Dissertations / Theses on the topic 'Free energy'
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Papchenko, O. "Free energy." Thesis, Сумський державний університет, 2013. http://essuir.sumdu.edu.ua/handle/123456789/33782.
Full textCave-Ayland, Christopher. "Quantum free energy techniques." Thesis, University of Southampton, 2014. https://eprints.soton.ac.uk/375028/.
Full textEssex, Jonathan Wynne. "Free-energy calculations in molecular biology." Thesis, University of Oxford, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314884.
Full textYildirim, Ismail. "Surface Free Energy Characterization of Powders." Diss., Virginia Tech, 2001. http://hdl.handle.net/10919/27525.
Full textPh. D.
Ignace, Richard. "Long-Wavelength, Free–Free Spectral Energy Distributions from Porous Stellar Winds." Digital Commons @ East Tennessee State University, 2016. https://dc.etsu.edu/etsu-works/2685.
Full textMcGinnis, Roger D. "Free Electron Laser development for directed energy." Thesis, Monterey, Calif. : Springfield, Va. : Naval Postgraduate School ; Available from National Technical Information Service, 2000. http://handle.dtic.mil/100.2/ADA387898.
Full textDissertation advisor, Colson, William B. "December 2000." Includes bibliographical references (p. 131-133). Also available in print.
Liu, Yang, and 刘洋. "Free energy simulations of important biochemical processes." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2013. http://hdl.handle.net/10722/196036.
Full textpublished_or_final_version
Chemistry
Doctoral
Doctor of Philosophy
Tyka, Michael. "Absolute free energy calculations for biomolecular systems." Thesis, University of Bristol, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439666.
Full textSchopf, Patrick. "Development and application of free energy methods." Thesis, University of Southampton, 2013. https://eprints.soton.ac.uk/366938/.
Full textRogers, David M. "Using Bayes' theorem for free energy calculations." Cincinnati, Ohio : University of Cincinnati, 2009. http://rave.ohiolink.edu/etdc/view.cgi?acc_num=ucin1251832030.
Full textAdvisor: Thomas L. Beck. Title from electronic thesis title page (viewed Jan. 21, 2010). Keywords: Bayes; probability; statistical mechanics; free energy. Includes abstract. Includes bibliographical references.
Shi, Yuanyuan. "Materials and molecules for pollution free clean energy." Doctoral thesis, Universitat Rovira i Virgili, 2018. http://hdl.handle.net/10803/664725.
Full textLa combustión de los combustibles fósiles ha causado problemas medioambientales y energéticos a nivel mundial, lo que influye en la salud y las actividades humanas. Con la motivación de contribuir para resolver estos problemas, hemos realizado una serie de investigaciones para explorar materiales y moléculas para la generación de energía libre de contaminación, como es la energía solar convertida en hidrógeno que propone esta tesis. Hemos analizado estadísticamente las partículas contaminantes en el aire, partículas de PM2.5, las cuales indican que los agregados de hollín ricos en carbono muestran una adhesividad y agregación muy altas. Más del 50% de las partículas PM2.5 interactúan fuertemente con el sustrato a través de una capa muy delgada (<10 nm) de trazas oscura la cual es muy estable incluso bajo estrés mecánico y está compuesta de metales alcalinos, hidrógeno y grupos CH. Después del estudio sobre partículas contaminantes en el aire, nos hemos centrado en el estudio de dispositivos de división de agua mediante radiación solar para explorar la generación de hidrógeno a gran escala. En esta tesis, nos hemos centrado principalmente en la investigación de materiales y moléculas para divisores de moléculas de agua fotoelectroquímicos (PEC) y fotovoltaico-electrolíticos (PV-EC). Nuestros resultados muestran que en los dispositivos PEC, pueden depositarse en la superficie de los foto-ánodos de silicio películas delgadas metálicas de cobre y níquel, pudiendo formar CuO y NiOX respectivamente. Ambos materiales actúan como catalizadores muy activos para la reacción de oxidación de agua y a la vez como una capa protectora de la corrosión para superficie de silicio. Por otro lado, los dispositivos PV-EC, para los que se usó un ánodo basado en moléculas catalizadoras de Rutenio, se ha integrado con células solares de unión triple comerciales. Estos dispositivos han logrado una eficiencia máxima de conversión energía solar-hidrógeno del 21,2% a pH neutro y justo por debajo de la iluminación solar sin ninguna polarización externa. Estos resultados allanan el camino para la generación de hidrógeno por conversión solar a gran escala.
