Thèses sur le sujet « Molecular Energy - Dynamical Correlation »
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Martins, Marcio Marques. « Influência de parâmetros moleculares em funções de correlação temporal na dinâmica de solvatação mecânica ». reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2004. http://hdl.handle.net/10183/6896.
Texte intégralIn the present work, we describe our results concerning our molecular dynamics investigation of the mechanical solvation dynamics within the linear response regime in model systems composed by liquid argon with a monoatomic or diatomic solute. The effect of molecular parameters (size, polarizability) and density has been elucidated for various solvation models. Time Correlation Functions for the solvation energy were calculated and separated into n-body (n = 2; 3) contributions distinguishing repulsive and attractive interactions in both liquid systems. In addition, we computed second time derivatives of these functions in order to describe translational, rotational, and roto-translational portions in the solutions containing the diatomics. We found that collective time correlation functions are well described by binary correlations at low liquid densities and, at high densities, ternary correlations become more important producing faster decaying collective time correlation functions due to partial cancellation effects. The repulsive and attractive time correlation functions exhibit a dynamic behavior that is independent on the solvation model due to linear scaling factors that only affect the absolute amplitudes of these functions. In general, the systems involving a rotational degree of freedom furnish smaller correlation times for the collective solvation dynamics, but stronger correlated two-body and three-body terms. Finally, this study shows that the solvation dynamics for the solution containing the diatomics relaxes predominatly by binary translational mechanisms when solvation models involving changes only in the polarizability parameter are considered. Binary attractive rotational mechanism become important in models with changes in the bond length.
Park, Chanbum. « Structure, dynamics and phase behavior of concentrated electrolytes for applications in energy storage devices ». Doctoral thesis, Humboldt-Universität zu Berlin, 2021. http://dx.doi.org/10.18452/22389.
Texte intégralElectrolytes can be found in numerous applications in daily life as well as in scientific research. The increases in demand for energy-storage systems, such as fuel cells, supercapacitors and batteries in which liquid electrolyte properties are critical for optimal function, draw critical attention to the physical and chemical properties of electrolytes. Those energy-storage devices contain intermediate or highly concentrated electrolytes where established theories, like the Debye-Hückel (DH) theory, are not applicable. Despite the efforts to describe the physical properties of intermediate or highly concentrated electrolytes, theoretical atomistic-level studies are still lacking. This thesis is devoted to critically investigate the transport/structural properties and a phase behavior of concentrated liquid electrolytes and their application in energy-storage devices, using statistical mechanics and atomistic molecular dynamics (MD) simulations. Firstly, we investigate the structure-property relationship in concentrated electrolyte solutions in next-generation lithium-sulfur (Li/S) batteries. Secondly, phase separation may exist if the physio-chemical properties of liquid mixtures are very different. Recently, the coexistence phase of two aqueous solutions of different salts at high concentrations was found, called aqueous biphasic systems. We explore a wide range of compositions at room temperature for highly concentrated aqueous electrolytes solutions that consist of LiCl and LiTFSI. Lastly, charge screening is a fundamental phenomenon that governs the structure of liquid electrolytes in the bulk and at interfaces. From the DH theory, the screening length is expected to be extremely small in highly concentrated electrolytes. Yet, recent experiments show unexpectedly high screening lengths in those. This intriguing phenomenon has prompted a new set of theoretical works. We investigate the screening lengths for various electrolytes from low to high concentrations.
Voloshina, Elena, Denis Usvyat, Martin Schütz, Yuriy Dedkov et Beate Paulus. « On the physisorption of water on graphene : a CCSD(T) study ». Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-138776.
Texte intégralDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich
Voloshina, Elena, Denis Usvyat, Martin Schütz, Yuriy Dedkov et Beate Paulus. « On the physisorption of water on graphene : a CCSD(T) study ». Royal Society of Chemistry, 2011. https://tud.qucosa.de/id/qucosa%3A27779.
Texte intégralDieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
Suba, 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.
Texte intégralHagy, Matthew Canby. « Dynamical simulation of structured colloidal particles ». Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50328.
Texte intégralPounds, Andrew J. « A generalized discrete dynamical search method for locating minimum energy molecular geometries ». Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27144.
Texte intégralGordon, Sean Dennis Steven. « Two and three vector correlations in the rotationally inelastic scattering of state-selected NO(X) ». Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:ec0f133b-b2ef-482c-b90c-59fc313c8baa.
Texte intégralLott, Geoffrey Adam 1980. « Probing local conformation and dynamics of molecular complexes using phase-selective fluorescence correlation and coherence spectroscopy ». Thesis, University of Oregon, 2010. http://hdl.handle.net/1794/10914.
