東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Molecular Modeling of Diffusion in C...

Acevedo, Yaset Miguel.

Linked to FindBook

Google Book

Amazon

博客來

Molecular Modeling of Diffusion in Condensed Organic Systems.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Molecular Modeling of Diffusion in Condensed Organic Systems./
Author:	Acevedo, Yaset Miguel.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2018,
Description:	160 p.
Notes:	Source: Dissertations Abstracts International, Volume: 80-03, Section: B.
Contained By:	Dissertations Abstracts International80-03B.
Subject:	Computational chemistry. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10928985
ISBN:	9780438345089

Molecular Modeling of Diffusion in Condensed Organic Systems.
Acevedo, Yaset Miguel.

Molecular Modeling of Diffusion in Condensed Organic Systems. - Ann Arbor : ProQuest Dissertations & Theses, 2018 - 160 p.

Source: Dissertations Abstracts International, Volume: 80-03, Section: B.

Thesis (Ph.D.)--Cornell University, 2018.

This item is not available from ProQuest Dissertations & Theses.

Condensed organic molecules have distinct mechanical and electronic properties that differ from their metallic and organometallic counterparts. In the field of organic electronics, organic materials are an attractive alternative to inorganic materials due to their lower cost and inherent flexibility. In addition, organic molecules can be readily integrated into biological systems to perform functions on the molecular and cellular level. In this work, we explore three condensed organic systems using computational modeling methods. First, we investigate the formation of a heterojunction formed by two organic semiconductors: C60 growth on pentacene. This system is driven by an interest in flexible electronics, effective charge transport characteristics, and organic solar cells. Using coarse-grained molecular dynamics and kinetic monte carlo simulations, we elucidate the growth mechanics and surface morphology as a function of temperature. Second, we investigate the solution-phase structure of sulfonated oligothioetheramides (oligoTEAs), which will allow us to probe the interface between chemical sequence and macro-molecular structure. By understanding the atomic and molecular configuration space, we can predict macromolecular binding and target recognition in biological contexts. Here, we were able to validate and illuminate the mechanics behind oligomer collapse using aqueous phase molecular dynamics. Finally, we characterize the mechanical and chemical properties of an organic woven material, COF-505, which couples the flexibility of organic molecules with the strength of covalent or- ganic frameworks. Using molecular dynamics and a suite of optimization methods, we parameterize a force field describing this material. Subsequently, we characterize gas diffusion through COF-505 as a function of thermal and mechanical stress. While this new material has yet to be deployed in an applied setting, we expect this new hybrid material to have applications related to gas adsorption and carbon capture.

ISBN: 9780438345089Subjects--Topical Terms:

3350019
Computational chemistry.
Subjects--Index Terms:

Diffusion

Molecular Modeling of Diffusion in Condensed Organic Systems.
LDR:03302nmm a2200397 4500 001 2273574
005 20201109124810.5
008 220629s2018 ||||||||||||||||| ||eng d
020 $a 9780438345089
035 $a (MiAaPQ)AAI10928985
035 $a (MiAaPQ)cornellgrad:11102
035 $a AAI10928985
040 $a MiAaPQ $c MiAaPQ
100 1 $a Acevedo, Yaset Miguel. $3 3551025
245 1 0 $a Molecular Modeling of Diffusion in Condensed Organic Systems.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2018
300 $a 160 p.
500 $a Source: Dissertations Abstracts International, Volume: 80-03, Section: B.
500 $a Publisher info.: Dissertation/Thesis.
500 $a Advisor: Clancy, Paulette.
502 $a Thesis (Ph.D.)--Cornell University, 2018.
506 $a This item is not available from ProQuest Dissertations & Theses.
506 $a This item must not be sold to any third party vendors.
520 $a Condensed organic molecules have distinct mechanical and electronic properties that differ from their metallic and organometallic counterparts. In the field of organic electronics, organic materials are an attractive alternative to inorganic materials due to their lower cost and inherent flexibility. In addition, organic molecules can be readily integrated into biological systems to perform functions on the molecular and cellular level. In this work, we explore three condensed organic systems using computational modeling methods. First, we investigate the formation of a heterojunction formed by two organic semiconductors: C60 growth on pentacene. This system is driven by an interest in flexible electronics, effective charge transport characteristics, and organic solar cells. Using coarse-grained molecular dynamics and kinetic monte carlo simulations, we elucidate the growth mechanics and surface morphology as a function of temperature. Second, we investigate the solution-phase structure of sulfonated oligothioetheramides (oligoTEAs), which will allow us to probe the interface between chemical sequence and macro-molecular structure. By understanding the atomic and molecular configuration space, we can predict macromolecular binding and target recognition in biological contexts. Here, we were able to validate and illuminate the mechanics behind oligomer collapse using aqueous phase molecular dynamics. Finally, we characterize the mechanical and chemical properties of an organic woven material, COF-505, which couples the flexibility of organic molecules with the strength of covalent or- ganic frameworks. Using molecular dynamics and a suite of optimization methods, we parameterize a force field describing this material. Subsequently, we characterize gas diffusion through COF-505 as a function of thermal and mechanical stress. While this new material has yet to be deployed in an applied setting, we expect this new hybrid material to have applications related to gas adsorption and carbon capture.
590 $a School code: 0058.
650 4 $a Computational chemistry. $3 3350019
650 4 $a Chemical engineering. $3 560457
650 4 $a Materials science. $3 543314
653 $a Diffusion
653 $a Modeling
653 $a Molecular dynamics
653 $a Organic molecule
690 $a 0219
690 $a 0542
690 $a 0794
710 2 $a Cornell University. $b Chemical Engineering. $3 3284480
773 0 $t Dissertations Abstracts International $g 80-03B.
790 $a 0058
791 $a Ph.D.
792 $a 2018
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10928985