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kstocke1 |
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\relax |
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gezelter |
3977 |
\citation{ASHURST:1975tg} |
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\citation{Evans:1982zk} |
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\citation{ERPENBECK:1984sp} |
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\citation{MAGINN:1993hc} |
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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{ISI:000080382700030} |
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\citation{Kuang:2010uq} |
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\citation{MullerPlathe:1997xw,ISI:000080382700030,Kuang:2010uq} |
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\citation{Maginn:2010} |
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\citation{MullerPlathe:1997xw,ISI:000080382700030,Maginn:2010} |
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\citation{garde:nl2005} |
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\citation{garde:PhysRevLett2009} |
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\citation{kuang:AuThl} |
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\citation{garde:nl2005,garde:PhysRevLett2009,kuang:AuThl} |
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\citation{2012MolPh.110..691K} |
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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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\newlabel{eq:bc}{{1}{3}} |
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\newlabel{eq:bh}{{2}{3}} |
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kstocke1 |
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\citation{Vardeman2011} |
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\citation{Vardeman2011} |
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gezelter |
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\newlabel{eq:Kc}{{3}{4}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Dynamics for non-periodic systems}{4}} |
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kstocke1 |
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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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\citation{Kuang2012} |
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kstocke1 |
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\citation{kuang:AuThl,Kuang2012} |
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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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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 {3.3}Thermal conductivities}{6}} |
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\newlabel{eq:fourier}{{6}{6}} |
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\newlabel{eq:heat}{{9}{6}} |
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gezelter |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.4}Interfacial thermal conductance}{7}} |
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kstocke1 |
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\newlabel{eq:G}{{10}{7}} |
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\@writefile{toc}{\contentsline {subsection}{\numberline {3.5}Interfacial friction}{7}} |
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\newlabel{eq:Xistick}{{11}{7}} |
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\newlabel{eq:S}{{12}{7}} |
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kstocke1 |
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\citation{Kuang2010} |
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kstocke1 |
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\newlabel{eq:Xia}{{13}{8}} |
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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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kstocke1 |
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kstocke1 |
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{1}{80.25342pt}\LT@entry |
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{1}{53.69913pt}\LT@entry |
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{1}{72.96097pt}} |
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kstocke1 |
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\citation{Romer2012} |
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\citation{Zhang2005} |
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\citation{Romer2012,Zhang2005} |
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\citation{WagnerKruse} |
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\citation{Zhang2005} |
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\citation{Romer2012} |
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\citation{WagnerKruse} |
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kstocke1 |
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kstocke1 |
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{1}{80.25342pt}\LT@entry |
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{1}{53.69913pt}\LT@entry |
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{1}{72.96097pt}} |
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kstocke1 |
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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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\gdef \LT@iii {\LT@entry |
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{1}{110.31483pt}\LT@entry |
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{1}{82.6954pt}\LT@entry |
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{1}{0.0pt}} |
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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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\@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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kstocke1 |
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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 ``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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kstocke1 |
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\newlabel{table:couple}{{4}{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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kstocke1 |
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\bibcite{Vardeman2011}{{1}{2011}{{Vardeman et~al.}}{{Vardeman, Stocker, and Gezelter}}} |
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\bibcite{Barber96}{{2}{1996}{{Barber et~al.}}{{Barber, Dobkin, and Huhdanpaa}}} |
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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}}}} |
| 116 |
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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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\bibcite{vlugt:cpc2007154}{{11}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}} |
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kstocke1 |
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kstocke1 |
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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 }}{15}} |
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\providecommand*\caption@xref[2]{\@setref\relax\@undefined{#1}} |
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\newlabel{fig:VSS}{{1}{15}} |
