Tesis sobre el tema "Energy functional"
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Yasuda, Koji. "Correlation energy functional in the density-matrix functional theory". American Physical Society, 2001. http://hdl.handle.net/2237/8742.
Texto completoOwens, Will. "Finite energy functional spaces on unbounded domains with a cut". Worcester, Mass. Worcester Polytechnic Institute, 2009. http://www.wpi.edu/Pubs/ETD/Available/etd-052409-201502/.
Texto completoDinte, Bradley Paul y n/a. "Novel Constraints in the Search for a Van Der Waals Energy Functional". Griffith University. School of Science, 2004. http://www4.gu.edu.au:8080/adt-root/public/adt-QGU20050825.154126.
Texto completoBoughey, Chess. "Electrodeposited functional nanowires for energy applications". Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/277679.
Texto completoSagaidak, Iryna. "Bi-functional materials combining energy storage and energy conversion from sunlight". Thesis, Amiens, 2019. http://www.theses.fr/2019AMIE0025.
Texto completoThe problem of intermittent nature of solar energy is often addressed by the traditional coupling of the PV and battery units. Our more fundamental approach targets the development of materials able to combine solar energy conversion and storage at the molecular level. The 5 nm anatase TiO2 nanocrystals were synthesized in our group affording a quantitative photorecharge reaction by a sole contribution of illumination. Here, we present a study of the evolution of the optoelectronic properties and dynamics of charge transfer in TiO2 electrode using in situ / in operando experiments performed during the battery functioning (UV-visible, Mott-Schottky, fluorescence spectroscopy). The increase of the bandgap value and the rise of absorbance are observed upon lithium insertion into TiO2. A negative shift of the conduction band indicates a more oxidizing potential of the photogenerated holes in Li0.6TiO2 compared to TiO2. By analysis of the recombination processes in TiO2 upon lithium insertion, we established a competition of the ultra-fast (ps range) processes of direct recombination and charge transfer towards Ti3+ in Li0.6TiO2, potentially limiting the yield of the photorecharge reaction. This study was extended to other insertion materials typically used in lithium-ion batteries (Li4Ti5O12, LiCoO2, LiFePO4, MoO3, etc.). The measured band edge positions, band gap, charge carrier type and concentration were gathered into a database, based on which the fundamental evaluation of the possibility of the light-induced photorecharge was conducted. The first results of the photoelectrochemical study of chosen materials are also discussed
Khorashad, Arash Sorouri. "Investigation of the exchange energy density functional". Thesis, Imperial College London, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.504765.
Texto completoYasuda, Koji. "Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory". American Physical Society, 2002. http://hdl.handle.net/2237/8743.
Texto completoChoi, Yeonsik. "Novel functional polymeric nanomaterials for energy harvesting applications". Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/282877.
Texto completoLee, J. M. "Functional microporous carbons for energy and environmental applications". Thesis, University of Liverpool, 2018. http://livrepository.liverpool.ac.uk/3022421/.
Texto completoYassin, Ali M. "Functional conjugated systems for energy conversion and storage". Angers, 2011. http://www.theses.fr/2011ANGE0080.
Texto completoThis work entitled « Functional Conjugated Systems for Energy Conversion and Storage » involves the design and synthesis of new classes of functional π-conjugated systems for photovoltaic conversion and the development of new microporous materials. After a general introduction to the structure and electronic properties of the major classes of conjugated systems and more particularly conjugated molecules used as donor material in organic solar cells (OSC), the second chapter describes the synthesis and study of a series of molecular donors obtained by grafting dicyanovinylene on three types of conjugated rigid blocks : carbazole, cyclopentadithiophene and dithienopyrrole (DTP). The evaluation of these systems in donor-acceptor bilayer heterojunction OSCs shows that the DTP leads to best results. A study of the evolution of the electronic properties, of a series of oligo-DTPs, with the chain length further confirms the interest of the donor block for low band gap conjugated systems. The next chapter deals with the synthesis of a series of conjugated molecules of donor-acceptor-donor (D-A-D) type, built around a core of isoindigo, and describes a first evaluation of their potential as donor materials in OSCs. The fourth chapter deals with the synthesis of a series of 3D molecules derived from the grafting of donor groupas on a quaterthiophene core with a quasi-tetrehedral geometry caused by steric effect, and examine the relationship between the structure of the molecules, the mobility of positive charges in these materials and their performance in OSCs. Finally the fift and last chapter describes the first steps towards the design and use of 3D conjugated molecules in order to develop new classes of electro-active materials by polymerization of microporous 3D molecular systems provided with reactive end groups
Sanchez-Friera, Paula. "Total energy calculations from self-energy models". Thesis, University of York, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.369299.
