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Long-Range Charge Transport in Linear Molecular Chains.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Long-Range Charge Transport in Linear Molecular Chains.
Author:	Lai-Liang, Francisco.
Published:	Ann Arbor : ProQuest Dissertations & Theses, 2022
Description:	39 p.
Notes:	Source: Masters Abstracts International, Volume: 84-01.
Notes:	Advisor: Segal, Dvira.
Contained By:	Masters Abstracts International84-01.
Subject:	Physical chemistry.
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=29069180
ISBN:	9798835526512

Long-Range Charge Transport in Linear Molecular Chains.
Lai-Liang, Francisco.

Long-Range Charge Transport in Linear Molecular Chains. - Ann Arbor : ProQuest Dissertations & Theses, 2022 - 39 p.

Source: Masters Abstracts International, Volume: 84-01.

Thesis (M.Sc.)--University of Toronto (Canada), 2022.

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

Charge transport (CT) is the flow of charge through a medium, in this work we focus on electron CT. Due to the longer timescale of CT in longer chains, nuclear degrees of freedom must be included. In this work, we use the Landauer-B ̈uttiker probe (LBP) method to incorporate dephasing and energy exchange to the system electrons. We first present short systems of length < 1 nm to demonstrate the transition from tunneling to hopping transport mechanism. Next, we demonstrate non-trivial behaviours in high intersite tunneling energy systems. Following, we simulate longer systems up to 50 nm, showing the advantages of different transport mechanisms. We further simulate an alternating-rigidity system based on Geobacter Sulfurreducen by alternating the dephasing conditions. Finally, we apply the LBP method to study chiral-induced spin selectivity in proteins. While the results are preliminary, simulations show asymmetry of the transmission probability for different electron spin species.

ISBN: 9798835526512Subjects--Topical Terms:

708580
Physical chemistry.
Subjects--Index Terms:

Charge transport

Long-Range Charge Transport in Linear Molecular Chains.
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100 1 $a Lai-Liang, Francisco. $3 942395
245 1 0 $a Long-Range Charge Transport in Linear Molecular Chains.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2022
300 $a 39 p.
500 $a Source: Masters Abstracts International, Volume: 84-01.
500 $a Advisor: Segal, Dvira.
502 $a Thesis (M.Sc.)--University of Toronto (Canada), 2022.
506 $a This item must not be sold to any third party vendors.
520 $a Charge transport (CT) is the flow of charge through a medium, in this work we focus on electron CT. Due to the longer timescale of CT in longer chains, nuclear degrees of freedom must be included. In this work, we use the Landauer-B ̈uttiker probe (LBP) method to incorporate dephasing and energy exchange to the system electrons. We first present short systems of length < 1 nm to demonstrate the transition from tunneling to hopping transport mechanism. Next, we demonstrate non-trivial behaviours in high intersite tunneling energy systems. Following, we simulate longer systems up to 50 nm, showing the advantages of different transport mechanisms. We further simulate an alternating-rigidity system based on Geobacter Sulfurreducen by alternating the dephasing conditions. Finally, we apply the LBP method to study chiral-induced spin selectivity in proteins. While the results are preliminary, simulations show asymmetry of the transmission probability for different electron spin species.
590 $a School code: 0779.
650 4 $a Physical chemistry. $3 708580
650 4 $a Chemistry. $3 188628
650 4 $a Electromagnetics. $3 708560
650 4 $a Molecular chemistry. $3 468169
653 $a Charge transport
653 $a Molecular electronics
653 $a Energy exchange
690 $a 0494
690 $a 0485
690 $a 0431
690 $a 0607
710 2 $a University of Toronto (Canada). $b Chemistry. $3 886522
773 0 $t Masters Abstracts International $g 84-01.
790 $a 0779
791 $a M.Sc.
792 $a 2022
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=29069180