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Molecular Simulation of Gas Interact...

Sha, Haoyan.

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Molecular Simulation of Gas Interactions with Complex Materials.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Molecular Simulation of Gas Interactions with Complex Materials./
作者:	Sha, Haoyan.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2017,
面頁冊數:	166 p.
附註:	Source: Dissertations Abstracts International, Volume: 79-06, Section: B.
Contained By:	Dissertations Abstracts International79-06B.
標題:	Computational physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10623833
ISBN:	9780355451801

Molecular Simulation of Gas Interactions with Complex Materials.
Sha, Haoyan.

Molecular Simulation of Gas Interactions with Complex Materials. - Ann Arbor : ProQuest Dissertations & Theses, 2017 - 166 p.

Source: Dissertations Abstracts International, Volume: 79-06, Section: B.

Thesis (Ph.D.)--University of California, Davis, 2017.

This item must not be added to any third party search indexes.

The study of gas interactions with complex materials has been a long existing scientific and engineering topic. Nanoporous materials with large specific surface area and rich surface chemistry have been proved with various extraordinary properties. Metals, as the representation of classical materials, also play crucial roles in interfacial applications. Intensive interdisciplinary research efforts have been paid to explore the attractive physical and chemical phenomena associated with nanoporous materials and metals. Recent advances in molecular simulation methods provide insights to understand these interfacial interactions in the way that experimental characterization techniques are somewhat challenging or insufficient. Molecular level information of the physical and chemical interactions at solid - gas interfaces can be reproduced and quantitatively characterized with these computational methods. In this dissertation, multiple molecular simulation techniques, including Monte Carlo simulations, molecular dynamics simulations, and quantum mechanics simulations, were applied to investigate gas adsorption, separation, transport, and solid - gas interfacial heat transfer properties of nanoporous materials and metals in various conditions. In specific, Chapter 1 of this dissertation reviews the backgrounds, properties, and preparation methods of the selected complex materials of interest. In Chapter 2, the fundamentals of molecular simulation techniques are reviewed. The basics of Monte Carlo simulation, molecular dynamics simulation, and quantum mechanics methods are introduced. For the nanoporous materials related studies, Chapters 3 - 5 focus on the discussion of carbon nanotube structural and gas interaction properties and the corresponding applications. Chapter 3 includes the selective adsorption and separation study of noble gases on CNT bundles. Chapter 4 discusses the adsorption of nitrogen on CNTs at high temperature and the CNT size effect on gas adsorption. In chapter 5, the tilt effect of CNTs with finite lengths in small assemblies is described in detail. Chapter 6 discusses carbon nanoscrolls, which have controllable interlayer spacing, on selective gas adsorption and transport. Combined Monte Carlo and molecular dynamics simulations were utilized to quantitatively understand the corresponding physical processes and the applications. Chapter 7 covers the quantum mechanics/chemistry study of the curvature effect of boron nitride nanotube/nanosheets on the adsorption and separation of various gases. The other part of the technical discussion is covered in Chapter 8, which provides the molecular dynamics model and the corresponding procedures and parameters for the thermal accommodation coefficient calculation between metals and gases. The heat transfer between aluminum - noble gas is discussed in detail. Finally, Chapter 9 summarizes the discussions on the various gas interactions and structural properties associated with the selected complex materials in the dissertation. The prospects of the discussed materials and the interactions are also covered. The future works that can be extended upon the present studies are proposed as well.

ISBN: 9780355451801Subjects--Topical Terms:

3343998
Computational physics.

Molecular Simulation of Gas Interactions with Complex Materials.
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520 $a The study of gas interactions with complex materials has been a long existing scientific and engineering topic. Nanoporous materials with large specific surface area and rich surface chemistry have been proved with various extraordinary properties. Metals, as the representation of classical materials, also play crucial roles in interfacial applications. Intensive interdisciplinary research efforts have been paid to explore the attractive physical and chemical phenomena associated with nanoporous materials and metals. Recent advances in molecular simulation methods provide insights to understand these interfacial interactions in the way that experimental characterization techniques are somewhat challenging or insufficient. Molecular level information of the physical and chemical interactions at solid - gas interfaces can be reproduced and quantitatively characterized with these computational methods. In this dissertation, multiple molecular simulation techniques, including Monte Carlo simulations, molecular dynamics simulations, and quantum mechanics simulations, were applied to investigate gas adsorption, separation, transport, and solid - gas interfacial heat transfer properties of nanoporous materials and metals in various conditions. In specific, Chapter 1 of this dissertation reviews the backgrounds, properties, and preparation methods of the selected complex materials of interest. In Chapter 2, the fundamentals of molecular simulation techniques are reviewed. The basics of Monte Carlo simulation, molecular dynamics simulation, and quantum mechanics methods are introduced. For the nanoporous materials related studies, Chapters 3 - 5 focus on the discussion of carbon nanotube structural and gas interaction properties and the corresponding applications. Chapter 3 includes the selective adsorption and separation study of noble gases on CNT bundles. Chapter 4 discusses the adsorption of nitrogen on CNTs at high temperature and the CNT size effect on gas adsorption. In chapter 5, the tilt effect of CNTs with finite lengths in small assemblies is described in detail. Chapter 6 discusses carbon nanoscrolls, which have controllable interlayer spacing, on selective gas adsorption and transport. Combined Monte Carlo and molecular dynamics simulations were utilized to quantitatively understand the corresponding physical processes and the applications. Chapter 7 covers the quantum mechanics/chemistry study of the curvature effect of boron nitride nanotube/nanosheets on the adsorption and separation of various gases. The other part of the technical discussion is covered in Chapter 8, which provides the molecular dynamics model and the corresponding procedures and parameters for the thermal accommodation coefficient calculation between metals and gases. The heat transfer between aluminum - noble gas is discussed in detail. Finally, Chapter 9 summarizes the discussions on the various gas interactions and structural properties associated with the selected complex materials in the dissertation. The prospects of the discussed materials and the interactions are also covered. The future works that can be extended upon the present studies are proposed as well.
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