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Relevant bibliographies by topics / Energetics - Theoretical Study

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Academic literature on the topic 'Energetics - Theoretical Study'

Author: Grafiati

Published: 7 September 2023

Last updated: 31 July 2025

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Journal articles on the topic "Energetics - Theoretical Study"

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SHOUCRI, Rachad M. "Theoretical Study Related to Left Ventricular Energetics." Japanese Heart Journal 34, no. 4 (1993): 403–17. http://dx.doi.org/10.1536/ihj.34.403.

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Fengyou, Hao, Zhao Yongfang, Jing Xiaogong, Li Xinying, and Liu Fengli. "Theoretical study on structures and energetics of Ge2P2." Journal of Molecular Structure: THEOCHEM 764, no. 1-3 (2006): 47–52. http://dx.doi.org/10.1016/j.theochem.2006.02.002.

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Sohn, Woon Yong, Tae Wu Kim, and Jae Shin Lee. "Structure and Energetics of C60O: A Theoretical Study." Journal of Physical Chemistry A 114, no. 4 (2010): 1939–43. http://dx.doi.org/10.1021/jp9093386.

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Takeuchi, Jo, and Kyozaburo Takeda. "Theoretical Study on Proton Transfer and Energetics in Ammonium Nitrate (NH4NO3)n Cluster System." International Journal of Applied Physics and Mathematics 4, no. 1 (2014): 5–8. http://dx.doi.org/10.7763/ijapm.2014.v4.245.

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Assadi, M. Hussein N., and Dorian A. H. Hanaor. "Theoretical study on copper's energetics and magnetism in TiO2 polymorphs." Journal of Applied Physics 113, no. 23 (2013): 233913. http://dx.doi.org/10.1063/1.4811539.

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Deakyne, C. A., D. M. Knuth, M. Meot-Ner, C. M. Breneman, and J. F. Liebman. "Experimental and theoretical study of the energetics of trialkylsulfonium ions." Journal of Molecular Structure 485-486 (August 1999): 33–41. http://dx.doi.org/10.1016/s0022-2860(99)00040-x.

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Alamanova, Denitsa, Valeri G. Grigoryan, and Michael Springborg. "Theoretical Study of the Structure and Energetics of Silver Clusters." Journal of Physical Chemistry C 111, no. 34 (2007): 12577–87. http://dx.doi.org/10.1021/jp0717342.

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Galland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera, and Lester Andrews. "Theoretical study of structures, energetics and vibrational properties of BC2H5 species." Chemical Physics 255, no. 2-3 (2000): 205–15. http://dx.doi.org/10.1016/s0301-0104(00)00091-4.

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Lintuluoto, M. "Theoretical study on the structure and energetics of alkali halide clusters." Journal of Molecular Structure: THEOCHEM 540, no. 1-3 (2001): 177–92. http://dx.doi.org/10.1016/s0166-1280(00)00741-7.

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Galland, Nicolas, Yacine Hannachi, Dominick V. Lanzisera, and Lester Andrews. "Theoretical study of structures, energetics and vibrational properties of BC2H3 species." Chemical Physics 230, no. 2-3 (1998): 143–51. http://dx.doi.org/10.1016/s0301-0104(98)00050-0.

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Dissertations / Theses on the topic "Energetics - Theoretical Study"

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Gonzalez, Ines M. "THEORETICAL STUDY OF THE STRUCTURES AND ENERGETICS OF AROMATIC CLUSTERS: DEVELOPMENT OF RELIABLE AND PRACTICAL THEORETICAL MODELS FOR INTERMOLECULAR POTENTIALS." University of Akron / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=akron1164652307.

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Agapito, Filipe Miguel Peres 1981. "Theoretical study of the reactivity and energetics of organic radicals." Doctoral thesis, 2010. http://hdl.handle.net/10451/1835.

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Tese de doutoramento, Química (Química Física), 2010, Universidade de Lisboa, Faculdade de Ciências<br>Os radicais orgânicos são espécies importantes em quase todos os domínios daquímica e bioquímica. Contudo, apesar da sua existência ter sido documentadahá mais de uma centena de anos, uma fracção significativa da energéticadestas espécies é ainda desconhecida. Uma propriedade termoquímica crucialno estudo de um radical é a entalpia associada à quebra da ligação (BDE)que dá origem a esse radical. Estas BDEs podem ser obtidas experimentalmenteatravés de calorimetria fotoacústica (PAC). A químic

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"Theoretical study of the structures, energetics and reactions of some chemical systems." 2005. http://library.cuhk.edu.hk/record=b5892564.

