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1	STABILITY AND SPECTROSCOPIC PROPERTIES OF NEGATIVE IONS Behera, Swayamprabha 06 May 2011 (has links) Negative ions play an important role in chemistry as building blocks of salts and oxidizing agents. Halogen atoms, due to their ability to attract electrons, readily form negative ions. Considerable interest exists in the design and synthesis of new negative ions called superhaogens whose electron affinities are much higher than those of halogen atoms. This thesis deals with the design of such species. Using density functional theory I have studied two classes of superhalogens. First one involves d1 transition metal (Sc, Y, La) atoms surrounded by Cl while the second one involves simple metals (Na, Mg, Al) surrounded by pseudohalogens such as CN. Geometry, electronic structure, and electron affinity of these species containing up to 5 ligands have been calculated. Studies reveal a fundamental difference between the interaction of transition and metal atoms with electronegative ligands. In addition, pseudohalogens can be used to synthesize a new class of superhalogens. Superhalogen Electron Affinity Physical Sciences and Mathematics Physics
2	ELECTRONIC STRUCTURE OF CATHODE MATERIALS IN LITHIUM ION BATTERIES Swanlund, John M 01 January 2019 (has links) Lithium ion batteries are ubiquitous in modern life, from powering hand-held electronic devices to electric vehicles. And with the necessary drive toward renewable energy sources like solar and wind, electricity storage for the grid promises to drive up the demand for higher performing, less expensive, safer, and more environmentally friendly secondary batteries. Recent research has theorized that replacing halogens in batteries’ electrolytes with non-halogens can yield desirable performance characteristics while eliminating the most dangerous and problematic chemicals. This thesis explores the possibility that a similar approach can be taken with the cathodes of lithium ion batteries. The active material in a cathode is a salt composed of an alkali cation – the positive lithium ion, and a negative ion – usually a metal oxide. Replacing the negative ion with a superhalogen, which is more electronegative than the most electronegative element, may yield comparable electronic properties to current cathode materials while also opening up opportunities to research materials previously not considered for lithium ion battery cathodes. Cluster Superhalogen DFT Atomic, Molecular and Optical Physics
3	A Radio Frequency Quadrupole Instrument for use with Accelerator Mass Spectrometry: Application to Low Kinetic Energy Reactive Isobar Suppression and Gas–phase Anion Reaction Studies Eliades, John Alexander 21 August 2012 (has links) A radio frequency (rf) quadrupole instrument, currently known as an Isobar Separator for Anions (ISA), has been integrated into an Accelerator Mass Spectrometry (AMS) system to facilitate anion–gas reactions before the tandem accelerator. An AMS Cs+ sputter source provided > 15 keV ions that were decelerated in the prototype ISA to < 20 eV for reaction in a single collision cell and re-accelerated for AMS analysis. Reaction based isobar suppression capabilities were assessed for smaller AMS systems and a new technique for gas–phase reaction studies was developed. Isobar suppression of 36S– and 12C3– for 36Cl analysis, and YF3– and ZrF3– for 90Sr analysis were studied in NO2 with deceleration to < 12 eV. Observed attenuation cross sections, σ [x 10^–15 cm^2], were σ(S– + NO2) = 6.6, σ(C3– + NO2) = 4.2, σ(YF3– + NO2) = 7.6, σ(ZrF3– + NO2) = 19. With 8 mTorr NO2, relative attenuations of S–/Cl– ~ 10^–6, C3–/Cl– ~ 10^–7, YF3–/SrF3– ~ 5 x 10^–5 and ZrF3–/SrF3– ~ 4 x 10^–6 were observed with Cl– ~ 30% and SrF3– > 90% transmission. Current isobar attenuation limits with < 1.75 MV accelerator terminal voltage and ppm impurity levels were calculated to be 36S–/Cl– ~ 4 x 10^–16, 12C3–/Cl– ~ 1.2 x 10^–16, 90YF3–/SrF3– ~ 10^–15 and 90ZrF3–/SrF3– ~ 10^–16. Using 1.75 MV, four 36Cl reference standards in the range 4 x 10^–13 < 36Cl/Cl < 4 