The combustion of the fossil fuels has caused the global environment and energy problems, which influences human health and activities. With the motivation to make our contributions to solving these problems, we have performed a series of investigations to explore materials and molecules for pollution free clean energy, which is solar energy converted hydrogen in this thesis. We have statistically analyzed the airborne pollutant particles, PM2.5 particles, which indicates that the carbon-rich fluffy soot aggregates always show very high adhesiveness and aggregation. And more than 50% PM2.5 particles strongly interact with the substrate through a ultra-thin (< 10 nm) dark trace layer, which is very stable even under mechanical stress and it is consisted of alkali metals, hydrogen and CH groups. After the study about airborne pollutant particles, we have moved to the study of solar-driven water splitting devices for exploring the large-scale generation of hydrogen. In this thesis, we have mainly focused on the investigation of the materials and molecules for photoelectrochemical (PEC) and photovoltaic-electrolysis (PV-EC) water splitting devices. Our results show that in the PEC water splitting devices, copper and nickel metallic thin films can be deposited on the surface of silicon photoanodes, which can form CuO and NiOX respectively and then serve as very active catalysts for water oxidation reaction and a protecting layer for silicon surface from corrosion. And in PV-EC water splitting devices, the ruthenium molecular catalysts based anode has been used for the electrolyzer, which has been integrated with commercially available triple junction solar cells. This integrated PV-EC device achieves the highest solar-to-hydrogen efficiency of 21.2 % at neutral pH and just under solar illumination without any external bias. These results pave the way for the generation of large-scale solar converted hydrogen.
Acharya, Arjun R. "Free energy differences : representations, estimators, and sampling strategies." Thesis, University of Edinburgh, 2004. http://hdl.handle.net/1842/602.
Full textShaw, Katherine E. "Testing QM/MM Methods Using Free Energy Simulations." Thesis, University of Bristol, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.525442.
Full textChudyk, Ewa Iwona. "Calculating free energy profiles for enzyme catalysed reactions." Thesis, University of Bristol, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.633252.
Full textMartin, Garcia Ignacio. "Sludge free and energy neutral treatment of sewage." Thesis, Cranfield University, 2010. http://dspace.lib.cranfield.ac.uk/handle/1826/6530.
Full textHedkvist, Olle. "Finding the Free Energy Proles of Protein Transitions." Thesis, KTH, Teoretisk fysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-174847.
Full textWestacott, Robin E. "Direct free energy calculations applied to clathrate hydrates." Thesis, University of Reading, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.283787.
Full textReinhardt, Martin [Verfasser]. "Variational Approaches to Free Energy Calculations / Martin Reinhardt." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2021. http://d-nb.info/1225556139/34.
Full textVasileiadis, Manolis. "Calculation of the free energy of crystalline solids." Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/12638.
Full textBridgwater, Sally. "Accurate free energy methods for model organic solids." Thesis, University of Warwick, 2014. http://wrap.warwick.ac.uk/66466/.
Full textStrümpfer, Johan. "Computing free energy hypersurfaces for anisotropic intermolecular associations." Master's thesis, University of Cape Town, 2009. http://hdl.handle.net/11427/6290.
Full textIncludes bibliographical references.
Adaptive reaction coordinate force biaisng methods have been previously used for calculating the free energy of conformation and chemical reactions amongst others. Here a generalized method is described that is able to produce free energies in multiple dimension, descriptively named the free energies from adaptive reaction coordinate forces (FEARCF) method. To illustrate it a multidemensional intermolecular orientational free energy surface is calculated, and it is demonstrated how to invesrigate complex systems such as protein conformation and liquids.
Othmer, Jonathan Andrew Pierce Niles A. Pierce Niles A. "Algorithms for mapping nucleic acid free energy landscapes /." Diss., Pasadena, Calif. : Caltech, 2009. http://resolver.caltech.edu/CaltechETD:etd-12312008-153810.
Full textSetiadi, Jeffry. "Free Energy Molecular Dynamics Simulations of Glutamate Transporters." Thesis, The University of Sydney, 2019. http://hdl.handle.net/2123/20932.
Full textMinh, David. "Free energy reconstruction from irreversible single-molecule pulling experiments." Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2007. http://wwwlib.umi.com/cr/ucsd/fullcit?p3258785.
Full textTitle from first page of PDF file (viewed June 8, 2007). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (p. 69-72).
King, Paul M. "Application of free energy perturbation calculations to molecular biophysics." Thesis, University of Oxford, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.257951.
Full textHandel, Richard James. "Calculating ice–water interfacial free energy by molecular simulation." Thesis, University of Leicester, 2009. http://hdl.handle.net/2381/8634.