Texto completoSuba, Slaven L. "Molecular correlation energy, density functional and quantum field approaches". Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/nq30394.pdf.
Texto completoBao, Minxi. "Structural and functional integrity of energy-efficiency glazing units". Thesis, University of Birmingham, 2014. http://etheses.bham.ac.uk//id/eprint/5289/.
Texto completoÖsterlund, Viking. "High Energy Density Lithium-Sulfur Batteries obtained using Functional Binders". Thesis, Uppsala universitet, Strukturkemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-260131.
Texto completoNisar, Jawad. "Atomic Scale Design of Clean Energy Materials : Efficient Solar Energy Conversion and Gas Sensing". Doctoral thesis, Uppsala universitet, Materialteori, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-179372.
Texto completoAymard, François. "Nuclear Statistical Equilibrium for compact stars: modelling the nuclear energy functional". Caen, 2015. http://www.theses.fr/2015CAEN2019.
Texto completoThe core collapse supernova is one of the most powerful known phenomena in the universe. It results from the explosion of very massive stars after they have burnt all their fuel. The hot compact remnant, the so-called proto-neutron star, cools down to become an inert catalyzed neutron star. The dynamics and structure of compact stars, that is core collapse supernovae, proto-neutron stars and neutron stars, are still not fully understood and are currently under active research, in association with astrophysical observations and nuclear experiments. One of the key components for modelling compact stars concerns the Equation of State. The task of computing a complete realistic consistent Equation of State for all such stars is challenging because a wide range of densities, proton fractions and temperatures is spanned. This thesis deals with the icroscopic modelling of the structure and internal composition of baryonic matter with nucleonic degrees of freedom in compact stars, in order to obtain a realistic unified Equation of State. In particular, we are interesting in a formalism which can be applied both at sub-saturation and super-saturation densities, and which gives in the zero temperature limit results compatible with the microscopic Hartree-Fock-Bogoliubov theory with modern realistic effective in- teractions constrained on experimental nuclear data. For this purpose, we present, for sub-saturated matter, a Nuclear Statistical Equilibrium model which corresponds to a statistical superposition of finite configurations, the so-called Wigner-Seitz cells. Each cell contains a nucleus, or cluster, embedded in a homogeneous electron gas as well as a homogeneous neutron and proton gas. Within each cell, we investigate the different components of the nuclear energy of clusters in interaction with gases. The use of the nuclear mean-field theory for the description of both the clusters and the nucleon gas allows a theoretical consistency with the treatment at saturation and beyond. At densities above two-three times saturation, other degrees of freedom are expected to appear, which potentially lead to other consistency problems but this issue will not be treated in this thesis. The thesis is divided into three parts. In part I, we present the Nuclear Statistical Equilibrium model based on the grand canonical statistics and non-relativistic Skyrme interactions. Results at β-equilibrium are shown and the importance of the clusters distribution as well as a realistic treatment for the free energy model is discussed. Part II investigates the functional behavior of the baryonic energy in the Wigner-Seitz cell within the Extended-Thomas-Fermi approximation. In particular, both bulk and surface in-medium effects are studied, and their dependence on cluster size and asymmetry as well as gas densities and asymmetry is investigated. A preliminary result of in-medium surface effects is presented within some approximations in the case of β-equilibrated matter
Alexander, Jessica Anne. "High-Resolution Electron Energy-Loss Spectroscopy of Beam-Sensitive Functional Materials". The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1531309653616002.
Texto completoHalat, David Michael. "¹⁷O Solid-state NMR spectroscopy of functional oxides for energy conversion". Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/270723.
Texto completoBall, Iain Keith. "Functional pulmonary MRI using hyperpolarised 3He". Thesis, University of Nottingham, 2011. http://eprints.nottingham.ac.uk/12207/.
Texto completoDirlam, Philip Thomas. "The Preparation of Functional Surfaces". DigitalCommons@CalPoly, 2011. https://digitalcommons.calpoly.edu/theses/588.
