| 9 |
|
\citation{MAGINN:1993hc} |
| 10 |
|
\citation{Berthier:2002ij} |
| 11 |
|
\citation{Evans:2002ai} |
| 12 |
< |
\citation{Schelling:2002dp} |
| 12 |
> |
\citation{Schelling:2 002dp} |
| 13 |
|
\citation{PhysRevA.34.1449} |
| 14 |
|
\citation{JiangHao_jp802942v} |
| 15 |
< |
\citation{ASHURST:1975tg,Evans:1982zk,ERPENBECK:1984sp,MAGINN:1993hc,Berthier:2002ij,Evans:2002ai,Schelling:2002dp,PhysRevA.34.1449,JiangHao_jp802942v} |
| 15 |
> |
\citation{ASHURST:1975tg,Evans:1982zk,ERPENBECK:1984sp,MAGINN:1993hc,Berthier:2002ij,Evans:2002ai,Schelling:2 002dp,PhysRevA.34.1449,JiangHao_jp802942v} |
| 16 |
|
\citation{MullerPlathe:1997xw} |
| 17 |
|
\citation{ISI:000080382700030} |
| 18 |
< |
\citation{Kuang:2010uq} |
| 19 |
< |
\citation{MullerPlathe:1997xw,ISI:000080382700030,Kuang:2010uq} |
| 18 |
> |
\citation{Kuang2010} |
| 19 |
> |
\citation{MullerPlathe:1997xw,ISI:000080382700030,Kuang2010} |
| 20 |
|
\citation{Maginn:2010} |
| 21 |
|
\citation{MullerPlathe:1997xw,ISI:000080382700030,Maginn:2010} |
| 22 |
|
\citation{garde:nl2005} |
| 23 |
|
\citation{garde:PhysRevLett2009} |
| 24 |
|
\citation{kuang:AuThl} |
| 25 |
|
\citation{garde:nl2005,garde:PhysRevLett2009,kuang:AuThl} |
| 26 |
< |
\citation{2012MolPh.110..691K} |
| 27 |
< |
\citation{2012MolPh.110..691K} |
| 26 |
> |
\citation{Kuang2012} |
| 27 |
> |
\citation{Kuang2012} |
| 28 |
|
\@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}} |
| 29 |
|
\@writefile{toc}{\contentsline {section}{\numberline {2}Velocity Shearing and Scaling (VSS) for non-periodic systems}{2}} |
| 30 |
< |
\newlabel{eq:bc}{{1}{3}} |
| 31 |
< |
\newlabel{eq:bh}{{2}{3}} |
| 32 |
< |
\citation{Vardeman2011} |
| 33 |
< |
\citation{Vardeman2011} |
| 30 |
> |
\@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 }}{3}} |
| 31 |
> |
\providecommand*\caption@xref[2]{\@setref\relax\@undefined{#1}} |
| 32 |
> |
\newlabel{fig:VSS}{{1}{3}} |
| 33 |
> |
\newlabel{eq:bc}{{1}{4}} |
| 34 |
> |
\newlabel{eq:bh}{{2}{4}} |
| 35 |
|
\newlabel{eq:Kc}{{3}{4}} |
| 36 |
|
\newlabel{eq:Kh}{{4}{4}} |
| 37 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Dynamics for non-periodic systems}{4}} |
| 38 |
< |
\citation{Bedrov:2000} |
| 38 |
< |
\citation{Kuang2010} |
| 39 |
< |
\citation{Bedrov:2000,Kuang2010} |
| 37 |
> |
\citation{openmd} |
| 38 |
> |
\citation{openmd} |
| 39 |
|
\citation{PhysRevB.59.3527} |
| 40 |
|
\citation{PhysRevB.59.3527} |
| 41 |
+ |
\citation{Bedrov:2000} |
| 42 |
+ |
\citation{Bedrov:2000,Kuang2010} |
| 43 |
|
\citation{TraPPE-UA.alkanes} |
| 44 |
|
\citation{TraPPE-UA.alkanes} |
| 44 |
– |
\citation{Kuang2012} |
| 45 |
|
\citation{kuang:AuThl,Kuang2012} |
| 46 |
+ |
\@writefile{toc}{\contentsline {section}{\numberline {3}Computational Details}{5}} |
| 47 |
+ |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Force field parameters}{5}} |
| 48 |
|
\citation{vlugt:cpc2007154} |
| 49 |
|
\citation{vlugt:cpc2007154} |
| 50 |
|
\citation{hautman:4994} |
| 51 |
|
\citation{hautman:4994} |
| 52 |
< |
\@writefile{toc}{\contentsline {section}{\numberline {3}Computational Details}{5}} |
| 53 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Simulation protocol}{5}} |
| 54 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Force field parameters}{5}} |
| 55 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Thermal conductivities}{6}} |
| 56 |
< |
\newlabel{eq:fourier}{{6}{6}} |
| 57 |
< |
\newlabel{eq:Q}{{7}{6}} |
| 58 |
< |
\newlabel{eq:lambda}{{8}{6}} |
| 59 |
< |
\newlabel{eq:heat}{{9}{6}} |
| 52 |
> |
\citation{Vardeman2011} |
| 53 |
> |
\citation{Vardeman2011} |
| 54 |
> |
\citation{packmol} |
| 55 |
> |
\citation{packmol} |
