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 13 of 13 for “"Solvation Energy"”.
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Solvation Energy Calculations of Homologous Trimethylammoniocarboxylates
Calculating the solvation energies of surfactants is a way to predict the cmc. The solvation energies were determined for a homologous series of betaines, (CH₃)₃N+(CH₂)nCOO- where n = 1 to 6. Their structure is composed of only the hydrophilic head group of a surfactant. The solvation energies were …
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Statistical physics and biological information : hydrophobicity patterns in protein design and differential motif finding in DNA
… be interpreted as the Boltzmann weight of the solvation energy at room temperature. Chapter 4 shows that correlations in solvent accessibility along protein structures play a key role in the designability phenomenon, for both lattice and natural proteins. Without such correlations, as predicted …
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AB DIBLOCK COPOLYMER NANOPARTICLES VIA RAFT-MEDIATED POLYMERIZATION AS A PSEUDOSTATIONARY PHASE FOR ELECTROKINETIC CHROMATOGRAPHY
… and selectivity were characterized by linear solvation energy relationships (LSER) and compared with currently used PSPs.
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AB DIBLOCK COPOLYMER NANOPARTICLES VIA RAFT-MEDIATED POLYMERIZATION AS A PSEUDOSTATIONARY PHASE FOR ELECTROKINETIC CHROMATOGRAPHY
… and selectivity were characterized by linear solvation energy relationships (LSER) and compared with currently used PSPs.
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Predictive kinetic modeling of low-temperature hydrocarbon oxidation
… and coupling kinetics with mass/momentum/energy balance models. This thesis presents several contributions employing high-level electronic structure calculations, reaction rate theory, automated kinetic modeling and empirical correlations to further our mechanistic understanding of …
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Towards comprehensive design of electrolytes for electrochemical energy storage
… utilization of renewable, but intermittent energy sources like wind and solar necessitates accompanying deployment of energy storage technologies, where one promising approach is to store energy electrochemically using batteries or electrolyzers. At the heart of all electrochemical systems …
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The Characterization of Cationic Pseudostationary Phases for Electrokinetic Chromatography
… electrokinetic chromatography (MEKC) and linear solvation energy relationships (LSER) have been used to characterize the solute distribution between water and self-assemblies formed from cationic surfactants containing systematic variations in structure. One series of surfactants consisted of …
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The Characterization of Cationic Pseudostationary Phases for Electrokinetic Chromatography
… electrokinetic chromatography (MEKC) and linear solvation energy relationships (LSER) have been used to characterize the solute distribution between water and self-assemblies formed from cationic surfactants containing systematic variations in structure. One series of surfactants consisted of …
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MODELLING POLYMER-INDUCED ADHESION BETWEEN CHARGED MEMBRANES: THEORETICAL AND COMPUTATIONAL APPROACH
… competition between polymer-ions and water-ions solvation energy. The resulting analytical model allowed one to calculate the polymer and electrolyte profiles, the fraction of bound ions and the inter-membrane forces as a function of the surface charge density, fluid composition and solvation …
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Anticipation nationwide risks to drinking water : predicting local scale contamination of community supply wells by gasoline additives
… was conducted. Additionally, a new linear solvation energy relationship (LSER) was developed for estimating gasoline-water partition coefficients of organic compounds, having an estimated standard error of 0.22 log Kgw units.
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Stereoselectivity, kinetics, and engineering of flavin/deazaflavin oxidoreductases for use in industrial biocatalysis
… Mechanics Generalized Born Surface Area solvation) energy calculations facilitated predictions of binding poses and binding free energies, which in turn allowed us to rationalize mutational effects and provide further insight into FDOR hydrogenation mechanisms. The development of an …
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Stereoselectivity, kinetics, and engineering of flavin/deazaflavin oxidoreductases for use in industrial biocatalysis
… Mechanics Generalized Born Surface Area solvation) energy calculations facilitated predictions of binding poses and binding free energies, which in turn allowed us to rationalize mutational effects and provide further insight into FDOR hydrogenation mechanisms. The development of an …