Texto completoArmiento, Rickard. "The many-electron energy in density functional theory : from exchange-correlation functional design to applied electronic structure calculations". Doctoral thesis, Stockholm : AlbaNova Universitetscentrum, Skolan för Teknikvetenskap, Kungliga Tekniska högskolan, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-428.
Texto completoHsiao, Albert. "Comparative functional genomics of energy metabolism and insulin resistance in mammalian systems". Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2005. http://wwwlib.umi.com/cr/ucsd/fullcit?p3165076.
Texto completoTitle from p. 1 of PDF file (viewed October 21, 2005) Vita. Includes bibliographical references (p. 170-175 ). Available online via UMI ProQuest Digital Dissertations.
Sadoudi, Jérémy. "Constraints on the nuclear energy density functional and new possible analytical forms". Phd thesis, Université Paris Sud - Paris XI, 2011. http://tel.archives-ouvertes.fr/tel-00653740.
Texto completoÖdlund, Olin Ann. "Nutritional and functional effects of energy-dense food in the frail elderly /". Stockholm, 2004. http://diss.kib.ki.se/2004/91-7140-080-X/.
Texto completoFan, Liangdong. "Development and characterization of functional composite materials for advanced energy conversion technologies". Doctoral thesis, KTH, Kraft- och värmeteknologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-134111.
Texto completoQC 20131122
Sadoudi, Jeremy. "Constraints on the nuclear energy density functional and new possible analytical forms". Thesis, Paris 11, 2011. http://www.theses.fr/2011PA112151/document.
Texto completoThe theoretical tool of choice for the microscopic description of all medium- and heavy-mass nuclei is the Energy Density Functional (EDF) method. Such a method relies on the concept of spontaneous symmetry breaking and restoration. In that sense, it is intrinsically a two-step approach. However, the symmetry restoration procedure is only well-defined in the particular case where the energy functional derives from a pseudo-potential. Thereby and as it has been recently shown, existing parameterizations of the energy functional provides unphysical results. Such a problem as well as the lack of predictive power call for developing new families of functionals. The first part of the present work is devoted to a study of the symmetry restoration problem and to the identification of properties that could constrain the analytic form of energy functionals that do not derive from a pseudo-potential. The second part deals with the construction of an energy functional that derives from a pseudo potential. The difficulties of such work are (i) the identification of the minimal complexity of the pseudo-potential necessary to obtain an energy functional that is flexible enough to provide high-quality EDF parameterizations, (ii) the tedious analytical derivation of the functional and of the associated one-body fields, (iii) the implementation of the latter in existing codes, and (iv) the development of an efficient fitting procedure. Eventually, it seems possible to generate a parameterization that strictly derives from a pseudo-potential and that provides as good results as state-of-the-art (quasi) bilinear functionals
Chang, Vincent H. (Vincent Hua-Cheng). "Of energy and the economy : theory and evidence for their functional relationship". Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/38615.
Texto completoIncludes bibliographical references (p. 138-140).
This paper offers a set of explicit functional relationships that link energy and the economy. Despite the reliance on energy permeating the whole economy, no such complete relationships had been presented before. How related are energy and the economy? What role does energy play in the economic growth? Motivated to seek an explicit functional answer, I theorize the role of energy and then test it with economic models, using data for 16 OECD countries from 1980 to 2001. First, I find that energy is a cross-country representative good whose prices are equalized when converted to a reference currency. Thus, energy prices satisfy the purchasing power parity. For all but one country, the half life of the real energy exchange rate is less than a year and as low as six months, shorter than those derived by other real exchange rate measures. Second, considering energy a cross-time representative good, I obtain that a country's utility function is inversely proportional to both its income share of energy and its energy price. I also obtain an explicit, unified two-dimensional (cross countries and time) production function with energy and non-energy as the two inputs. Third, I conclude a cross-country parity relationship for income shares of energy, similar to that for energy prices.
(cont.) Further, I provide an intertemporal connection between the trajectory of the income share of energy and the productivity growth of the economy. Lastly, I demonstrate the tradeoffs between energy efficiency and economic wellbeing, with the energy price being the medium for the tradeoffs. One may apply the functional roles of energy offered in this paper to help frame the current global-scale issues that are energy relevant.
by Vincent H. Chang.
Ph.D.
Bakhtiari, Nejad Marjan. "Dynamics of Multi-functional Acoustic Holograms in Contactless Ultrasonic Energy Transfer Systems". Diss., Virginia Tech, 2020. http://hdl.handle.net/10919/102414.
