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gezelter |
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\citation{Evans:1982zk} |
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\citation{ASHURST:1975tg,Evans:1982zk,ERPENBECK:1984sp,MAGINN:1993hc,Berthier:2002ij,Evans:2002ai,Schelling:2002dp,PhysRevA.34.1449,JiangHao_jp802942v} |
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gezelter |
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\@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}} |
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\@writefile{toc}{\contentsline {section}{\numberline {2}Velocity Shearing and Scaling (VSS) for non-periodic systems}{2}} |
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gezelter |
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\@writefile{toc}{\contentsline {section}{\numberline {3}Computational Details}{4}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Dynamics for non-periodic systems}{4}} |
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\citation{Bedrov:2000,Kuang2010} |
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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{kuang:AuThl,Kuang2012} |
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\citation{vlugt:cpc2007154} |
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\citation{hautman:4994} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Simulation protocol}{5}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Force field parameters}{5}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.5}Interfacial thermal conductance}{6}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.6}Interfacial friction}{7}} |
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\@writefile{toc}{\contentsline {section}{\numberline {4}Tests and Applications}{8}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {4.1}Thermal conductivities}{8}} |
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\citation{WagnerKruse} |
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\@writefile{lot}{\contentsline {table}{\numberline {1}{\ignorespaces Calculated thermal conductivity of a crystalline gold nanoparticle of radius 40 \r A. Calculations were performed at 300 K and ambient density. Gold-gold interactions are described by the Quantum Sutton-Chen potential.}}{9}} |
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\newlabel{table:goldTC}{{1}{9}} |
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\@writefile{lot}{\contentsline {table}{\numberline {2}{\ignorespaces Calculated thermal conductivity of a cluster of 6912 SPC/E water molecules. Calculations were performed at 300 K and 5 atm.}}{10}} |
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\newlabel{table:waterTC}{{2}{10}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Interfacial thermal conductance}{10}} |
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kstocke1 |
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\@writefile{lot}{\contentsline {table}{\numberline {3}{\ignorespaces Calculated interfacial thermal conductance ($G$) values for gold nanoparticles of varying radii solvated in explicit TraPPE-UA hexane. The nanoparticle $G$ values are compared to previous results for a gold slab in TraPPE-UA hexane, revealing increased interfacial thermal conductance for non-planar interfaces.}}{10}} |
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{1}{64.43709pt}} |
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gezelter |
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\@writefile{toc}{\contentsline {subsection}{\numberline {4.3}Interfacial friction}{11}} |
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kstocke1 |
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\@writefile{lot}{\contentsline {table}{\numberline {4}{\ignorespaces Comparison of rotational friction coefficients under ideal ``slip'' ($\Xi ^{rr}_{\mathit {slip}}$) and ``stick'' conditions ($\Xi ^{rr}_{\mathit {stick}}$) and effective rotational friction coefficients ($\Xi ^{rr}_{\mathit {eff}}$) of gold nanostructures solvated in TraPPE-UA hexane at 230 K. The ellipsoid is oriented with the long axis along the $z$ direction.}}{11}} |
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kstocke1 |
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\@writefile{toc}{\contentsline {section}{\numberline {5}Discussion}{12}} |
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kstocke1 |
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\bibdata{acs-nonperiodicVSS,nonperiodicVSS} |
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kstocke1 |
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\bibcite{ASHURST:1975tg}{{1}{1975}{{Ashurst and Hoover}}{{Ashurst, and Hoover}}} |
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\bibcite{MAGINN:1993hc}{{4}{1993}{{Maginn et~al.}}{{Maginn, Bell, and Theodorou}}} |
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\bibcite{Berthier:2002ij}{{5}{2002}{{Berthier and Barrat}}{{Berthier, and Barrat}}} |
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\bibcite{Evans:2002ai}{{6}{2002}{{Evans and Searles}}{{Evans, and Searles}}} |
| 116 |
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| 117 |
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| 121 |
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| 128 |
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| 129 |
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\bibcite{PhysRevB.59.3527}{{20}{1999}{{Qi et~al.}}{{Qi, \c {C}a\v {g}in, Kimura, and {Goddard III}}}} |
| 130 |
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\bibcite{TraPPE-UA.alkanes}{{21}{1998}{{Martin and Siepmann}}{{Martin, and Siepmann}}} |
| 131 |
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\bibcite{vlugt:cpc2007154}{{22}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}} |
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| 134 |
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\bibcite{Zhang2005}{{25}{2005}{{Zhang et~al.}}{{Zhang, Lussetti, de~Souza, and M\"{u}ller-Plathe}}} |
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kstocke1 |
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\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Schematics of periodic (left) and non-periodic (right) Velocity Shearing and Scaling RNEMD. A kinetic energy or momentum flux is applied from region B to region A. Thermal gradients are depicted by a color gradient. Linear or angular velocity gradients are shown as arrows.\relax }}{16}} |
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