| 56 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Simulation protocol}{6}} |
| 57 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Thermal conductivities}{7}} |
| 58 |
> |
\newlabel{eq:Q}{{5}{7}} |
| 59 |
> |
\newlabel{eq:lambda}{{6}{7}} |
| 60 |
> |
\newlabel{eq:heat}{{7}{7}} |
| 61 |
|
\@writefile{toc}{\contentsline {subsection}{\numberline {3.4}Interfacial thermal conductance}{7}} |
| 62 |
< |
\newlabel{eq:G}{{10}{7}} |
| 63 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.5}Interfacial friction}{7}} |
| 64 |
< |
\newlabel{eq:Xistick}{{11}{7}} |
| 65 |
< |
\newlabel{eq:S}{{12}{7}} |
| 66 |
< |
\citation{Kuang2010} |
| 67 |
< |
\newlabel{eq:Xia}{{13}{8}} |
| 68 |
< |
\newlabel{eq:Xibc}{{14}{8}} |
| 69 |
< |
\newlabel{eq:Xieff}{{15}{8}} |
| 70 |
< |
\newlabel{eq:tau}{{16}{8}} |
| 71 |
< |
\@writefile{toc}{\contentsline {section}{\numberline {4}Tests and Applications}{8}} |
| 72 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.1}Thermal conductivities}{8}} |
| 62 |
> |
\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces A gold nanoparticle with a radius of 20 \r A$\tmspace +\thinmuskip {.1667em}$ solvated in TraPPE-UA hexane. A thermal flux is applied between the nanoparticle and an outer shell of solvent.\relax }}{8}} |
| 63 |
> |
\newlabel{fig:NP20}{{2}{8}} |
| 64 |
> |
\newlabel{eq:RK}{{8}{9}} |
| 65 |
> |
\newlabel{eq:Rtotal}{{9}{9}} |
| 66 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.5}Interfacial rotational friction}{9}} |
| 67 |
> |
\newlabel{eq:Xisphere}{{10}{9}} |
| 68 |
> |
\@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces A gold prolate ellipsoid of length 65 \r A$\tmspace +\thinmuskip {.1667em}$ and width 25 \r A$\tmspace +\thinmuskip {.1667em}$ solvated by TraPPE-UA hexane. An angular momentum flux is applied between the ellipsoid and an outer shell of solvent.\relax }}{10}} |
| 69 |
> |
\newlabel{fig:E25-75}{{3}{10}} |
| 70 |
> |
\citation{Kuang2012} |
| 71 |
> |
\citation{Zwanzig} |
| 72 |
> |
\citation{Zwanzig} |
| 73 |
> |
\newlabel{eq:S}{{11}{11}} |
| 74 |
> |
\newlabel{eq:Xia}{{12}{11}} |
| 75 |
> |
\newlabel{eq:Xibc}{{13}{11}} |
| 76 |
> |
\newlabel{eq:Xieff}{{14}{11}} |
| 77 |
> |
\newlabel{eq:tau}{{15}{11}} |
| 78 |
|
\gdef \LT@i {\LT@entry |
| 79 |
< |
{1}{80.25342pt}\LT@entry |
| 80 |
< |
{1}{53.69913pt}\LT@entry |
| 81 |
< |
{1}{72.96097pt}} |
| 82 |
< |
\citation{Romer2012} |
| 79 |
> |
{1}{69.5093pt}\LT@entry |
| 80 |
> |
{1}{51.0pt}\LT@entry |
| 81 |
> |
{1}{58.6495pt}} |
| 82 |
> |
\citation{Kuang2010} |
| 83 |
> |
\@writefile{toc}{\contentsline {section}{\numberline {4}Tests and Applications}{12}} |
| 84 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.1}Thermal conductivities}{12}} |
| 85 |
> |
\@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.}}{12}} |
| 86 |
> |
\newlabel{table:goldTC}{{1}{12}} |
| 87 |
|
\citation{Zhang2005} |
| 76 |
– |
\citation{Romer2012,Zhang2005} |
| 77 |
– |
\citation{WagnerKruse} |
| 78 |
– |
\citation{WagnerKruse} |
| 88 |
|
\citation{Zhang2005} |
| 89 |
|
\citation{Romer2012} |
| 90 |
+ |
\citation{Romer2012} |
| 91 |
|
\citation{WagnerKruse} |
| 92 |
+ |
\citation{WagnerKruse} |
| 93 |
|
\gdef \LT@ii {\LT@entry |
| 94 |
< |
{1}{80.25342pt}\LT@entry |
| 95 |
< |
{1}{53.69913pt}\LT@entry |
| 96 |
< |
{1}{72.96097pt}} |
| 97 |
< |
\@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}} |
| 98 |
< |
\newlabel{table:goldTC}{{1}{9}} |
| 99 |
< |
\@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}} |
| 94 |
> |
{1}{81.01138pt}\LT@entry |
| 95 |
> |
{1}{51.0pt}\LT@entry |
| 96 |
> |
{1}{58.6495pt}} |
| 97 |
> |
\citation{Romer2012,Zhang2005} |
| 98 |
> |