Texto completoDoctor of Philosophy
This dissertation presents several techniques to enhance the wireless transfer of ultrasonic energy in which the sound wave is generated by an acoustic source or transmitter, transferred through an acoustic medium such as water or human tissue to a sensor or receiver. The receiver transducer then converts the vibrational energy into electricity and delivers to an electrical load in which the electrical power output from the system can be determined. The first enhancement technique presented in this dissertation is using a pre-designed and simple structured plate called an acoustic hologram in conjunction with a transmitter transducer to arbitrarily pattern and shape ultrasound fields at a particular distance from the hologram mounted on the transmitter. The desired wavefront such as single or multi-focal pressure fields or an arbitrary image such as a VT image pattern can simply be encoded in the thickness profile of this hologram plate by removing some of the hologram material based on the desired shape. When the sound wave from the transmitter passes this structured plate, it is locally delayed in proportion to the hologram thickness due to the different speed of sound in the hologram material compared to water. In this dissertation, various hologram types are designed numerically to implement in the ultrasonic power transfer (UPT) systems for powering receivers located at the predetermined focal points more significantly and finally, their functionality and performances are verified in several experiments. Current UPT systems suffer from significant acoustic losses through the transmission from a transmitter to an acoustic medium and then to a receiver due to the different acoustic impedance (defined as the product of density and sound speed) between the medium and transducers material, which reflects most of the incident pressure wave at the boundary layers. The second enhancement technology addressed in this dissertation is using intermediate materials, called acoustic impedance matching layers, bonded to the front side of the transmitter and receiver face to alleviate the acoustic impedance mismatch. Experiments are performed to identify the input acoustic pressure from a transmitter to a receiver. Using a two-layer matching structure, significant enhancements are observed in terms of the receiver's electrical power output. A design platform is also developed that can facilitate the construction of high-fidelity acoustically matched transducers, that is, the material layers' selection and determination of their thicknesses. Furthermore, this dissertation presents a numerical analysis for the dynamical motions of a microbubble exposed to a high-intensity focused ultrasound (HIFU) field, which entails the problem of several biomedical ultrasound applications such as microbubble-mediated ultrasound therapy or targeted drug delivery. Finally, an enhancement technique involving the design and use of acoustic holograms in microfluidic channels is addressed which opens the door of acoustic patterning in particle and cell sorting for medical ultrasound systems.
Tsutsui, Yuko. "EXPLORING FUNCTIONAL AND FOLDING ENERGY LANDSCAPES BY HYDROGEN-DEUTERIUM EXCHANGE MASS SPECTROMETRY". Case Western Reserve University School of Graduate Studies / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=case1196199391.
Texto completoReid, Angus Malcolm Andrew. "Functional assessment of peripheral mechanisms controlling energy homeostasis in the domestic chicken". Thesis, University of Edinburgh, 2018. http://hdl.handle.net/1842/31111.
Texto completoWeber, Jessica Eileen. "Functional Nanomaterials with an Electrochemistry-Based Approach to Sensing and Energy Applications". Scholar Commons, 2010. https://scholarcommons.usf.edu/etd/1804.
Texto completoOlsson, Tina. "Functional characterization of hexokinases in the moss Physcomitrella patens /". Uppsala : Dept. of Plant Biology and Forest Genetics, Swedish University of Agricultural Sciences, 2005. http://epsilon.slu.se/200578.pdf.
Texto completoGötz, Sebastian, Claas Wilke, Matthias Schmidt, Sebastian Cech y Uwe Aßmann. "Towards Energy Auto Tuning". Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2013. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-116966.
Texto completoWang, Baochang. "Electronic Structure and Optical Properties of Solar Energy Materials". Doctoral thesis, KTH, Flerskalig materialmodellering, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-145625.
Texto completoQC 20140603
Jafarzadeh, Shadi. "Functional composite coatings containing conducting polymers". Doctoral thesis, KTH, Yt- och korrosionsvetenskap, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-155132.
Texto completoQC 20141103
Götz, Sebastian, Claas Wilke, Matthias Schmidt, Sebastian Cech y Uwe Aßmann. "Towards Energy Auto Tuning". Technische Universität Dresden, 2010. https://tud.qucosa.de/id/qucosa%3A26982.
Texto completoPengmei, Yu. "Atomic layer deposition: From molecular chemistry to functional oxide coatings". Doctoral thesis, Universitat Autònoma de Barcelona, 2020. http://hdl.handle.net/10803/671289.
