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Reverse Non-Equilibrium Molecular Dy...

Shavalier, Sydney A.

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Reverse Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport Through Functionalized Gold Interfaces.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Reverse Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport Through Functionalized Gold Interfaces./
Author:	Shavalier, Sydney A.
Published:	Ann Arbor : ProQuest Dissertations & Theses, : 2024,
Description:	185 p.
Notes:	Source: Dissertations Abstracts International, Volume: 85-12, Section: B.
Contained By:	Dissertations Abstracts International85-12B.
Subject:	Physical chemistry. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=31147011
ISBN:	9798382731971

Reverse Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport Through Functionalized Gold Interfaces.
Shavalier, Sydney A.

Reverse Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport Through Functionalized Gold Interfaces. - Ann Arbor : ProQuest Dissertations & Theses, 2024 - 185 p.

Source: Dissertations Abstracts International, Volume: 85-12, Section: B.

Thesis (Ph.D.)--University of Notre Dame, 2024.

In this dissertation, I present work in performing reverse non-equilibrium molecular dynamics simulations of heat transfer through complex metal/ligand/solvent interfaces. More specifically, I characterize heat transfer through gold interfaces that are functionalized with anti-aggregation agents. The effects of gold facet, curvature, size, polarizability, and ligand identity and density on the interfacial thermal conductance (G) are examined. I also explore the effects of ligand choice on the solvent thermal conductivity (λ).Simulations of solvated gold functionalized with sodium citrate are explored in Chapter 2. The binding preferences of citrate were found to depend on gold curvature more than polarizability. The solvent conductivity was determined to be water-dominated, as the conductivity in citrate-containing systems was nearly identical to those of pristine gold solvated in water. Interestingly, the dependence of G on polarizability was found to vary depending on the morphology of the particle.In Chapter 3, the ligand of interest was a low molecular weight thiolated polyethylene glycol (PEG). There was a significant increase in G compared to the citrate-capped interfaces, indicating that strong metal-to-ligand and ligand-to-solvent coupling are likely responsible. Here, conductance was not affected by polarizability of the gold surface or the morphology of the particle, as the ligand-involved coupling appeared to dominate these factors.Chapter 4 examines thermal transport through interfaces functionalized with cetyl trimethylammonium bromide (CTAB) or (16-mercaptohexadecyl) trimethylammonium bromide (MTAB). The link between increased conductance and strong ligand-involved coupling was further observed, as the CTAB-capped systems had much lower conductance values than any other system studied. With only strong metal-to-ligand coupling available in the MTAB systems, the conductance here was higher than in CTAB systems, but lower than in systems where the ligand (such as thiolated PEG) could strongly couple with both the metal and the solvent.Finally, Chapter 5 details simulation studies for a different project in collaboration with experimental researchers. The binding behaviors of different PFAS molecules on a graphene surface were investigated. The five PFAS molecules (Tf, PFES, PFBS, PFHxS, and PFOS) were found to bind to graphene in different fractions via their oxygen and terminal fluorine atoms, as well as their centers of mass. Nearly all of the non-ultrashort solute molecules were bonded to the graphene via their terminal fluorine atoms.

ISBN: 9798382731971Subjects--Topical Terms:

1981412
Physical chemistry.
Subjects--Index Terms:

Gold nanoparticles

Reverse Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport Through Functionalized Gold Interfaces.
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245 1 0 $a Reverse Non-Equilibrium Molecular Dynamics Simulations of Thermal Transport Through Functionalized Gold Interfaces.
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500 $a Source: Dissertations Abstracts International, Volume: 85-12, Section: B.
500 $a Advisor: Gezelter, J. Daniel.
502 $a Thesis (Ph.D.)--University of Notre Dame, 2024.
520 $a In this dissertation, I present work in performing reverse non-equilibrium molecular dynamics simulations of heat transfer through complex metal/ligand/solvent interfaces. More specifically, I characterize heat transfer through gold interfaces that are functionalized with anti-aggregation agents. The effects of gold facet, curvature, size, polarizability, and ligand identity and density on the interfacial thermal conductance (G) are examined. I also explore the effects of ligand choice on the solvent thermal conductivity (λ).Simulations of solvated gold functionalized with sodium citrate are explored in Chapter 2. The binding preferences of citrate were found to depend on gold curvature more than polarizability. The solvent conductivity was determined to be water-dominated, as the conductivity in citrate-containing systems was nearly identical to those of pristine gold solvated in water. Interestingly, the dependence of G on polarizability was found to vary depending on the morphology of the particle.In Chapter 3, the ligand of interest was a low molecular weight thiolated polyethylene glycol (PEG). There was a significant increase in G compared to the citrate-capped interfaces, indicating that strong metal-to-ligand and ligand-to-solvent coupling are likely responsible. Here, conductance was not affected by polarizability of the gold surface or the morphology of the particle, as the ligand-involved coupling appeared to dominate these factors.Chapter 4 examines thermal transport through interfaces functionalized with cetyl trimethylammonium bromide (CTAB) or (16-mercaptohexadecyl) trimethylammonium bromide (MTAB). The link between increased conductance and strong ligand-involved coupling was further observed, as the CTAB-capped systems had much lower conductance values than any other system studied. With only strong metal-to-ligand coupling available in the MTAB systems, the conductance here was higher than in CTAB systems, but lower than in systems where the ligand (such as thiolated PEG) could strongly couple with both the metal and the solvent.Finally, Chapter 5 details simulation studies for a different project in collaboration with experimental researchers. The binding behaviors of different PFAS molecules on a graphene surface were investigated. The five PFAS molecules (Tf, PFES, PFBS, PFHxS, and PFOS) were found to bind to graphene in different fractions via their oxygen and terminal fluorine atoms, as well as their centers of mass. Nearly all of the non-ultrashort solute molecules were bonded to the graphene via their terminal fluorine atoms.
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653 $a Gold nanoparticles
653 $a Heat transfer
653 $a Molecular dynamics
653 $a Sodium citrate
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690 $a 0565
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710 2 $a University of Notre Dame. $b Chemistry and Biochemistry. $3 3170769
773 0 $t Dissertations Abstracts International $g 85-12B.
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