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On quantum behavior of nanoconfined ...

Powers, Anna.

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On quantum behavior of nanoconfined hydrogen.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	On quantum behavior of nanoconfined hydrogen./
作者:	Powers, Anna.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2015,
面頁冊數:	140 p.
附註:	Source: Dissertation Abstracts International, Volume: 76-12(E), Section: B.
Contained By:	Dissertation Abstracts International76-12B(E).
標題:	Physical chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3716590
ISBN:	9781321954821

On quantum behavior of nanoconfined hydrogen.
Powers, Anna.

On quantum behavior of nanoconfined hydrogen. - Ann Arbor : ProQuest Dissertations & Theses, 2015 - 140 p.

Source: Dissertation Abstracts International, Volume: 76-12(E), Section: B.

Thesis (Ph.D.)--New York University, 2015.

Molecular hydrogen confined inside nanocavities of C60 and clathrate hydrates has been of particular interest in recent years. The reason for that is that the elegance and apparent simplicity of H2 C 60 conceal highly intricate quantum dynamics of the coupled translational and rotational motions of the guest molecule in a nearly spherical nanoscale cavity, which embodies some of the most fundamental concepts of quantum mechanics. Clathrate hydrates are of a particular interest as they could serve as a promising material for hydrogen storage. These are a type of inclusion compounds, which are formed when water and guest molecules come in contact, forming an ice like framework of hydrogen bonds. A three dimensional lattice of hydrogen bonded water molecules form cages which are able to trap host molecules of different sizes inside these cages. There are three known structures: sI, sII, and sH. Each of the structures contain cavities that have different geometries and sizes. However, in the late 1990s and onward, it was demonstrated that molecular hydrogen does form clathrate hydrates. Many research efforts have focused on sII clathrate hydrate, which was the first structure isolated experimentally first by Dyadin et al.19 and then later extensively studied by Mao et al.45,68.

ISBN: 9781321954821Subjects--Topical Terms:

1981412
Physical chemistry.

On quantum behavior of nanoconfined hydrogen.
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500 $a Source: Dissertation Abstracts International, Volume: 76-12(E), Section: B.
500 $a Advisers: Zlatko Bacic; Mark Tuckerman.
502 $a Thesis (Ph.D.)--New York University, 2015.
520 $a Molecular hydrogen confined inside nanocavities of C60 and clathrate hydrates has been of particular interest in recent years. The reason for that is that the elegance and apparent simplicity of H2 C 60 conceal highly intricate quantum dynamics of the coupled translational and rotational motions of the guest molecule in a nearly spherical nanoscale cavity, which embodies some of the most fundamental concepts of quantum mechanics. Clathrate hydrates are of a particular interest as they could serve as a promising material for hydrogen storage. These are a type of inclusion compounds, which are formed when water and guest molecules come in contact, forming an ice like framework of hydrogen bonds. A three dimensional lattice of hydrogen bonded water molecules form cages which are able to trap host molecules of different sizes inside these cages. There are three known structures: sI, sII, and sH. Each of the structures contain cavities that have different geometries and sizes. However, in the late 1990s and onward, it was demonstrated that molecular hydrogen does form clathrate hydrates. Many research efforts have focused on sII clathrate hydrate, which was the first structure isolated experimentally first by Dyadin et al.19 and then later extensively studied by Mao et al.45,68.
520 $a Rigorous quantum five dimensional (5D) calculations of translation-rotational (TR) energy levels of one H2 encapsulated in C60, as well as the various cavities of structure H clathrate hydrate and structure II clathrate hydrate, were performed. For the structure II clathrate hydrate, calculations were carried out taking into account the whole condensed phase, so as to understand how those waters in the condensed phase influence the dynamics of hydrogen. Additionally, the first rigorous and highly accurate quantum calculations of the inelastic neutron scattering (INS) spectra of the encapsulated hydrogen inside the various nanocavities mentioned above. These calculations enable one to complete assignment of the recently reported experimental INS spectra of the encapsulated H2. The work on H 2 C60 led to a derivation of new and unexpected selection rule for the INS spectroscopy of H2 in a near-spherical confinement, which explains why the INS transitions between certain translation-rotation eigenstates of H2 in C60 have zero intensity and do not appear in the spectra.
520 $a 19Dyadin, Y. A., Larionov, E. G., Manakov, A. Y., Zhurko, F. V., Aladko, E. Y., Mikina, T. V., & Komarov, V. Y. (1999). Clathrate hydrates of hydrogen and neon. Mendeleev Commun., 9, 209.
520 $a 45Mao, W. L., Koh, C. A., & Sloan, E. D. (issue 10, 2007). Clathrate hydrates under pressure. Phys. Today, 60, 42.
520 $a 68Struzhkin, V. V., Militzer, B., Mao, W. L., Mao, H. K., & Hemley, R. J. (2007). Hydrogen storage in molecular clathrates. Chem. Rev., 107, 4133.
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