Texto completoLa síntesis de óxidos de metales de transición por depósito de capas atómicas (ALD) está contribuyendo al desarrollo de nanomateriales, estructuras y dispositivos que son difíciles de lograr mediante técnicas de depósito tradicionales y tienen características prometedoras para diversas áreas de aplicación como energía, electrónica y salud. Es importante desarrollar procesos de ALD más robustos para óxidos de metales de transición, ampliando la biblioteca de composiciones y facilitando su integración con otros materiales. El principal objetivo de esta tesis es contribuir al desarrollo de procesos de ALD para fabricar películas delgadas basades en óxidos de metales de transición y recubrimientos conformales, y arrojar luz sobre la reactividad entre los precursores metalorgánicos y la superficie del sustrato para guiar posibles aplicaciones. En particular, los esfuerzos se han centrado en los siguientes aspectos: 1. Explorar un nuevo precursor de cobalto (β -heteroarilalquenolato de cobalto) para depositar películas de Co3O4 por ALD. La introducción de ligandos heteroarilo y grupos CF3-, en comparación con los precursores comerciales, ofrece una mayor estabilidad del precursor y una manipulación segura en condiciones ambientales. Las condiciones de depósito de ALD se han investigado a fondo optimizando la duración del pulso del precursor, la temperatura de depósito y la dependencia del espesor de la película con el número de ciclos de ALD. Se muestra que esta química favorece la formación de películas delgadas de ALD Co3O4 y recubrimientos conformados cuando se combinan con ozono como oxidante. 2. Comparar la idoneidad de un precursor heterobimetálico de Gd-Fe versus fuentes metalorgánicas separadas de Gd y Fe para depositar películas delgadas de óxido ternario magnéticos de GdxFeyOz. El novedoso complejo heterobimetálico de Gd-Fe, que contiene una relación estequiométrica de 1Gd: 1Fe, facilita la estabilización epitaxial de películas delgadas de GdFeO3 en sustratos monocristalinos de SrTiO3 cuando se combina con ozono. Alternativamente, buscamos la oportunidad de sintetizar óxidos ternarios de GdxFeyOz utilizando precursores separados de Gd y Fe sintetizados a medida: un guanidinato de gadolinio y un cetoiminato de hierro coordinado con O, N. El comportamiento del cetoiminato de hierro se ha comparado con el ferroceno, disponible comercialmente. La reactividad de cada precursor se ha probado con agua y ozono como agentes oxidantes. Se muestra que la química del precursor afecta tanto a la composición como a la cristalinidad de las películas depositadas. Se han evaluado las propiedades magnéticas de los sistemas de óxido GdxFeyOz resultantes. 3. Investigar la influencia de los tratamientos con plasma (N2, H2O) en nanotubos de carbono (CNTs) en el posterior depósito de recubrimientos conformales de Fe2O3 por ALD. Se ha demostrado que la funcionalización de la superficie de los CNTs es esencial para obtener más sitios de anclaje para lograr la deseada homogeneidad del recubrimiento. El agente oxidante ozono también juega un papel clave. Se han llevado a cabo medidas electroquímicas en los nanocompuestos Fe2O3@CNTs para correlacionar la funcionalización de la superficie y la calidad de la capa de ALD Fe2O3 con el rendimiento electroquímico. Esto abre nuevas oportunidades para la fabricación de ánodos más eficientes para supercondensadores.
