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Structure of Ionic Liquids in Bulk a...

Rutgers The State University of New Jersey, School of Graduate Studies.

Structure of Ionic Liquids in Bulk and at Interfaces.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Structure of Ionic Liquids in Bulk and at Interfaces.
作者:	Zhao, Man .
出版者:	Ann Arbor : ProQuest Dissertations & Theses, 2020
面頁冊數:	185 p.
附註:	Source: Dissertations Abstracts International, Volume: 82-01, Section: B.
附註:	Advisor: Castner, Edward W.
Contained By:	Dissertations Abstracts International82-01B.
標題:	Chemistry.
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=27671146
ISBN:	9798662434592

Structure of Ionic Liquids in Bulk and at Interfaces.
Zhao, Man .

Structure of Ionic Liquids in Bulk and at Interfaces. - Ann Arbor : ProQuest Dissertations & Theses, 2020 - 185 p.

Source: Dissertations Abstracts International, Volume: 82-01, Section: B.

Thesis (Ph.D.)--Rutgers The State University of New Jersey, School of Graduate Studies, 2020.

This item must not be sold to any third party vendors.

Ionic liquids (ILs) are salts in the liquid state near room temperature. Composed of cations and anions, ILs can be designed as needed by chemically modifying the structure of the ions. Finding the connection between the molecular structures and physical and chemical properties of ILs allows us to choose an existing IL or synthesize one based on the task. The current thesis contributes to the understanding of IL structure both in bulk and at interfaces, as well as dynamics properties of ILs. This thesis comprises three major sections. The first section examines the bulk structure of ILs with various cations and fluorinated anions. The second section studies the diffusion behavior of charged cations and anions in ILs and the diffusivity of neutral molecules in IL-solvent mixtures. The third section focuses on the structure of ILs in vacuum studied by molecular dynamics (MD) simulations. Structure factors of the liquids were measured using high energy X-ray scattering (XRS) method and calculated from MD simulations. The diffusivity of molecules in ILs were measured using NMR experiments. It is found that the physical properties and bulk structure of ILs are related to their molecular structures. For ILs with long cationic alkyl tails and anionic fluorinated tails, the tails alternate along the charge network and form nonpolar domains. The diffusivity of ILs can be affected by many factors, including ion's size, shape and conformational flexibility. The heterogeneity structure of ILs renders that neutral molecules diffuse faster than the hydrodynamic prediction. Structure of ILs in vacuum is very different from their bulk structure, which is affected by the nonpolar tail length, box size and electric fields.

ISBN: 9798662434592Subjects--Topical Terms:

188628
Chemistry.
Subjects--Index Terms:

Bulk

Structure of Ionic Liquids in Bulk and at Interfaces.
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506 $a This item must not be sold to any third party vendors.
520 $a Ionic liquids (ILs) are salts in the liquid state near room temperature. Composed of cations and anions, ILs can be designed as needed by chemically modifying the structure of the ions. Finding the connection between the molecular structures and physical and chemical properties of ILs allows us to choose an existing IL or synthesize one based on the task. The current thesis contributes to the understanding of IL structure both in bulk and at interfaces, as well as dynamics properties of ILs. This thesis comprises three major sections. The first section examines the bulk structure of ILs with various cations and fluorinated anions. The second section studies the diffusion behavior of charged cations and anions in ILs and the diffusivity of neutral molecules in IL-solvent mixtures. The third section focuses on the structure of ILs in vacuum studied by molecular dynamics (MD) simulations. Structure factors of the liquids were measured using high energy X-ray scattering (XRS) method and calculated from MD simulations. The diffusivity of molecules in ILs were measured using NMR experiments. It is found that the physical properties and bulk structure of ILs are related to their molecular structures. For ILs with long cationic alkyl tails and anionic fluorinated tails, the tails alternate along the charge network and form nonpolar domains. The diffusivity of ILs can be affected by many factors, including ion's size, shape and conformational flexibility. The heterogeneity structure of ILs renders that neutral molecules diffuse faster than the hydrodynamic prediction. Structure of ILs in vacuum is very different from their bulk structure, which is affected by the nonpolar tail length, box size and electric fields.
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653 $a MD simulations
653 $a Structure
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