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Interaction of atomic oxygen with a ...

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Interaction of atomic oxygen with a graphite surface.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Interaction of atomic oxygen with a graphite surface./
Author:	Mateljevic, Natasa.
Description:	104 p.
Notes:	Adviser: John Charles Tully.
Contained By:	Dissertation Abstracts International68-12B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3293350
ISBN:	9780549372837

Interaction of atomic oxygen with a graphite surface.
Mateljevic, Natasa.

Interaction of atomic oxygen with a graphite surface. - 104 p.

Adviser: John Charles Tully.

Thesis (Ph.D.)--Yale University, 2007.

This project was a part of the Multi University Research Initiative (MURI) Center for Materials Chemistry in the Space Environment which seeks to develop a quantitative and predictive understanding of how materials degrade or become passivated in the space environment. This is a critical research area for the Department of Defense (DoD) and National Aeronautics and Space Administration (NASA) given the large and increasing dependence on satellites and manned spacecrafts that reside in, or pass through, the low-Earth orbit (LEO) space environment. In this work, we completed three separate projects. First, we carried out ab initio electronic structure studies of the interaction of oxygen atoms with graphite surfaces. The (O3 P) ground state of oxygen interacts weakly with the graphite surface while the excited (O1D) state interacts more strongly with a binding energy sufficient for a high coverage of oxygen to be maintained on the surface. Thus, it requires a transition from O(3P) to O(1D) in order for oxygen to strongly bind. Since graphite is a semi-metal, it requires a vanishingly small energy to remove an electron of up spin from just below the Fermi level, and replace it with a down spin electron just above the Fermi level; spin-orbit interaction is not required to switch the state of the oxygen atom. We have examined this complexity for the first time and developed guidelines for properly describing chemical reactivity on graphite surfaces. The second project is a kinetic Monte Carlo study of the erosion of graphite by energetic oxygen atoms in LEO and in the laboratory. These simulations, in conjunction with experiments by our MURI collaborators, reveal new insights about reaction pathways. Finally, we have developed a new model for accommodation of energy and momentum in collisions of gases with highly corrugated surfaces. This model promises to be valuable in simulating frictional heating and drag of objects moving through the atmosphere.

ISBN: 9780549372837Subjects--Topical Terms:

560527
Chemistry, Physical.

Interaction of atomic oxygen with a graphite surface.
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020 $a 9780549372837
035 $a (UMI)AAI3293350
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040 $a UMI $c UMI
100 1 $a Mateljevic, Natasa. $3 1019091
245 1 0 $a Interaction of atomic oxygen with a graphite surface.
300 $a 104 p.
500 $a Adviser: John Charles Tully.
500 $a Source: Dissertation Abstracts International, Volume: 68-12, Section: B, page: 8051.
502 $a Thesis (Ph.D.)--Yale University, 2007.
520 $a This project was a part of the Multi University Research Initiative (MURI) Center for Materials Chemistry in the Space Environment which seeks to develop a quantitative and predictive understanding of how materials degrade or become passivated in the space environment. This is a critical research area for the Department of Defense (DoD) and National Aeronautics and Space Administration (NASA) given the large and increasing dependence on satellites and manned spacecrafts that reside in, or pass through, the low-Earth orbit (LEO) space environment. In this work, we completed three separate projects. First, we carried out ab initio electronic structure studies of the interaction of oxygen atoms with graphite surfaces. The (O3 P) ground state of oxygen interacts weakly with the graphite surface while the excited (O1D) state interacts more strongly with a binding energy sufficient for a high coverage of oxygen to be maintained on the surface. Thus, it requires a transition from O(3P) to O(1D) in order for oxygen to strongly bind. Since graphite is a semi-metal, it requires a vanishingly small energy to remove an electron of up spin from just below the Fermi level, and replace it with a down spin electron just above the Fermi level; spin-orbit interaction is not required to switch the state of the oxygen atom. We have examined this complexity for the first time and developed guidelines for properly describing chemical reactivity on graphite surfaces. The second project is a kinetic Monte Carlo study of the erosion of graphite by energetic oxygen atoms in LEO and in the laboratory. These simulations, in conjunction with experiments by our MURI collaborators, reveal new insights about reaction pathways. Finally, we have developed a new model for accommodation of energy and momentum in collisions of gases with highly corrugated surfaces. This model promises to be valuable in simulating frictional heating and drag of objects moving through the atmosphere.
590 $a School code: 0265.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Engineering, Materials Science. $3 1017759
650 4 $a Physics, Molecular. $3 1018648
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690 $a 0609
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710 2 $a Yale University. $3 515640
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791 $a Ph.D.
792 $a 2007
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3293350