The synthesis of transition metal oxides by atomic layer deposition (ALD) is contributing to the development of nanomaterials, structures and devices that are difficult to achieve by traditional deposition techniques and hold promising characteristics for various application areas such as energy, electronics and health. Research on developing more robust ALD processes for transition metal oxides, expanding the library of compositions and facilitating their integration with other materials are thus of great relevance. The main objective of this thesis is to contribute to the development of ALD processes of transition metal oxide-based thin films and conformal coatings, and to shed light on the relevant reactivity between the metalorganic precursors and substrate surfaces to guide potential applications. In particular, the efforts have been focused on the following aspects: 1. Explore a novel cobalt precursor (β-heteroarylalkenolate Cobalt) to deposit ALD Co3O4 films. The introduction of heteroaryl moieties and CF3- groups, compared to commercial precursors, offers higher precursor stability and safe handling at ambient conditions. ALD deposition conditions have been thoroughly investigated by optimizing precursor pulse length, deposition temperature and film thickness dependence on the number of ALD cycles. It is shown that this chemistry favors the formation of ALD Co3O4 thin films and conformal coatings when combined with ozone as oxidant. 2. Compare the suitability of a heterobimetallic Gd-Fe precursor versus separate metalorganic sources of Gd and Fe to deposit magnetic GdxFeyOz ternary oxide thin films. The novel heterobimetallic single-source Gd-Fe complex which contains 1Gd:1Fe stoichiometric ratio, facilitates the epitaxial stabilization of GdFeO3 thin films on SrTiO3 single crystal substrates when combined with ozone. Alternatively, we seek the opportunity to synthesize GdxFeyOz ternary oxides from separate Gd and Fe precursors, with different precursor chemistries, via the supercycle approach. For that, it has been explored the use of two tailor-made precursors: a fully N-coordinated gadolinium guanidinate and a mixed O,N- coordinated iron ketoiminate. The behavior of the iron ketoiminate has been compared to the commercially available ferrocene. The reactivity of each precursor has been tested with water and ozone as co-reactants. It is shown that the precursor chemistry affects both the composition and crystallinity of the deposited films. Magnetic properties of the resultant GdxFeyOz oxide systems have been evaluated. 3. Investigate the influence of plasma treatments (N2, H2O) for carbon nanotubes (CNTs) on the subsequent deposition of conformal Fe2O3 coatings by ALD. It has been demonstrated that surface functionalization of the CNTs is essential to obtain more anchoring sites for achieving desirable coating homogeneity and that the ozone co-reactant plays a key role on it as well. Electrochemical measurements on the Fe2O3@CNTs nanocomposites have been carried out to correlate surface functionalization and ALD Fe2O3 layer quality with the electrochemical performance. This opens new opportunities for the fabrication of more efficient anodes for supercapacitors.
Wessel, Paige. "Accuracy of Commercial Fitness Trackers During High-Intensity Functional Training". TopSCHOLAR®, 2016. http://digitalcommons.wku.edu/theses/1634.
Texto completoKoivisto, Michael William. "Study of a non-interacting, nonuniform electron gas in two dimensions". Thesis, Kingston, Ont. : [s.n.], 2007. http://hdl.handle.net/1974/905.
Texto completoRatković, Ivan. "On the design of power- and energy-efficient functional units for vector processors". Doctoral thesis, Universitat Politècnica de Catalunya, 2016. http://hdl.handle.net/10803/404615.
Texto completoHussain, Tanveer. "Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics". Doctoral thesis, Uppsala universitet, Institutionen för fysik och astronomi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-206938.
Texto completoKazemi, Parimah. "A Constructive Method for Finding Critical Point of the Ginzburg-Landau Energy Functional". Thesis, University of North Texas, 2008. https://digital.library.unt.edu/ark:/67531/metadc9075/.
Texto completoKazemi, Parimah Neuberger J. W. "A constructive method for finding critical point of the Ginzburg-Landau energy functional". [Denton, Tex.] : University of North Texas, 2008. http://digital.library.unt.edu/permalink/meta-dc-9075.
Texto completoKhong, Siong-Hee. "Functional heterointerfaces via electromodulation spectroscopy". Thesis, University of Cambridge, 2010. https://www.repository.cam.ac.uk/handle/1810/226748.
Texto completoOlaoye, Olufemi Opeyemi. "Density functional calculation of simple molecules". Thesis, Stellenbosch : Stellenbosch University, 2012. http://hdl.handle.net/10019.1/20345.