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Lam Chow Shing.<br>Thesis (M.Phil.)--Chinese University of Hong Kong, 2005.<br>Includes bibliographical references.<br>Abstracts in English and Chinese.<br>Thesis Examination Committee --- p.i<br>Abstract --- p.ii<br>Acknowledgements --- p.iv<br>Table of Contents --- p.v<br>List of Tables --- p.vii<br>List of Figures --- p.viii<br>Chapter Chapter 1 --- Introduction --- p.1<br>Chapter 1.1 --- The Gaussian-3 Method --- p.1<br>Chapter 1.2 --- The G3 Method with Reduced MΦller- Plesset Order and Basis Set --- p.2<br>Chapter 1.3 --- Density Functional Theory (DFT) --- p.3<br>Chapter 1.4 -

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Mandal, Debasish. "THEORETICAL STUDY OF ENERGETICS AND KINETICS FOR THE REACTIONS OF ENVIRONMENTAL AND TOXICOLOGICAL INTEREST." Thesis, 2019. http://hdl.handle.net/10821/8321.

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This Ph. D thesis presents computational energetics and kinetics investigations of problems related to environmental and toxicological processes. Ab initio & density functional theory has been used to gain insight into the origin and nature of such reactions. The softwareutilized are Gaussians 03 & 09 & GAMESS for molecular orbital calculations, MOLTRAN for thermodynamics property calculation, NBO 3.1 for natural bond orbital analysis, AIM 2000 & XAIM for topological analysis and CHRMRTAE & TheRate for kinetics calculation. A number of visualization software e.g. GaussView, Chemcraft, MacMolPL

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Sen, Kaushik. "COMPUTATIONAL STUDY OF MECHANISM AND ENERGETICS OF CHEMICAL PROCESSES INVOLVED IN MATERIAL INDUSTRY." Thesis, 2019. http://hdl.handle.net/10821/8307.

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The thesis provides insight into electronic structure, complex reaction mechanism, kinetics, and thermochemistry of molecules and processes having industrial interest employing high-level theoretical methods.An introduction to the thesis, containing five chapters, is given in the first chapter to provide an idea about the industrial chemistry. The second chapter briefly describes the computational chemistry and provides a review of theoretical methods. The remaining chapters of the thesis are based on the research papers published in reputed international journals. The original papers have bee

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Al-Khodaier, Mohannad. "Energetic Molecules as Future Octane Boosters: Theoretical and Experimental Study." Diss., 2018. http://hdl.handle.net/10754/630113.

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The utilization of energetic strained molecules may be one way to mitigate carbon emissions or better and more economical fuel blends. To investigate candidate molecules, limonene and dicyclopentadiene, both theoretical and experimental procedures were implemented here. Computational quantum chemistry methods were employed to determine the thermodynamic properties and kinetic parameters for the hydrogen-abstraction reactions of limonene by a hydrogen atom. Geometry optimization and energy calculation was conducted for all stable species and transition states using Gaussian 09. The rate cons

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Cheng, Sou-Ro, and 鄭淑銣. "Theoretical computational study of decomposition mechanisms for highly energetic molecule GZT and its derivatives." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/36202085451423269875.

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博士<br>國防大學理工學院<br>國防科學研究所<br>101<br>In this thesis, theoretical calculations of decomposition mechanisms and thermodynamic properties for the highly energetic bis(guanidinium) 5,5'-azotetrazolate (GZT) ; and the geometry optimization of the bis(aminoguanidinium) 5,5'-azotetrazolate (AGZT) of GZT derivatives, were investigated. Base on the calculation results of ionic type decomposition patterns, GZT was initially cracked into two guanidinium cations (G+) and a 5,5'–azotetrazolate anion (ZT2-). Three routes－the elimination of a hydronium ion (H+), the elimination of a hydrogen radical (H•), and

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Books on the topic "Energetics - Theoretical Study"

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Yang, Jingduan, and Daniel A. Monti. Clinical Acupuncture and Ancient Chinese Medicine. Oxford University Press, 2017. http://dx.doi.org/10.1093/med/9780190210052.001.0001.

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Clinical Acupuncture and Ancient Chinese Medicine provides health care professionals interested in learning or practicing acupuncture the essential theoretical foundation of Chinese medicine on which an effective acupuncture therapy must be based. It describes in detail the human energetic anatomy, physiology, pathophysiology, and etiology for both mental and physical functions of children, men, women, and the elderly. It offers a step-by-step algorithm for diagnosing physical or mental ailments with diagnostic techniques and formulation processes and treating them with effective strategies, p

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Book chapters on the topic "Energetics - Theoretical Study"

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Futamura, Ryusuke, Miguel Jorge, and José R. B. Gomes. "Structures and energetics of organosilanes in the gaseous phase: a computational study." In Highlights in Theoretical Chemistry. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-41272-1_19.