Full textMichel, Julien. "The use of free energy simulations as scoring functions." Thesis, University of Southampton, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.494715.
Full textAldeghi, Matteo. "Free energy calculations in drug design : application to bromodomains." Thesis, University of Oxford, 2016. https://ora.ox.ac.uk/objects/uuid:d36a729c-4385-408d-9a21-92dfa339cf3c.
Full textAmon, Lynn. "Methods for calculating the free energy of atomic clusters /." Thesis, Connect to this title online; UW restricted, 2000. http://hdl.handle.net/1773/8595.
Full textOliveira, Ederlon Ribeiro de. "Maintenance Energy Requirements of Free Ranging Goats and Sheep." DigitalCommons@USU, 1987. https://digitalcommons.usu.edu/etd/4555.
Full textMaiani, Andrea. "Minimum Free Energy Paths of Vortices Nucleation in Superconductors." Thesis, KTH, Fysik, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-263049.
Full textRamadugu, Sai Kumar. "Carbohydrate-protein interactions: structure, dynamics and free energy calculations." Diss., University of Iowa, 2013. https://ir.uiowa.edu/etd/1731.
Full textTaylor, Zoe Rebecca. "Improving the efficiency of computation of free energy differences." Thesis, Curtin University, 2011. http://hdl.handle.net/20.500.11937/2424.
Full textDhavale, V. M. "Low-platinum and platinum-free electrocatalysts for energy applications." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2015. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/1994.
Full textRocklin, Gabriel Jacob. "Predicting charged protein-ligand binding affinities using free energy calculations." Thesis, University of California, San Francisco, 2013. http://pqdtopen.proquest.com/#viewpdf?dispub=3587895.
Full textPredicting protein-ligand binding free energy from physical principles is a grand challenge in biophysics, with particular importance for drug discovery. Free energy calculations compute binding affinities by using classical mechanics to model the protein and ligand at atomic resolution, and using statistical mechanics to analyze simulations of these models. The binding affinities computed from these simulations are fully rigorous and thermodynamically correct for the model (with adequate sampling), and will agree with experimentally measured binding affinities if the model is accurate. Because free energy calculations capture the full statistical complexity of binding for flexible molecules at ambient temperature, they offer the greatest potential for quantitative accuracy of any physical method for predicting binding.
Here, I (& coauthors) present several studies relating to using free energy calculations to predict protein-ligand binding affinities for charged compounds. First, we introduce the Separated Topologies method, an approach for using free energy calculations to predict relative binding affinities of unrelated ligands. This method is useful for studying charged compounds because charged compounds are very difficult to study using absolute binding calculations, increasing the importance of relative binding calculations. Second, we use free energy calculations to predict absolute binding affinities for charged molecules to a simplified protein binding site, which is specially designed for studying charged interactions. These predictions are compared to new experimental affinity measurements and new high-resolution structures of the protein-ligand complexes. We find that all affinities are predicted to be too strong, and that this error is directly correlated with the polarity of each ligand. By uniformly weakening the strength of electrostatic interactions, we are more successful at predicting binding affinity. Third, we design and validate an analytical correction scheme to correct binding free energy calculations of ions for artifacts caused by the periodic boundary conditions employed in simulations. Fourth, we examine the sensitivity of binding affinities from free energy calculations to the force field parameters used in the simulations. This provides insight into the strength of electrostatic interactions in protein simulations, complementing our previous work comparing simulation results to experiments. Finally, we discuss potential future directions of this work.
Smith, Graham. "The measurement of free energy by Monte Carlo computer simulation." Thesis, University of Edinburgh, 1996. http://hdl.handle.net/1842/6466.
Full textPeterson, Robert E. "Shielding requirements for an energy-recovery LINAC Free Electron Laser." Monterey, California. Naval Postgraduate School, 2011. http://hdl.handle.net/10945/10671.
Full textWoods, Christopher J. "The development of free energy methods for protein-ligand complexes." Thesis, University of Southampton, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.396741.
Full textRebane, Aleksander. "Exploring Free Energy Landscapes of SNARE Assembly Using Optical Tweezers." Thesis, Yale University, 2018. http://pqdtopen.proquest.com/#viewpdf?dispub=10957335.