Texto completoAFRIKAANSE OPSOMMING: Berekeninge met Density Functional Theory (DFT) is ’n nuttige tegniek om die dinamika van molekules op potensiële energievlakke te verstaan. Beginnende met ’n prototipe molekuul formaldimien, wat die kern vorm van die groter fotochromiese molekuul dithizonatophenyl kwik (DPM), word die modellering van die molekuul meer ingewikkeld tot laasgenoemde bestudeer kan word asook sy fotochromiese afgeleides wat vervanging van elektronryk en elektronarm radikale by orto, meta en para posisies van die phenyl ringe insluit. DFT berekeninge word met spektra van Absorpsiespektroskopie met UV en sigbare lig asook tyd opgeloste spektra, verkry dmv femtosekondespektroskopie, vergelyk. In pol^ere aprotiese, pol^ere protiese en nie-pol^ere oplosmiddels, isomeriseer die molekuul om die C=N dubbelbinding. Daar kan tussen die twee isomere onderskei word deur dat die een in oplossing in sy grondtoestand blou en die ander een oranje voorkom. Die isomerisering is’n fotogeinduseerde proses. Die optimering van die molekul^ere struktuur, absorpsiespektra, oplosmiddel-afhanklikheid, en potensiële energievlak metings van die molekuul word bestudeer. Die sterk/swak wisselwerking wat in pol^ere protiese/aprotiese oplosmiddels verskyn word geopenbaar deur die hoe/lae absorpsie van die sekond^ere bande van die molekules. Daar is gevind dat die absorpsiespektra van DPM bathochromies in oplosmiddels met hoë diëlektriese konstantes is. Vir die potensiële energievlak berekeninge van die grondtoestand word rigiede en ontspanne metodes gebruik waar laasgenoemde met gebroke simmetrie berekeninge verkry word. Van alle metodes wat vir berekeninge gebruik was, gee die B3LYP/CEP-31G metode die beste benadering aan eksperimentele data. Alle berekeninge word gedoen met twee bekende sagteware pakkette; Amsterdam Density Functional (ADF) en Gaussian, wat op twee verskillende DFT metodes gebaseer is.
ENGLISH ABSTRACT: Density functional theory is a useful computational tool in the understanding of molecular dynamics on potential energy surfaces. Starting with a prototype molecule formaldimine, the photochromic molecule dithizonatophenylmercury II (DPM) and a set of its photochromic derivatives, (involving substitutions of electron donating and electron withdrawing substituents at ortho, meta and para positions of the dithizonato phenyl rings), are studied through density functional calculation in comparison with steady state absorption spectra obtained from UV-Visible and femto second spectroscopy experiments. In polar aprotic, polar protic and non-polar solvents these molecules isomerise around C=N double bond chromophore, from orange electronic ground states to blue electronic ground states upon photo-excitation. We investigate the structural optimisations, the absorption spectra, the solvent dependence and the potential energy surface (PES) of these molecules. The strong (weak) interactions exhibited by the polar protic (aprotic) solvents used are revealed through high (low) absorbance in the secondary bands of these molecules. The absorption spectra of DPM are found to be bathochromic in solvents with high dielectric constants. For the ground state PES calculation we make use of rigid and relaxed methods, and the latter is obtained through broken symmetry calculation. Of all the methods used in calculation, B3LYP/CEP-31G method gives the best approximation to the experimental data. All calculations are done using the two renown software, Amsterdam Density Functional (ADF) and Gaussian, availing their different density functional methods.
Yilmaz, Ozturk Isik Ekin. "The Application And Evaluation Of Functional Link Net Techniques In Forecasting Electricity Demand". Master's thesis, METU, 2008. http://etd.lib.metu.edu.tr/upload/12610230/index.pdf.
Texto completoCao, Jie. "Assessment of density functional methods for computing structures and energies of organic and bioorganic molecules". Thesis, University of St Andrews, 2011. http://hdl.handle.net/10023/2589.
Texto completoDaniel, Quentin. "Water oxidation : From Molecular Systems to Functional Devices". Doctoral thesis, KTH, Organisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-207813.
Texto completoQC 20170529
LIMA, Luís Gabriel Nunes Ferreira. "Understanding the energy Behavior of concurrent haskell programs". Universidade Federal de Pernambuco, 2016. https://repositorio.ufpe.br/handle/123456789/18706.
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Energy-efficiency has concerned hardware and low-level software designers for years. However, the rapid proliferation of battery-powered mobile devices combined with the growing worldwide movement towards sustainability have caused developers and researchers to study the energy impact of application software in execution. Recent work has studied the effect that factors such as code obfuscation, object-oriented refactorings, and data types have on energy efficiency. In this work, we attempt to shed light on the energy behavior of concurrent programs written in a purely functional language, Haskell. We conducted an empirical study to assess the performance and energy behavior of three different thread management approaches and three primitives for concurrency control using nine different benchmarks with an experimental space exploration of more than 400 configurations. In this study, we found out that small changes can make a big difference in terms of energy consumption. For instance, in one of our benchmarks, under a specific configuration, choosing one concurrency control primitive (MVar) over another (TMVar) can yield 60% energy savings. Also, the relationship between energy consumption and performance is not always clear. We found scenarios where the configuration with the best performance also exhibited the worst energy consumption. To support developers in better understanding this complex relationship, we have extended two existing performance analysis tools also to collect and present data about energy consumption. In addition, based on the results of our empirical study, we provide a list of guidelines for developers with good practices for writing energy-efficient code in this environment.