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Puzzarini, Cristina, and Alberto Gambi. "A theoretical study on CH2N2 isomers: structure and energetics." In Vincenzo Barone. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-34462-6_5.

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Reames, Donald V. "Element Abundances and FIP: SEPs, Corona, and Solar Wind." In Solar Energetic Particles. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-66402-2_8.

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AbstractWe have used abundance measurements to identify the sources and the physical processes of acceleration and transport of SEPs. Here we study energetic particles themselves as samples of the solar corona that is their origin, distinguishing the corona from the photosphere and the SEPs from the solar wind. Theoretically, differences in the first ionization potential “FIP effect” may distinguish closed- and open-field regions at the base of the corona, which may also distinguish SEPs from the solar wind. There is not a single coronal FIP effect, but two patterns, maybe three. Are there var

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San-Fabián, E., A. Pérez-Guardiola, M. Moral, A. J. Pérez-Jiménez, and J. C. Sancho-García. "Theoretical Study of Strained Carbon-based Nanobelts: Structural, Energetic, Electronic, and Magnetic Properties of [n]Cyclacenes." In Advanced Magnetic and Optical Materials. John Wiley & Sons, Inc., 2016. http://dx.doi.org/10.1002/9781119241966.ch6.

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Tossell, John A., and David J. Vaughan. "Application of Quantum-Mechanical Methods to Simple Inorganic “Molecules” of Relevance to Mineralogy, and to Oxide Minerals." In Theoretical Geochemistry. Oxford University Press, 1992. http://dx.doi.org/10.1093/oso/9780195044034.003.0006.

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As noted in the introduction to this text, much can be learned through the application of both quantum-mechanical calculations and experimental techniques to simple molecules that contain bonds of the type found in the important groups of minerals. One reason for this approach is that calculations at a higher level of quantum-mechanical rigor can be applied to such simple systems. This approach will be illustrated with reference to the SiO, SiO2, Si2O2, Si3O3, and SiF4 molecules. Attention will then be turned to the major oxide minerals MgO, Al2O3, and SiO2 and the binary transition-metal oxid

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Tossell, John A., and David J. Vaughan. "The Future." In Theoretical Geochemistry. Oxford University Press, 1992. http://dx.doi.org/10.1093/oso/9780195044034.003.0011.

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In this final chapter, an attempt is made to provide an overview of the capabilities of quantum-mechanical methods at the present time, and to highlight the needs for future development and possible future applications of these methods, particularly in areas related to mineral structures, energetics, and spectroscopy. There is also a brief account of some new areas of application, specific directions for future research, and possible developments in the perception and use of quantum-mechanical approaches. The book ends with an epilog on the overall role of “theoretical geochemistry” in the ear

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Scheiner, Steve. "The Nature of the Hydrogen Bond, from a Theoretical Perspective." In Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering. The Royal Society of Chemistry, 2017. http://dx.doi.org/10.1039/bk9781782621737-00410.

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The original concept of the H-bond has undergone a good deal of generalization over the years to include a wide range of proton donor atoms and electron-donor sources. The means by which theoreticians study and understand the fundamental aspects of H-bonds are discussed, including various techniques that focus upon energetics, electrostatic potentials, charge transfer, electron density patterns, and spectroscopic features. In order to provide concrete examples of these methods, the chapter focuses on H-bonds in which C serves as proton-donor atom, a type of interaction which was not hitherto c

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Grossman, J. C., w. A. Lester, and S. G. Louie. "Quantum Monte Carlo density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from 0(3 P) + cyclopentadiene." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00130.

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Abstract One of the myriad reactions of interest in the combustion of motor fuels is the addition of an oxygen atom in the 3 P state to cyclopentadiene. The generally accepted mechanism for the reaction begins with addition of the atom to a double bond, and formation of one or the other of two triplet diradicals depending on the point of addition. These can both undergo intersystem crossing to form singlet diradicals which pass through different transition states to the product, 2- or 3-cyclopentenone. In this study possible reaction pathways were investigated using a variety of electronic str

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Balny, Claude. "Transient Enzyme Kinetics at High Pressure." In High Pressure Effects in Molecular Biophysics and Enzymology. Oxford University Press, 1996. http://dx.doi.org/10.1093/oso/9780195097221.003.0017.

