Relevant bibliographies by topics / Quantum-Continuum Modeling

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic 'Quantum-Continuum Modeling'

Author: Grafiati
Published: 6 September 2023
Last updated: 31 July 2025

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Journal articles on the topic "Quantum-Continuum Modeling"

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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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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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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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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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Dissertations / Theses on the topic "Quantum-Continuum Modeling"

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Codony, David. "Mathematical and computational modeling of flexoelectricity at mesoscopic and atomistic scales." Doctoral thesis, Universitat Politècnica de Catalunya, 2021. http://hdl.handle.net/10803/671925.

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This PhD thesis focuses on the development of mathematical and computational models for flexoelectricity, a relatively new electromechanical coupling that is present in any dielectric at the micron and sub-micron scales. The work is framed in the context of both continuum and quantum mechanics, and explores the gap between these two disciplines. On the one hand, the focus is put on the mathematical modeling of the flexoelectric effect by means of continuum (electro-) mechanics, and the development of computational techniques required to numerically solve the associated boundary value proble
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Torsello, Mauro. "Structural and dynamic modeling of molecular systems at different length scales." Doctoral thesis, Università degli studi di Padova, 2016. http://hdl.handle.net/11577/3424405.

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The continuous growth of computing power, both in terms of hardware and software resources, has made the computational (in-silico) approach to complex scientific problems a very profitable tool, which provides useful information to support, interpret or in some cases even reproduce the experimental datum from first principles. Methods have become cheaper and faster in the last two decades, thanks also to the development of more efficient algorithms, able to extract in full the computational power contained in novel hardware solutions (e.g. parallel computing and GPUs-based hardware), and to pr
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Yewande, Emmanuel Oluwole. "Modelling and simulation of surface morphology driven by ion bombardment." Doctoral thesis, [S.l.] : [s.n.], 2006. http://webdoc.sub.gwdg.de/diss/2006/yewande.

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Shenoy, Bhamy Maithry. "Quantum-Continuum Modeling and Simulations of Semiconductor Nanostructures." Thesis, 2016. https://etd.iisc.ac.in/handle/2005/4380.

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This thesis proposes a multi-physics model to couple the electrical, mechanical, thermal and quantum mechanical interactions in semiconductor and their heterostructures. Governing differential equations and constitutive relations among the coupled fields are derived from the principles of irreversible thermodynamics. Variational principle is applied to solve the problem numerically using finite element method. Boundary and interface conditions are derived consistently. In the first part of the thesis, semiconductor-solid interfaces are considered with the example of III-N thin films. The con
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Books on the topic "Quantum-Continuum Modeling"

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Bellman Continuum Workshop (3rd 1988 Sophia-Antipolis, France). Modeling and control of systems in engineering, quantum mechanics, economics, and biosciences: Proceedings of the Bellman Continuum Workshop 1988, June 13-14, Sophia Antipolis, France. Edited by Blaquière Austin. Springer-Verlag, 1989.

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Modeling and Control of Systems in Engineering, Quantum Mechanics, Economics and Biosciences: Proceedings of the Bellmann Continuum Workshop 1988, June 13-14, Sophia Antipolis, France. Springer-Verlag Berlin and Heidelberg GmbH & Co. KG, 1989.

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Book chapters on the topic "Quantum-Continuum Modeling"

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Asuncion L. Magsino, Maria. "A Biosemiotic Modeling of the Body-“Self” Synechism." In Mind and Matter - Challenges and Opportunities in Cognitive Semiotics and Aesthetics [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.100037.

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As a counterargument to the Cartesian split that has impacted both speculative and practical fields of knowledge and culture, we propose Peirce’s doctrine of synechism to show the continuity in the semiotic activity that moves from the body as an Interpretant to the emergence of another Interpretant called the “self.” Biosemiotics, a nascent field of interdisciplinary research that tackles inquiries about signs, communication, and information involving living organisms is used as the framework in the discussion. The main question of whether a non-material “self” can emerge from a material body
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Conference papers on the topic "Quantum-Continuum Modeling"

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Friedman, Lawrence H. "Stochastic continuum modeling self-assembled epitaxial quantum dot formation." In NanoScience + Engineering, edited by Geoffrey B. Smith and Akhlesh Lakhtakia. SPIE, 2008. http://dx.doi.org/10.1117/12.795615.

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Oates, William S. "Correlations Between Quantum Mechanics and Continuum Mechanics for Ferroelectric Material Simulations." In ASME 2013 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/smasis2013-3184.