Full textScientists have long sought to understand the working principles of protein machinery. A decisive step towards this goal has been the development of the Gibbs free energy landscape of protein folding. However, measurement of energy landscapes has remained challenging, particularly when folding occurs over one or more intermediates. An important example is soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) complex assembly, in which the energetics and kinetics of multiple assembly steps are coupled to distinct stages of vesicle maturation and membrane fusion in synaptic exocytosis. As a result, a quantitative test of this fundamental biophysical mechanism remains outstanding. In recent years it has become possible to measure energy landscapes of proteins in the presence of force using a single-molecule manipulation technique called optical tweezers (OT). However, derivation of energy landscapes in the absence of force from OT data has remained difficult. Here, we present a comprehensive OT data analysis method that uses information from high-resolution protein structures to derive a simplified energy landscape of protein folding at zero force by model fitting of the experimental measurements. We apply our method to derive the energetics, kinetics, and intermediate conformations of SNARE assembly for the wild-type complex and a number of mutants with known phenotypes. We characterize how the steps in SNARE assembly function in the respective stages of synaptic exocytosis and provide quantitative verification of the coupling mechanism. Finally, we investigate the mechanism by which two SNARE mutations cause severe neurological disease. In sum, our work provides a complete methodology to measure energy landscapes to reveal the underlying mechanisms of protein function.
Morozov, Alexandre V. "Free energy functions in protein structural stability and folding kinetics /." Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/9690.
Full textSuzuki, Yohichi. "Free energy landscape of dipolar system : statistical and dynamical analysis." 京都大学 (Kyoto University), 2008. http://hdl.handle.net/2433/136910.
Full textMossa, Alessandro. "Analytic Properties of the Free Energy: the Tricritical Ising Model." Doctoral thesis, SISSA, 2004. http://hdl.handle.net/20.500.11767/3983.
Full textDalla, Sega Marco <1990>. "Molecular Dynamics Simulations and Free Energy Calculations of HemQ Proteins." Master's Degree Thesis, Università Ca' Foscari Venezia, 2016. http://hdl.handle.net/10579/8964.
Full textRanganathan, Anirudh. "Protein – Ligand Binding: Estimation of Binding Free Energies." Thesis, KTH, Skolan för kemivetenskap (CHE), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-147527.
Full textWhite, E. "Respiration chamber-free measurement of oxygen consumption in sheep." Thesis, University of Reading, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372674.
Full textKomo, Adelaide. "Towards clean energy options : a study of energy use patterns in Zamdela (Sasolburg, Free State Province)." Diss., University of Pretoria, 2013. http://hdl.handle.net/2263/79262.
Full textDissertation (MSSc)--University of Pretoria, 2013.
Antropology and Archaelogy Community Development
MSSc
Unrestricted
Williams, Robert E. "Naval electric weapons : the electromagnetic railgun and free electron laser /." Thesis, Monterey, Calif. : Springfield, Va. : Naval Postgraduate School ; Available from National Technical Information Service, 2004. http://library.nps.navy.mil/uhtbin/hyperion/04Jun%5FWilliams.pdf.
Full textCritchley, Andrew Duncan James. "Structure of free radicals." Thesis, University of Newcastle Upon Tyne, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.327188.
Full textMartínez, Monge Álvaro. "Free energy and information-content measurements in thermodynamic and molecular ensembles." Doctoral thesis, Universitat de Barcelona, 2019. http://hdl.handle.net/10803/667026.
Full textEn esta tesis hemos abordado cuestiones fundamentales de la física estadística. En particular, hemos estudiado el problema de la equivalencia entre colectivos estadísticos, la conversión de energía a información y el estudio de las energías específicas de unión de iones metálicos a sustratos de RNA. Esta tesis doctoral se ha llevado a cabo empleando dos de los instrumentos de molécula individual más conocidos, las pinzas ópticas y las pinzas magnéticas. Ambas son técnicas que permiten la aplicación controlada de fuerzas mecánicas a los extremos de una molécula individual. El poder aplicar fuerzas a sistemas moleculares permite llevar a cabo una profunda caracterización de las propiedades físicas de los llamados sistemas pequeños. Las dimensiones de estos sistemas abarcan desde unos pocos nanómetros —una millonésima parte del metro— hasta varios cientos de nanómetros. Además, los sistemas pequeños están lejos del llamado límite termodinámico y están dominados por las fluctuaciones térmicas del entorno. Por lo tanto, debido a estas peculiaridades, el estudio de sistemas pequeños mediante los instrumentos de molécula individual permite impulsar y extender los horizontes de la física de no equilibrio.
Gravoille, Pauline. "CASE STUDY OF ACTIVE FREE COOLING WITH THERMAL ENERGY STORAGE TECHNOLOGY." Thesis, KTH, Kraft- och värmeteknologi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-77778.
Full textBest Master Thesis Award, granted by French Academic Institute
Cold Thermal Energy Storage