a stationary spherical arrangement of particles surrounding a gravitational body such as an astrophysical object that carries the curvature of space-time continuum in general relativity, taking into account the thermodynamics of the second law. This model also predicts the drag of space and time around an astrophysical object as it rotates, with results close to the experimental data reported by other authors. To model the energy transfer of the mass and the fluid flow in the space-time, it is used a

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42

Farrelly, Terry. "A review of Quantum Cellular Automata." Quantum 4 (November 30, 2020): 368. http://dx.doi.org/10.22331/q-2020-11-30-368.

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Discretizing spacetime is often a natural step towards modelling physical systems. For quantum systems, if we also demand a strict bound on the speed of information propagation, we get quantum cellular automata (QCAs). These originally arose as an alternative paradigm for quantum computation, though more recently they have found application in understanding topological phases of matter and have} been proposed as models of periodically driven (Floquet) quantum systems, where QCA methods were used to classify their phases. QCAs have also been used as a natural discretization of quantum field the

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Aisenberg, James, Itamar Sela, Tsampikos Kottos, Doron Cohen, and Alex Elgart. "Quantum decay into a non-flat continuum." Journal of Physics A: Mathematical and Theoretical 43, no. 9 (2010): 095301. http://dx.doi.org/10.1088/1751-8113/43/9/095301.

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Nemaura, Tafireyi. "Classical and Quantum Structures of the Wave: Modelling the Controlled, Optimised, Continuum-System." Journal of Applied Mathematics and Physics 10, no. 03 (2022): 611–22. http://dx.doi.org/10.4236/jamp.2022.103044.

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Ramsey, J. J., E. Pan, and P. W. Chung. "Modelling of strain fields in quantum wires with continuum methods and molecular statics." Journal of Physics: Condensed Matter 20, no. 48 (2008): 485215. http://dx.doi.org/10.1088/0953-8984/20/48/485215.

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Truong, Thanh N. "Quantum modelling of reactions in solution: An overview of the dielectric continuum methodology." International Reviews in Physical Chemistry 17, no. 4 (1998): 525–46. http://dx.doi.org/10.1080/014423598230045.

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Keil, Frerich J. "Molecular Modelling for Reactor Design." Annual Review of Chemical and Biomolecular Engineering 9, no. 1 (2018): 201–27. http://dx.doi.org/10.1146/annurev-chembioeng-060817-084141.

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Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented. Quantum mechanical (QM) approaches, molecular simulations (Monte Carlo and molecular dynamics), and continuum equations have been employed for this purpose. Some recent developments in these approaches are presented, in particular time-dependent QM methods, calculation of van der Wa

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Buehler, Markus J. "Atomistic and continuum modeling of mechanical properties of collagen: Elasticity, fracture, and self-assembly." Journal of Materials Research 21, no. 8 (2006): 1947–61. http://dx.doi.org/10.1557/jmr.2006.0236.

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We report studies of the mechanical properties of tropocollagen molecules under different types of mechanical loading including tension, compression, shear, and bending. Our modeling yields predictions of the fracture strength of single tropocollagen molecules and polypeptides, and also allows for quantification of the interactions between tropocollagen molecules. Atomistic modeling predicts a persistence length of tropocollagen molecules ξ ≈ 23.4 nm, close to experimental measurements. Our studies suggest that to describe large-strain or hyperelastic properties, it is critical to include a co

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Dinc, Fatih, İlke Ercan, and Agata M. Brańczyk. "Exact Markovian and non-Markovian time dynamics in waveguide QED: collective interactions, bound states in continuum, superradiance and subradiance." Quantum 3 (December 9, 2019): 213. http://dx.doi.org/10.22331/q-2019-12-09-213.

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We develop a formalism for modelling exact time dynamics in waveguide quantum electrodynamics (QED) using the real-space approach. The formalism does not assume any specific configuration of emitters and allows the study of Markovian dynamics fully analytically and non-Markovian dynamics semi-analytically with a simple numerical integration step. We use the formalism to study subradiance, superradiance and bound states in continuum. We discuss new phenomena such as subdivision of collective decay rates into symmetric and anti-symmetric subsets and non-Markovian superradiance effects that can l

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CANCÈS, E., C. LE BRIS, B. MENNUCCI, and J. TOMASI. "INTEGRAL EQUATION METHODS FOR MOLECULAR SCALE CALCULATIONS IN THE LIQUID PHASE." Mathematical Models and Methods in Applied Sciences 09, no. 01 (1999): 35–44. http://dx.doi.org/10.1142/s021820259900004x.

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We report here a series of works1–5 devoted to the modelling of the liquid phase for quantum chemistry calculations. The question under consideration is the computation of the electrostatic interaction between charge densities in the presence of a continuum dielectric medium. It consists of solving an elliptic problem of the form - div (∊(x) ∇ V)=ρ where the field ∊(x) exhibits a discontinuity on a closed surface. We show how an enhanced use of integral equations methods has recently led to significant progress in this field: reduction of the computational cost in the standard cases, extension

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