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In a detailed study of an enzyme reaction pathway, a measured composite rate constant, for example, kcat, can be interpreted in ways that lead to ambiguous conclusions. Two conditions must be met to solve this problem: (1) an elementary rate constant must be measured, and (2) a maximum number of physical-chemical parameters must be used to perturb the system under study. To gain access to elementary rate constants, cryobaroenzymology and/or transient methods, such as stopped-flow and flow-quench kinetics, can be used. Both perturbation and kinetics measurements performed under either high pres

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Bujalowski, Wlodzimierz, and Maria J. Jezewska. "Quantitative determination of equilibrium binding isotherms for multiple ligand-macromolecule interactions using spectroscopic methods." In Spectrophotometry and Spectrofluorimetry. Oxford University Press, 2000. http://dx.doi.org/10.1093/oso/9780199638130.003.0009.

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Thermodynamic studies provide information that is necessary in order to understand the forces that drive the formation of ligand-macromolecule complexes. Knowledge of the energetics of these interactions is also indispensable for characterization of functionally important structural changes that occur within the studied complexes. Quantitative examination of the equilibrium interactions are designed to provide the answers to the questions: What is the stoichiometry of the formed complexes? How strong or how specific are the interactions? Are there any cooperative interactions among the binding

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Conference papers on the topic "Energetics - Theoretical Study"

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Hough, Jessandra, Ryan S. McGinnis, and N. C. Perkins. "Benchmarking the Accuracy of Inertial Measurement Units for Estimating Kinetic Energy." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-63303.

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The energetics of human motion has been intensely studied using experimental and theoretical methods. Knowing the kinetic energy of the human body, and its decomposition into the kinetic energies of the major body segments, has tremendous value in applications ranging from physical therapy, athlete training, soldier performance, worker health and safety, among other uses. Significant challenges thwart our ability to measure segmental kinetic energy in real (non-laboratory) environments such as in the home or workplace, or on the playing/training field. The aim of this research is to address th

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Hagemann, Thomas, Hardwig Blumenthal, Christian Kraft, and Hubert Schwarze. "A Study on Energetic and Hydraulic Interaction of Combined Journal and Thrust Bearings." In ASME Turbo Expo 2015: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/gt2015-43460.

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A theoretical algorithm for the analysis of bidirectional interaction of combined journal and thrust bearings is presented. While many theoretical and experimental investigations on the operating behavior of single journal and thrust bearings can be found only few results for combined bearings are available. However, combined bearings interact by exchanging lubricant and heat which can affect significant changes of boundary conditions compared to a single bearing application. Therefore, a novel procedure is developed to combine two separate codes for journal and thrust bearings in order to ite

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Rodriguez, Adrian, and Alan Bowling. "Study of the Stick-Slip Transition of Newton’s Cradle With Friction." In ASME 2013 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/detc2013-12420.

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This work uses a new discrete approach to analyze the stick-slip transition of Newton’s cradle with frictional contact. The consideration of friction here leads to a simultaneous, multiple point, indeterminate collision. This work strictly adheres to the assumptions of rigid body modeling in conjunction with the notion that the configuration of the system are constant in the short time span of the collision, which enforces a kinematic relationship between the impact points. The post-impact velocities are determined by using the work-energy relationship of a collision and an energetic coefficie

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MANNING, THELMA G., HENRY GRAU, MICHAEL FAIR, NATHAN PEABODY, EUGENE ROZUMOV, and VIRAL PANCHAL. "LOW TEMPERATURE SENSITIVITY ROCKET PROPELLANT." In 32ND INTERNATIONAL SYMPOSIUM ON BALLISTICS. Destech Publications, Inc., 2022. http://dx.doi.org/10.12783/ballistics22/36091.

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The purpose of this effort is to develop propellants with reduced oxygen balance and low molecular weight. This is to achieve increased performance results as well as low temperature and pressure sensitivity characteristics. Theoretical estimates of heat formation for these molecules were made and propellant performances were calculated. In these materials, as the oxygen balance was decreased, a lower temperature sensitivity could be achieved as well as a higher specific impulse and an increase in the drop height. The propellant should have a high but steady burn rate that exhibits low-pressur

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Coverdale, C. A., C. B. Darrow, B. A. Hammel, et al. "Observation of Forward Raman Scattering and Energetic Electrons in High Intensity, Sub-Picosecond Laser, Underdense Plasma Interaction Experiments." In High Resolution Fourier Transform Spectroscopy. Optica Publishing Group, 1994. http://dx.doi.org/10.1364/hrfts.1994.pd4.

