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Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters./
Author:	Quevillon, Michael J.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
Description:	162 p.
Notes:	Source: Dissertations Abstracts International, Volume: 83-08, Section: B.
Contained By:	Dissertations Abstracts International83-08B.
Subject:	Chemical engineering. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28865748
ISBN:	9798759996354

Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters.
Quevillon, Michael J.

Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 162 p.

Source: Dissertations Abstracts International, Volume: 83-08, Section: B.

Thesis (Ph.D.)--University of Notre Dame, 2021.

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

Ionic liquid crystals are a unique, not yet widely understood, class of materials that exist at the intersection of ionic liquids and liquid crystals. These materials are comprised of oppositely charged molecules with typically bulky ionic groups that self-assemble into ordered structures. Here, we focus on the application of ionic liquid crystals as electrolytic materials, for battery applications or in dye-sensitized solar cells. Tuning the balance between the ordered nature of the system as a whole and ion conductivity can be a delicate equilibrium for these specific applications.Many investigations into these materials have not been able to yield information at the atomic level, with the focus being on bulk materials properties. Molecular simulations can act as an atomic microscope to view basic forces at work and how they relate to the real-world understanding of a material. In this dissertation, we leverage multiple force fields to simulate a homologous series of 1-alkyl-3-imidazolium nitrate ionic liquid crystals to analyze their phase transition behavior, as well as the clustering behavior of six colloidal particles. Development of scientific software is essential towards advancing the field of molecular simulations, and is demonstrated in the development of our package, SSAGES, as well as my contributions to other community-led packages.

ISBN: 9798759996354Subjects--Topical Terms:

560457
Chemical engineering.
Subjects--Index Terms:

Clusters

Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters.
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500 $a Source: Dissertations Abstracts International, Volume: 83-08, Section: B.
500 $a Advisor: Whitmer, Jonathan K.
502 $a Thesis (Ph.D.)--University of Notre Dame, 2021.
506 $a This item must not be sold to any third party vendors.
520 $a Ionic liquid crystals are a unique, not yet widely understood, class of materials that exist at the intersection of ionic liquids and liquid crystals. These materials are comprised of oppositely charged molecules with typically bulky ionic groups that self-assemble into ordered structures. Here, we focus on the application of ionic liquid crystals as electrolytic materials, for battery applications or in dye-sensitized solar cells. Tuning the balance between the ordered nature of the system as a whole and ion conductivity can be a delicate equilibrium for these specific applications.Many investigations into these materials have not been able to yield information at the atomic level, with the focus being on bulk materials properties. Molecular simulations can act as an atomic microscope to view basic forces at work and how they relate to the real-world understanding of a material. In this dissertation, we leverage multiple force fields to simulate a homologous series of 1-alkyl-3-imidazolium nitrate ionic liquid crystals to analyze their phase transition behavior, as well as the clustering behavior of six colloidal particles. Development of scientific software is essential towards advancing the field of molecular simulations, and is demonstrated in the development of our package, SSAGES, as well as my contributions to other community-led packages.
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653 $a Clusters
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