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\citation{Wilson:2002uq} |
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\citation{Henz2007} |
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\citation{Badia1996:2} |
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\citation{Henz2007} |
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\@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}} |
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\@writefile{toc}{\contentsline {section}{\numberline {2}Interfacial Thermal Conductance of Metallic Nanoparticles}{2}} |
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\@writefile{toc}{\contentsline {section}{\numberline {3}Structure of Self-Assembled Monolayers on Nanoparticles}{2}} |
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\@writefile{toc}{\contentsline {section}{\numberline {4}Non-Periodic Velocity Shearing and Scaling RNEMD Methodology}{3}} |
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\citation{PhysRevB.59.3527} |
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\citation{PhysRevB.59.3527} |
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\citation{TraPPE-UA.alkanes} |
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\citation{TraPPE-UA.alkanes} |
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\citation{vlugt:cpc2007154} |
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\citation{vlugt:cpc2007154} |
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\citation{hautman:4994} |
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\citation{hautman:4994} |
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\@writefile{toc}{\contentsline {section}{\numberline {5}Calculating Transport Properties from Non-Periodic VSS-RNEMD}{4}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {5.1}Interfacial Thermal Conductance}{4}} |
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\@writefile{toc}{\contentsline {section}{\numberline {6}Computational Details}{4}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {6.1}Force Fields}{4}} |
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\citation{Badia1996:2} |
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\citation{packmol} |
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\citation{packmol} |
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\citation{Vardeman2011} |
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\citation{Vardeman2011} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {6.2}Simulation Protocol}{5}} |
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\@writefile{toc}{\contentsline {section}{\numberline {7}Interfacial Thermal Conductance}{6}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {7.1}Effect of Particle Size}{6}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {7.2}Effect of Ligand Chain Length}{6}} |
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\@writefile{toc}{\contentsline {section}{\numberline {8}Mechanisms for Heat Transfer}{6}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {8.1}Corrugation of Particle Surface}{6}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Interfacial thermal conductance ($G$) and corrugation values for 4 sizes of solvated nanoparticles that are bare or protected with a 50\% coverage of C$_{4}$, C$_{8}$, or C$_{12}$ alkanethiolate ligands.\relax }}{7}} |
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\newlabel{fig:NPthiols_Gcombo}{{1}{7}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces Computed solvent escape rates, ligand orientational P$_2$ values, and interfacial solvent orientational $P_2$ values for 4 sizes of solvated nanoparticles that are bare or protected with a 50\% coverage of C$_{4}$, C$_{8}$, or C$_{12}$ alkanethiolate ligands.\relax }}{8}} |
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\newlabel{fig:NPthiols_combo}{{2}{8}} |
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\citation{Henz2007} |
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\citation{Steinhardt1983} |
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\@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces Fraction of gold atoms with fcc ordering as a function of radius for a 10 \r A\ radius nanoparticle. The decreased fraction of fcc ordered atoms in ligand-protected nanoparticles relative to bare particles indicates restructuring of the nanoparticle surface by the thiolate sulfur atoms.\relax }}{10}} |
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\newlabel{fig:Corrugation}{{3}{10}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {8.2}Mobility of Interfacial Solvent}{11}} |
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\newlabel{eq:mobility}{{7}{11}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {8.3}Orientation of Ligand Chains}{12}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {8.4}Orientation of Interfacial Solvent}{12}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {4}{\ignorespaces The two extreme cases of ligand orientation relative to the nanoparticle surface: the ligand completely outstretched ($\qopname \relax o{cos}{(\theta )} = -1$) and the ligand fully lying down on the particle surface ($\qopname \relax o{cos}{(\theta )} = 0$).\relax }}{13}} |
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\newlabel{fig:NP_pAngle}{{4}{13}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {8.5}Solvent Penetration of Ligand Layer}{14}} |
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\@writefile{lof}{\contentsline {figure}{\numberline {5}{\ignorespaces Radial hexane density profiles for 25 \r A\ radius nanoparticles with no ligands (circles), C$_{4}$ ligands (squares), C$_{8}$ ligands (triangles), and C$_{12}$ ligands (diamonds). As ligand chain length increases, the nearby solvent is excluded from the ligand layer. Some solvent is present inside the particle $r_{max}$ location due to faceting of the nanoparticle surface.\relax }}{15}} |
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\newlabel{fig:hex_density}{{5}{15}} |
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\@writefile{toc}{\contentsline {section}{\numberline {9}Discussion}{16}} |
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\bibdata{acs-NPthiols,NPthiols} |
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\bibcite{Wilson:2002uq}{{1}{2002}{{Wilson et~al.}}{{Wilson, Hu, Cahill, and Braun}}} |
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\bibcite{Badia1996:2}{{2}{1996}{{Badia et~al.}}{{Badia, Singh, Demers, Cuccia, Brown, and Lennox}}} |
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\bibcite{Badia1996}{{3}{1996}{{Badia et~al.}}{{Badia, Gao, Singh, Demers, Cuccia, and Reven}}} |
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\bibcite{Henz2007}{{4}{2007}{{Henz and Zachairah}}{{Henz, and Zachairah}}} |
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\bibcite{Badia1997:2}{{5}{1997}{{Badia et~al.}}{{Badia, Demers, Dickinson, Morin, Lennox, and Reven}}} |
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\bibcite{Badia1997}{{6}{2012}{{Badia et~al.}}{{Badia, Cuccia, Demers, Morin, and Lennox}}} |
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\bibcite{Badia2000}{{7}{2000}{{Badia et~al.}}{{Badia, Lennox, and Reven}}} |
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\bibcite{PhysRevB.59.3527}{{8}{1999}{{Qi et~al.}}{{Qi, \c {C}a\v {g}in, Kimura, and {Goddard III}}}} |
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\bibcite{TraPPE-UA.alkanes}{{9}{1998}{{Martin and Siepmann}}{{Martin, and Siepmann}}} |
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\bibcite{vlugt:cpc2007154}{{10}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}} |
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\bibcite{hautman:4994}{{11}{1989}{{Hautman and Klein}}{{Hautman, and Klein}}} |
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\bibcite{packmol}{{12}{2009}{{Mart\'{\i }nez et~al.}}{{Mart\'{\i }nez, Andrade, Birgin, and Mart\'{\i }nez}}} |
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\bibcite{Vardeman2011}{{13}{2011}{{Vardeman et~al.}}{{Vardeman, Stocker, and Gezelter}}} |
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