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\citation{Evans:2002ai} |
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\citation{Schelling:2002dp} |
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\citation{PhysRevA.34.1449} |
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\citation{JiangHao_jp802942v} |
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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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\citation{MullerPlathe:1997xw} |
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\citation{kuang:AuThl} |
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\citation{2012MolPh.110..691K} |
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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 {subsection}{\numberline {2.1}Dynamics for non-periodic systems}{4}} |
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\citation{Bedrov:2000} |
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\citation{Kuang2010} |
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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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kstocke1 |
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\@writefile{toc}{\contentsline {section}{\numberline {3}Computational Details}{5}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Simulation protocol}{5}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Force field parameters}{5}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.4}Interfacial thermal conductance}{7}} |
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\citation{Kuang2010} |
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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{Zhang2005} |
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\citation{WagnerKruse} |
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{1}{72.96097pt}} |
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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.}}{9}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Interfacial thermal conductance}{10}} |
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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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\newlabel{table:interfacialconductance}{{3}{10}} |
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kstocke1 |
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\@writefile{lot}{\contentsline {table}{\numberline {4}{\ignorespaces Comparison of rotational friction coefficients under ideal ``stick'' conditions ($\Xi ^{rr}_{\mathit {stick}}$) calculated via Stokes' and Perrin's laws 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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\@writefile{toc}{\contentsline {section}{\numberline {5}Discussion}{11}} |
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kstocke1 |
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\bibdata{acs-nonperiodicVSS,nonperiodicVSS} |
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\bibcite{EDELSBRUNNER:1994oq}{{3}{1994}{{Edelsbrunner and Mucke}}{{Edelsbrunner, and Mucke}}} |
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\bibcite{openmd}{{4}{}{{Gezelter et~al.}}{{Gezelter, Kuang, Marr, Stocker, Li, Vardeman, Lin, Fennell, Sun, Daily, Zheng, and Meineke}}} |
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\bibcite{Kuang2012}{{5}{2012}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
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\bibcite{Bedrov:2000}{{6}{2000}{{Bedrov and Smith}}{{Bedrov, and Smith}}} |
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\bibcite{Kuang2010}{{7}{2010}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
115 |
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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}}} |
117 |
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\bibcite{kuang:AuThl}{{10}{2011}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
118 |
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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 }}{15}} |
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\newlabel{fig:VSS}{{1}{15}} |