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 8 of 8 for “"solvation structure"”.
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Directing Polymer-Metal Binding Interactions by Modifying Polymer and Solvation Structure
… through controlling specific changes in solvation and conformation. This work takes inspiration from nature to study how modifying the polymer and/or solvation structure can direct polymer-metal interactions. The toolbox of synthetic polymer chemistry provides many strategies that we used …
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Methyl Halide Cluster Anion Photoelectron Spectra and Angular Distributions as a Probe of Electron-Molecule Interactions
… this method as a probe of anion &ndash molecule solvation structure, long range electron &ndash molecule interactions, solvent electronic structure, and the influence of the cluster environment upon photodetachment dynamics. A detailed description of the experimental methods, including the …
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Understanding the pathway and mechanism of electrolyte decomposition on metal oxide surfaces in Li-ion batteries by in situ Fourier Transform Infrared Spectroscopy
… the surface. The impedance growth is oxide and solvation structure-dependent and it accounts for battery degrading. We finally proposed and verified multiple strategies to further improve the cycling stability of high-energy density positive electrode in Li-ion batteries.
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Modeling nanoscale transport phenomena: Implications for the continuum
… molecular simulations enable us to predict the solvation structure around ions and describe the diffusion of water in salt solutions. In another case, we find that in the absence of interfacial effects, the stagnation flow produced by two opposing nanojets can be suitably described using …
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Prediction of Physicochemical Properties For Fe3+ Chelating Agents
… permeability) predicted by means of quantitative structure property relationship (QSPR) methods, quantum mechanical (QM) calculations, and molecular dynamic (MD) simulations. The pKa and Fe3+ affinity were also studied experimentally with a novel approach devised for dealing with ligands …
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Ion Pairing in Aqueous Metal Sulfates and Platinum Group Metal Ammonium Solutions
The structure and dynamics of ions and ion pairs in solution play an integral part in several biological and chemical processes. Historically the calculation of ion pair association constants from computer simulations has been complicated due to the difficulty in validating metal ion force fields …