Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 530 for “"potential energy"”.
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Machine Learning Coupled Potential Energy Surfaces
Recent advancements in machine learning (ML) for potential energy surfaces (PESs) have yielded promising results, with much of the focus on isolated ground-state surfaces. Extending machine learning to coupled excited state surfaces introduces significant challenges, however, particularly in …
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Potential energy transport across isobaric surfaces
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Meteorology, 1960.
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Potential Energy Surface around the Tropylium Ion.
… (2d) levels. This work will show areas of the potential energy surface around the highly symmetric tropylium ion to give a glance of possible mechanisms for its formation and decomposition. Our results have confirmed some of the mechanisms reported in the literature, and in addition new areas …
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Potential energy gradient on a perforated plate
Thesis: B.S., Massachusetts Institute of Technology, Department of Chemical Engineering, 1960
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Potential energy savings on the MIT campus
… of Cambridge embarked on initiatives to reduce energy consumption and Greenhouse Gas emissions in accordance with the Kyoto Protocol which calls for a 20 % reduction in 1990 levels of GHG emissions by 2010. This thesis seeks to expand our understanding of how the MIT campus consumes energy and …
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An investigation of the meridional transport of potential energy
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Meteorology, 1960.
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Characterizing water-metal interfaces and machine learning potential energy surfaces
… of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.
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Optimisation of Gaussian process regressions of molecular potential energy surfaces
… Moreover, for our particular interest of potential energy surface learning, one usually deals with sparsity in the training data given the high computational cost of ab initio electronic structure calculations. This sparsity creates instability in the models that a Bayesian approach to …
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Application of quantum Monte Carlo methods to molecular potential energy surfaces
… computational methods have been used to generate potential energy surfaces, which can help us simulate and interpret how atoms or molecules behave during a chemical reaction. For accurate work, <i>ab initio</i> wavefunction methods have traditionally been used, which have some disadvantages. For …
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Development Of New Algorithms For Exploring The Potential Energy Landscape Of Chemical Reactions
… either ab initio or density functional theory potential energy surfaces.</p> <p> The final two chapters of this thesis focus on the development of a new path optimization framework, the Variational Reaction Coordinate (VRC) method. This framework seeks to improve upon the “chain of states” …
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Potential Energy Surfaces for Intermolecular Proton Transfers in Crystalline Aspirin: A Computational Study
… density functional theory were used to model the potential energy surface of intermolecular proton transfers in crystalline aspirin. Using these surfaces the importance of intermolecular interactions and excited states to the proton transfer were also explored. In addition, the ability of ab …
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Plasma pretreatment’s potential energy-saving and quality benefits: The case of blueberry drying
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-08-01
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A Temporal Examination of the Connections between Convective Available Potential Energy and Convective System Development
… on parameters like convective available potential energy (CAPE) which the ISCCP CT Database does not record. By tying information on CAPE to CS, discoveries in convective development have been made. These results have been useful in ascertaining that strong CAPE environments intensify …
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A potential energy-saving heat treatment for re-circulated irrigation water and its biological mechanisms
… 30 s, however, faces two major challenges: its energy cost and environmental footprint. We hypothesized that temperature required to inactivate major pathogens in re-circulated water may be substantially lowered from 95"C with extended exposure time. The goal of this study was to test this …
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Potential energy cost savings by use of building roofs as thermal storage of a multi-storied building
… shift the peak load hours to the nighttime when energy costs are cheaper and electric demands are lower. This thesis deals with the transient finite element heat transfer analysis of a concrete slab embedded with pipes circulating heated or chilled water of a multi-storied office building. A …
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