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Release : 1994
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Book Synopsis Theoretical Study of Reactions at the Electrode-electrolyte Interface by :
Download or read book Theoretical Study of Reactions at the Electrode-electrolyte Interface written by . This book was released on 1994. Available in PDF, EPUB and Kindle. Book excerpt:
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Release : 1993
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Book Synopsis Theoretical Study of Reactions at the Electrode-electrolyte Interface. Progress Report, August 1, 1991--January 31, 1993 by :
Download or read book Theoretical Study of Reactions at the Electrode-electrolyte Interface. Progress Report, August 1, 1991--January 31, 1993 written by . This book was released on 1993. Available in PDF, EPUB and Kindle. Book excerpt: Electron transfer rates are predicted by numerical methods, in a collaboration with Argonne National Laboratory . Emphasis is on electron transfer involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. We have produced a new theory for description of the Jahn Teller effect in the solvation shell of the cuprous ion in aqueous solution, have implemented it in a molecular dynamics simulation and compared the results with experimental neutron scattering measurements on solutions containing the cuprous ion. A large amount of numerical data has been collected on the transition state of the ferrous ferric electron transfer reaction at an electrode. Work was completed on a polarizable and dissociable model of water for use in the electron transfer studies. New calculations of the conductivity in models of oxides have shown the existence of impurity conduction bands in such models for the first time.
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Release : 1994
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Book Synopsis Theoretical Study of Reactions at the Electrode-electrolyte Interface. Progress Report, February 1, 1993--March 31, 1994 by :
Download or read book Theoretical Study of Reactions at the Electrode-electrolyte Interface. Progress Report, February 1, 1993--March 31, 1994 written by . This book was released on 1994. Available in PDF, EPUB and Kindle. Book excerpt: Electron transfer rates are predicted by numerical methods, in collaboration with ANL. Emphasis is on electron transfer involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. We have completed studies of the ferrous-ferric electron transfer rate in which effects of electric field, entropic effects in the free energy and quantum effects are included for the first time in the calculation of the rate of an electrochemical (heterogeneous) reaction rate. These new results confirm assumptions made in earlier calculations. The ferric ion has been modelled in a dissociable polarizable model showing the six-fold coordination of this ion in aqueous solution is stabilized by the three body interactions arising from the polarizability of water. In our studies of oxides, we have completed a Hartree self consistent calculation of the electronic structure of fayalite. The calculation utilizes a new method which takes phenomenological account of local electron correlations which have plagued electronic structure calculations of oxides for a long time. No electronic structure calculation of fayalite has been previously reported to our knowledge. Similar methods have been used to calculate the electronic structure of a vacancy in rutile (TiO2). Results show that the screening donor electrons are anisotropically distributed around the vacancy.
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Release : 2009
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Book Synopsis Final Report for Department of Energy Grant DE-FG02-91ER45455, "Theoretical Study of Reactions at the Electrode-Electrolyte Interface." by :
Download or read book Final Report for Department of Energy Grant DE-FG02-91ER45455, "Theoretical Study of Reactions at the Electrode-Electrolyte Interface." written by . This book was released on 2009. Available in PDF, EPUB and Kindle. Book excerpt: In this project, reaction rates were predicted by numerical methods, in a collaboration with Argonne National Laboratory . Emphasis is on electron transfer and transport involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. In the latter part of the grant period we placed increased emphasis on development and use of self consistent tight binding methods for this kind of study. We showed that by careful fitting of results from first principles plane wave calculations, we could model surfaces and interfaces oxides and metals using these methods. We obtained results for the titanium/titanium oxide interface in this way and completed a model of the ruthenium dioxide surface using our innovative self consistent tight binding molecular dynamics methods. We completed development of a description of liquid water within the self consistent tight binding context and studied the rutile water 110 interface to determine if it is hydroxylated. A self consistent tight binding study of titanium metal surfaces demonstrated the usefulness of this method for metals. In collaboration with the Argonne group, we extended the tight binding calculations on rutile titania to the anatase form and made the first calculations of the relative stability of anatase and rutile as a function of crystallite size. We completed studies of small anatase particles in water using the method and found significant distortions of nanoparticle crystallite shapes as a consequence of interactions with the water.
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Release : 1995
Genre : Aeronautics
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Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by . This book was released on 1995. Available in PDF, EPUB and Kindle. Book excerpt:
