東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back to Search results for [ null ]

Switch To: Labeled | MARC Mode | ISBD

Linked to FindBook

Google Book

Amazon

博客來

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.
LDR:02604nmm a2200397 4500 001 2349119
005 20220920135743.5
008 241004s2021 ||||||||||||||||| ||eng d
020 $a 9798759996354
035 $a (MiAaPQ)AAI28865748
035 $a AAI28865748
040 $a MiAaPQ $c MiAaPQ
100 1 $a Quevillon, Michael J. $0 (orcid)0000-0003-0614-2301 $3 3688514
245 1 0 $a Using Molecular Simulations as an Integral Tool for Modeling Ionic Liquid Crystals and Colloidal Clusters.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2021
300 $a 162 p.
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.
590 $a School code: 0165.
650 4 $a Chemical engineering. $3 560457
650 4 $a Computational chemistry. $3 3350019
650 4 $a Computational physics. $3 3343998
650 4 $a Molecular physics. $3 3174737
650 4 $a Molecular chemistry. $3 1071612
653 $a Clusters
653 $a Colloids
653 $a Ionic liquid crystals
653 $a Molecular dynamics
653 $a Molecular simulation
690 $a 0542
690 $a 0219
690 $a 0216
690 $a 0431
690 $a 0609
710 2 $a University of Notre Dame. $b Chemical and Biomolecular Engineering. $3 3180477
773 0 $t Dissertations Abstracts International $g 83-08B.
790 $a 0165
791 $a Ph.D.
792 $a 2021
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28865748