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Many theoretical and computer simulation results have been published recently involving the interaction of short pulse, high intensity lasers with underdense plasmas.1-4 This is a new regime in which to study laser-plasma interactions since the length of the laser pulse is shorter than the Rayleigh range of the laser and the length of the plasma (cτL< LR, Lp). Developments in laser technology over the last several years have made the experimental investigation of this regime possible. In this paper, we describe the first experimental observation of forward stimulated Raman scattering and en

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Yilanci, Ahmet, Ibrahim Dincer, and Harun Kemal Ozturk. "Determination of Some Thermodynamic Parameters for a Hybrid Solar-Hydrogen System." In ASME 2008 2nd International Conference on Energy Sustainability collocated with the Heat Transfer, Fluids Engineering, and 3rd Energy Nanotechnology Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/es2008-54342.

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In this paper, we undertake a study to investigate the performance of a hybrid photovoltaic-hydrogen system through energy and exergy efficiencies, improvement potential. This will help identify the irreversibilities (exergy destructions) for performance improvement purposes. Energetic and exergetic renewability ratios are also introduced for grid dependent hybrid energy systems. A case study is presented to highlight the importance of the thermodynamic parameters and show them using some actual and theoretical data. Three different energy demand options from photovoltaic panels to the consume

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Schobeiri, M. T., K. Read, and J. Lewalle. "Effect of Unsteady Wake Passing Frequency on Boundary Layer Transition, Experimental Investigation and Wavelet Analysis." In ASME 1995 International Gas Turbine and Aeroengine Congress and Exposition. American Society of Mechanical Engineers, 1995. http://dx.doi.org/10.1115/95-gt-437.

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Detailed experimental and theoretical investigations were carried out to study the effect of unsteady wake passing frequency on the boundary layer transition along the concave surface of a curved plate under a zero longitudinal pressure gradient Periodic unsteady flow with different passing frequencies is generated utilizing an unsteady flow research facility with a rotating cascade of rods positioned upstream of the curved plate. Extensive unsteady boundary layer measurements are carried out. The data are analyzed using conventional and wavelet-based methods. Local time scales are defined as

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Lorente, Sylvie. "Design of a Latent Thermal Energy Storage System From Constructal Approach." In ASME 2017 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/imece2017-70594.

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This work presents a theoretical and numerical analysis of thermal energy storage obtained from Phase Change Materials. We start with a study of the early stages of natural convection in the liquid, followed by an analysis of the entire duration of the melting process. Both are based on scale analysis. The numerical simulations cover the entire process, and validate all the features predicted by theory. Next we apply the methodology to the design of an efficient storage system made of a tank filled with a Phase Change Material like paraffin wax. A hot fluid circulates through pipes located wit

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Gater, Brittany, and Javid Bayandor. "Power Regeneration of a Bioinspired Electromechanical Propulsive Fin." In ASME 2017 Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/fedsm2017-69559.

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Bioinspired swimming methods have become highly attractive due to the potential for low environmental impact and high efficiency. However, although the efficiency has been quantified for select robotic and theoretical models, this paper explores more directly how requisite power consumption of an undulatory fin is affected by desired swimming speed. It further introduces and quantifies a method for recovering energy from the flow. First, CFD was used to simulate a cross-section of a fish fin with a wave number of 1.2 and a linearly increasing amplitude envelope. Flow speed and fin wave frequen

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Chen, F., Q. Chen, and Z. Liu. "EFFECT OF TEMPERATURE, CONTENT OF PLASTICIZER AND NITROGEN CONTENT OF NITROCELLULOSE ON THE IMPACT SENSITIVITY OF GUN PROPELLANTS." In 34th International Symposium on Ballistics. Destech Publications, Inc., 2025. https://doi.org/10.12783/ballistics25/37131.

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The development of modern gun weapons requires high energy, low sensitivity and wide temperature range gun propellants. In order to improve the formulation of gun propellant, the effects of initial temperature of gun propellants, content of energetic plasticizers and nitrogen content of nitrocellulose on the impact sensitivity of gun propellants was evaluated comprehensively. The results indicate that with the increase of initial temperature, the impact sensitivity of gun propellants increased. When the temperature rises to 80°C, in 25 parallel tests of two gun propellants, the explosion proba

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Reports on the topic "Energetics - Theoretical Study"

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Xu, Chunhui. Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches. Office of Scientific and Technical Information (OSTI), 1991. http://dx.doi.org/10.2172/5073116.

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