Texte intégralWhen two or more fluorescent chromophores are closely spaced in a macromolecular complex, dipolar coupling leads to delocalization of the excited states, forming excitons. The relative transition frequencies and magnitudes are sensitive to conformation, which can then be studied with optical spectroscopy. Non-invasive fluorescence spectroscopy techniques are useful tools for the study of dilute concentrations of such naturally fluorescent or fluorescently labeled biological systems. This dissertation presents two phase-selective fluorescence spectroscopy techniques for the study of dynamical processes in bio-molecular systems across a wide range of timescales. Polarization-modulated Fourier imaging correlation spectroscopy (PM-FICS) is a novel phase-selective fluorescence spectroscopy for simultaneous study of translational and conformational dynamics. We utilize modulated polarization and intensity gratings with phase-sensitive signal collection to monitor the collective fluctuations of an ensemble of fluorescent molecules. The translational and conformational dynamics can be separated and analyzed separately to generate 2D spectral densities and joint probability distributions. We present results of PM-FICS experiments on DsRed, a fluorescent protein complex. Detailed information on thermally driven dipole-coupled optical switching pathways is found, for which we propose a conformation transition mechanism. 2D phase-modulation electronic coherence spectroscopy is a third-order nonlinear spectroscopy that uses collinear pulse geometry and acousto-optic phase modulation to isolate rephasing and nonrephasing contributions to the collected fluorescence signal. We generate 2D spectra, from which we are able to determine relative dipole orientations, and therefore structural conformation, in addition to detailed coupling information. We present results of experiments on magnesium tetraphenylporphyrin dimers in lipid vesicle bilayers. The 2D spectra show clearly resolved diagonal and off-diagonal features, evidence of exciton behavior. The amplitudes of the distinct spectral features change on a femtosecond timescale, revealing information on time-dependent energy transfer dynamics. This dissertation includes co-authored and previously published material.
Committee in charge: Hailin Wang, Chairperson, Physics; Andrew Marcus, Advisor, Chemistry; Stephen Gregory, Member, Physics; Michael Raymer, Member, Physics; Marina Guenza, Outside Member, Chemistry
Somasundaram, Theepaharan. « Simulation studies of molecular transport across the liquid-gas interface ». Thesis, Queen's University Belfast, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314223.
Texte intégralRuscher, Céline. « The Voronoi liquid : a new model to probe the glass transition ». Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAE027/document.
Texte intégralUnderstanding the origin of the important slowing down of the dynamics near glass transition is still one of the remaining fundamental problems of condensed matter physics. During this work we introduced a brand-new model of liquids named Voronoi liquid, whose interactions are directly related to the geometrical properties of Voronoi tessellations. For these class of liquids interactions are intrinsically manybody and act in such a way that the liquid is always under tension but remains stable. The aim of this work is to use a binary mixture of the Voronoi liquid to see to what extend these exotic interactions may affect the classical scenario of glass transition. Throughout this work we characterize theoretically and by mean of numerical simulation the bidisperse Voronoi liquid. Comparisons with well-known Lennard-Jones glass formers are systematically performed
Rousset, Mathias. « Méthodes de "Population Monte-Carlo'' en temps continu est physique numérique ». Toulouse 3, 2006. http://www.theses.fr/2006TOU30251.
Texte intégralIn this dissertation, we focus on stochastic numerical methods of Population Monte-Carlo type, in the continuous time setting. These PMC methods resort to the sequential computation of averages of weighted Markovian paths. The practical implementation rely then on the time evolution of the empirical distribution of a system of N interacting walkers. We prove the long time convergence (towards Schrödinger groundstates) of the variance and bias of this method with the expected 1/N rate. Next, we consider the problem of sequential sampling of a continuous flow of Boltzmann measures. For this purpose, starting with any Markovian dynamics, we associate a second dynamics in reversed time whose law (weighted by a computable Feynman-Kac path average) gives out the original dynamics as well as the target Boltzmann measure. Finally, we generalize the latter problem to the case where the dynamics is caused by evolving rigid constraints on the positions of the process. We compute exactly the associated weights, which resorts to the local curvature of the manifold defined by the constraints
Taylor, James. « Objective Approaches to Single-Molecule Time Series Analysis ». Thesis, 2012. http://hdl.handle.net/1911/71695.
Texte intégralGhosh, Amit. « Structure-Function Correlations In Aminoacyl tRNA Synthetases Through The Dynamics Of Structure Network ». Thesis, 2008. https://etd.iisc.ac.in/handle/2005/822.
Texte intégralGhosh, Amit. « Structure-Function Correlations In Aminoacyl tRNA Synthetases Through The Dynamics Of Structure Network ». Thesis, 2008. http://hdl.handle.net/2005/822.
Texte intégralAnanthavel, S. P. « Investigations Of Electron States Of Molecular Complexes By UV Photoelectron And Electron Energy Loss Spectroscopies And Ab-initio MO Calculations ». Thesis, 1996. https://etd.iisc.ac.in/handle/2005/1945.
Texte intégralAnanthavel, S. P. « Investigations Of Electron States Of Molecular Complexes By UV Photoelectron And Electron Energy Loss Spectroscopies And Ab-initio MO Calculations ». Thesis, 1996. http://etd.iisc.ernet.in/handle/2005/1945.
Texte intégralBhowmick, Somnath. « Phonons And Thermal Transport In Nanostructures ». Thesis, 2005. https://etd.iisc.ac.in/handle/2005/1427.
Texte intégralBhowmick, Somnath. « Phonons And Thermal Transport In Nanostructures ». Thesis, 2005. http://etd.iisc.ernet.in/handle/2005/1427.
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