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Higher order effects in ferroelectric materials are investigated by integrating electron density calculations using quantum mechanics into a homogenized, nonlinear continuum modeling framework. Electrostatic stresses based on the Hellmann-Feynman theorem are used to identify connections with the higher order quadrupole density. These higher order relations are integrated into a nonlinear mechanics free energy function to simulate electromechanical coupling. A specific example is investigated by conducting density functional theory (DFT) calculations on barium titanate and fitting the results t
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Ji, Pengfei, Mengzhe He, Yiming Rong, Yuwen Zhang, and Yong Tang. "Multiscale Investigation of Thickness Dependent Melting Thresholds of Nickel Film Under Femtosecond Laser Heating." In ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-86947.

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A multiscale modeling that integrates electronic scale ab initio quantum mechanical calculation, atomic scale molecular dynamics simulation, and continuum scale two-temperature model description of the femtosecond laser processing of nickel film at different thicknesses is carried out in this paper. The electron thermophysical parameters (heat capacity, thermal conductivity, and electron-phonon coupling factor) are calculated from first principles modeling, which are further substituted into molecular dynamics and two-temperature model coupled energy equations of electrons and phonons. The mel
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Li, Guanchen, and Michael R. von Spakovsky. "Study of the Transient Behavior and Microstructure Degradation of a SOFC Cathode Using an Oxygen Reduction Model Based on Steepest-Entropy-Ascent Quantum Thermodynamics." In ASME 2015 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/imece2015-53726.

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Oxygen reduction in a solid oxide fuel cell (SOFC) cathode involves a non-equilibrium process of coupled mass and heat diffusion and electrochemical and chemical reactions. These phenomena occur at multiple temporal and spatial scales, from the mesoscopic to the atomistic level, making the modeling, especially in the transient regime, very difficult. Nonetheless, multi-scale models are needed to improve an understanding of oxygen reduction and guide fuel cell cathode design. Existing methods are typically phenomenological or empirical in nature so their application is limited to the continuum
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Liu, Wing Kam, and Ashfaq Adnan. "Multiscale Modeling and Simulation for Nanodiamond-Based Therapeutic Delivery." In ASME 2010 First Global Congress on NanoEngineering for Medicine and Biology. ASMEDC, 2010. http://dx.doi.org/10.1115/nemb2010-13273.

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It has been demonstrated from recent research that nanodiamond(ND)-enabled drug delivery as cancer therapeutics represents an important component of optimized device functionality. The goal of the current research is to develop a multiscale modeling technique to understand the fundamental mechanism of a ND-based cancer therapeutic drug delivery system. The major components of the proposed device include nanodiamonds (ND), parylene buffer layer and doxorubicin (DOX) drugs, where DOX loaded self-assembled nanodiamonds are packed inside parylene capsule. The efficient functioning of the device is
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Queiroz, Nayhara B. D. F., and M. S. Amaral. "EFEITOS DE MICRO-HIDRATAÇÃO EM PROPRIEDADES CONFORMACIONAIS E ESPECTROSCÓPICAS DO ANTIBIÓTICO MARBOFLOXACINO." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020177.

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Marbofloxacin (MRB) is a fluoroquinolone used as a veterinary antibiotic. Some analytical methods of optical absorption are used for their determination in pharmaceutical formulations. Thus, we decided to study the electronic absorption spectrum of MRB in the UV-Vis region. For this, we use the TD-DFT, COSMO methods - based on the solvation continuum model - and micro-hydration. The interactions of MRB in both water and vacuum were simulated using computational modeling techniques. Ab initio quantum calculations were used to optimize the geometry of the isolated molecule and in the optical tra
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Buehler, Markus J. "Defining Nascent Bone by the Molecular Nanomechanics of Mineralized Collagen Fibrils." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-12137.

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Here we focus on recent advances in understanding the deformation and fracture behavior of collagen, Nature’s most abundant protein material and the basis for many biological composites including bone, dentin or cornea. We show that it is due to the basis of the collagen structure that leads to its high strength and ability to sustain large deformation, as relevant to its physiological role in tissues such as bone and muscle. Experiment has shown that collagen isolated from different sources of tissues universally displays a design that consists of tropocollagen molecules with lengths of appro
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Medlar, Michael P., and Edward C. Hensel. "Validation of a Physics Based Three Phonon Scattering Algorithm Implemented in the Statistical Phonon Transport Model." In ASME 2020 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/imece2020-23307.

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Abstract Three phonon scattering is the primary mechanism by which phonon transport is impeded in insulating and semiconducting bulk materials. Accurate computational modeling of this scattering mechanism is required for high fidelity simulations of thermal transport across the ballistic (quantum mechanics) to Fourier (continuum mechanics) range of behavior. Traditional Monte Carlo simulations of phonon transport use a scaling factor such that each scattering event is considered representative of a large number of phonons, often on the order of 104 physical phonons per simulated event. The abi
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