x 10^–11 were analyzed with 8 mTorr NO2. The measured 36Cl/Cl ratios plotted very well against the accepted values. A sample impurity content S/Cl < 6 x 10^–5 was measured and a background level of 36S–/Cl < 9 x 10^–15 was determined. Useful currents of a wide variety of anions are produced in AMS sputter sources and molecules can be identified relatively unambiguously by stripping fragments from tandem accelerators. Reactions involving YF3–, ZrF3–, S– and SO– + NO2 in the ISA analyzed by AMS are described, and some interesting reactants are identified. radio frequency quadrupole rf quadrupole accelerator mass spectrometry AMS gas-phase reactions isobar suppression anion negative ion chlorine Cl 36Cl carbon trimer C3 sulphur sulfur sulphur oxide sulfur oxide SO methane CH4 nitrogen dioxide NO2 nitrous oxide N2O oxygen O2 argon Ar strontium Sr 90Sr SrF3 yttrium Y zirconium Zr ZrF3 trace isotope analysis superhalogen anion secondary ion mass spectrometry SIMS Cs sputter ion source rf quadrupole ion trajectory simulation anion gas reactions negative ion gas reactions gas-phase anion reactions S- + NO2 SO- + NO2 S- + N2O S- + O2 S- + Ar Cl- + NO2 Cl- + Ar Cl- + CH4 SrF3- + NO2 YF3- + NO2 ZrF3- + NO2 C3- + NO2 0768 0494 0605
4	A Radio Frequency Quadrupole Instrument for use with Accelerator Mass Spectrometry: Application to Low Kinetic Energy Reactive Isobar Suppression and Gas–phase Anion Reaction Studies Eliades, John Alexander 21 August 2012 (has links) A radio frequency (rf) quadrupole instrument, currently known as an Isobar Separator for Anions (ISA), has been integrated into an Accelerator Mass Spectrometry (AMS) system to facilitate anion–gas reactions before the tandem accelerator. An AMS Cs+ sputter source provided > 15 keV ions that were decelerated in the prototype ISA to < 20 eV for reaction in a single collision cell and re-accelerated for AMS analysis. Reaction based isobar suppression capabilities were assessed for smaller AMS systems and a new technique for gas–phase reaction studies was developed. Isobar suppression of 36S– and 12C3– for 36Cl analysis, and YF3– and ZrF3– for 90Sr analysis were studied in NO2 with deceleration to < 12 eV. Observed attenuation cross sections, σ [x 10^–15 cm^2], were σ(S– + NO2) = 6.6, σ(C3– + NO2) = 4.2, σ(YF3– + NO2) = 7.6, σ(ZrF3– + NO2) = 19. With 8 mTorr NO2, relative attenuations of S–/Cl– ~ 10^–6, C3–/Cl– ~ 10^–7, YF3–/SrF3– ~ 5 x 10^–5 and ZrF3–/SrF3– ~ 4 x 10^–6 were observed with Cl– ~ 30% and SrF3– > 90% transmission. Current isobar attenuation limits with < 1.75 MV accelerator terminal voltage and ppm impurity levels were calculated to be 36S–/Cl– ~ 4 x 10^–16, 12C3–/Cl– ~ 1.2 x 10^–16, 90YF3–/SrF3– ~ 10^–15 and 90ZrF3–/SrF3– ~ 10^–16. Using 1.75 MV, four 36Cl reference standards in the range 4 x 10^–13 < 36Cl/Cl < 4 x 10^–11 were analyzed with 8 mTorr NO2. The measured 36Cl/Cl ratios plotted very well against the accepted values. A sample impurity content S/Cl < 6 x 10^–5 was measured and a background level of 36S–/Cl < 9 x 10^–15 was determined. Useful currents of a wide variety of anions are produced in AMS sputter sources and molecules can be identified relatively unambiguously by stripping fragments from tandem accelerators. Reactions involving YF3–, ZrF3–, S– and SO– + NO2 in the ISA analyzed by AMS are described, and some interesting reactants are identified. radio frequency quadrupole rf quadrupole accelerator mass spectrometry AMS gas-phase reactions isobar suppression anion negative ion chlorine Cl 36Cl carbon trimer C3 sulphur sulfur sulphur oxide sulfur oxide SO methane CH4 nitrogen dioxide NO2 nitrous oxide N2O oxygen O2 argon Ar strontium Sr 90Sr SrF3 yttrium Y zirconium Zr ZrF3 trace isotope analysis superhalogen anion secondary ion mass spectrometry SIMS Cs sputter ion source rf quadrupole ion trajectory simulation anion gas reactions negative ion gas reactions gas-phase anion reactions S- + NO2 SO- + NO2 S- + N2O S- + O2 S- + Ar Cl- + NO2 Cl- + Ar Cl- + CH4 SrF3- + NO2 YF3- + NO2 ZrF3- + NO2 C3- + NO2 0768 0494 0605

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