Há anos eficiência energética é uma preocupação para designers de hardware e software baixonível. Entretanto, a rápida proliferação de dispositivos móveis alimentados por bateria combinado com o crescente movimento global em busca de sustentabilidade tem motivado desenvolvedores e pesquisadores a estudar o impacto energético de softwares de aplicação em execução. Trabalhos recentes tem estudado o efeito que fatores como obsfucação de código, refatorações em linguagem orientadas à objetos e tipos de dados tem em eficiência energética. Este trabalho tenta lançar luz sobre o comportamento energético de programas concorrentes escritos em uma linguagem puramente funcional, Haskell. Nós conduzimos um estudo empírico para avaliar o desempenho e o comportamento energético de três diferentes abordagens para gerenciamento de threads e três primitivas para controle de concorrência usando nove diferentes benchmarks com um espaço de exploração experimental de mais de 400 configurações. Neste estudo, descobrimos que pequenas mudanças podem fazer uma grande diferença em termos de consumo de energia. Por exemplo, em um dos benchmarks, sob uma configuração específica, escolher uma primitiva de controle de concorrência (MVar) ao invés de outra (TMVar) pode acarretar em uma economia de 60% em consumo de energia. Percebemos também que nem sempre a relação entre consumo de energia e desempenho é clara. Em alguns cenários analisados, a configuração com melhor desempenho também apresentou o pior consumo de energia. Para ajudar desenvolvedores a entender melhor essa complexa relação, nós estendemos duas ferramentas de análise de desempenho existentes para coletar e apresentar dados sobre consumo de energia. Adicionalmente, baseado nos resultados do nosso estudo empírico, listamos um conjunto de recomendações para desenvolvedores com boas práticas de como escrever código energeticamente eficiente nesse ambiente.
Jain, Anubhav Ph D. Massachusetts Institute of Technology. "The Materials genome : rapid materials screening for renewable energy using high-throughput density functional theory". Thesis, Massachusetts Institute of Technology, 2011. http://hdl.handle.net/1721.1/69789.
Texto completoCataloged from PDF version of thesis.
Includes bibliographical references (p. 204-211).
This thesis relates to the emerging field of high-throughput density functional theory (DFT) computation for materials design and optimization. Although highthroughput DFT is a promising new method for materials discovery, its practical implementation can be difficult. This thesis describes in detail a software infrastructure used to perform over 80,000 DFT computations. Accurately calculating total energies of diverse chemistries is an ongoing effort in the electronic structure community. We describe a method of mixing total energy calculations from different energy functionals (e.g., GGA and GGA+U) so that highthroughput calculations can be more accurately applied over a wide chemical space. Having described methods to perform accurate and rapid DFT calculations, we move next to applications. A first application relates to finding sorbents for Hg gas removal for Integrated Gas Combined Cycle (IGCC) power plants. We demonstrate that rapid computations of amalgamation and oxidation energies can identify the most promising metal sorbents from a candidate list. In the future, more extensive candidate lists might be tested. A second application relates to the design and understanding of Li ion battery cathodes. We compute some properties of about 15,000 virtual cathode materials to identify a new cathode chemistry, Li₉V₃(P₂O₇)₃(PO₄)₂ . This mixed diphosphate-phosphate material was recently synthesized by both our research group and by an outside group. We perform an in-depth computational study of Li₉V₃(P₂O₇)₃(PO₄)₂ and suggest Mo doping as an avenue for its improvement. A major concern for Li ion battery cathodes is safety with respect to 02 release. By examining our large data set of computations on cathode materials, we show that i) safety roughly decreases with increasing voltage and ii) for a given redox couple, polyanion groups reduce safety. These results suggest important limitations for researchers designing high-voltage cathodes. Finally, this thesis describes the beginnings of a highly collaborative 'Materials Genome' web resource to share our calculated results with the general materials community. Through the Materials Genome, we expect that the work presented in this thesis will not only contribute to the applications discussed herein, but help make high-throughput computations accessible to the broader materials community.
by Anubhav Jain.
Ph.D.