\citation{WagnerKruse} |
| 99 |
> |
\@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.}}{13}} |
| 100 |
> |
\newlabel{table:waterTC}{{2}{13}} |
| 101 |
|
\gdef \LT@iii {\LT@entry |
| 102 |
|
{1}{110.31483pt}\LT@entry |
| 103 |
< |
{1}{82.6954pt}\LT@entry |
| 103 |
> |
{1}{71.7394pt}\LT@entry |
| 104 |
|
{1}{0.0pt}} |
| 105 |
< |
\newlabel{table:waterTC}{{2}{10}} |
| 106 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Interfacial thermal conductance}{10}} |
| 107 |
< |
\@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}} |
| 108 |
< |
\newlabel{table:interfacialconductance}{{3}{10}} |
| 105 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Interfacial thermal conductance}{14}} |
| 106 |
> |
\@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 Au(111) interface in TraPPE-UA hexane.}}{14}} |
| 107 |
> |
\newlabel{table:G}{{3}{14}} |
| 108 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.3}Interfacial friction}{14}} |
| 109 |
|
\gdef \LT@iv {\LT@entry |
| 110 |
|
{1}{96.74344pt}\LT@entry |
| 111 |
|
{1}{92.00313pt}\LT@entry |
| 112 |
< |
{1}{74.65077pt}\LT@entry |
| 113 |
< |
{1}{74.65077pt}\LT@entry |
| 112 |
> |
{1}{64.79945pt}\LT@entry |
| 113 |
> |
{1}{64.79945pt}\LT@entry |
| 114 |
> |
{1}{64.79945pt}\LT@entry |
| 115 |
|
{1}{64.43709pt}} |
| 116 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.3}Interfacial friction}{11}} |
| 117 |
< |
\@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}} |
| 118 |
< |
\newlabel{table:couple}{{4}{11}} |
| 106 |
< |
\@writefile{toc}{\contentsline {section}{\numberline {5}Discussion}{11}} |
| 116 |
> |
\@writefile{lot}{\contentsline {table}{\numberline {4}{\ignorespaces Comparison of rotational friction coefficients under ideal ``slip'' ($\Xi ^{rr}_{\mathit {slip}}$) and ``stick'' ($\Xi ^{rr}_{\mathit {stick}}$) conditions and effective ($\Xi ^{rr}_{\mathit {eff}}$) rotational friction coefficients of gold nanostructures solvated in TraPPE-UA hexane at 230 K. The ellipsoid is oriented with the long axis along the $z$ direction.}}{15}} |
| 117 |
> |
\newlabel{table:couple}{{4}{15}} |
| 118 |
> |
\@writefile{toc}{\contentsline {section}{\numberline {5}Discussion}{16}} |
| 119 |
|
\bibdata{acs-nonperiodicVSS,nonperiodicVSS} |
| 120 |
< |
\bibcite{Vardeman2011}{{1}{2011}{{Vardeman et~al.}}{{Vardeman, Stocker, and Gezelter}}} |
| 121 |
< |
\bibcite{Barber96}{{2}{1996}{{Barber et~al.}}{{Barber, Dobkin, and Huhdanpaa}}} |
| 122 |
< |
\bibcite{EDELSBRUNNER:1994oq}{{3}{1994}{{Edelsbrunner and Mucke}}{{Edelsbrunner, and Mucke}}} |
| 123 |
< |
\bibcite{openmd}{{4}{}{{Gezelter et~al.}}{{Gezelter, Kuang, Marr, Stocker, Li, Vardeman, Lin, Fennell, Sun, Daily, Zheng, and Meineke}}} |
| 124 |
< |
\bibcite{Kuang2012}{{5}{2012}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 125 |
< |
\bibcite{Bedrov:2000}{{6}{2000}{{Bedrov and Smith}}{{Bedrov, and Smith}}} |
| 126 |
< |
\bibcite{Kuang2010}{{7}{2010}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 127 |
< |
\bibcite{PhysRevB.59.3527}{{8}{1999}{{Qi et~al.}}{{Qi, \c {C}a\v {g}in, Kimura, and {Goddard III}}}} |
| 128 |
< |
\bibcite{TraPPE-UA.alkanes}{{9}{1998}{{Martin and Siepmann}}{{Martin, and Siepmann}}} |
| 129 |
< |
\bibcite{kuang:AuThl}{{10}{2011}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 130 |
< |
\bibcite{vlugt:cpc2007154}{{11}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}} |
| 131 |
< |
\bibcite{hautman:4994}{{12}{1989}{{Hautman and Klein}}{{Hautman, and Klein}}} |
| 132 |
< |
\mciteSetMaxCount{main}{bibitem}{12} |
| 120 |
> |
\bibcite{ASHURST:1975tg}{{1}{1975}{{Ashurst and Hoover}}{{Ashurst, and Hoover}}} |
| 121 |
> |
\bibcite{Evans:1982zk}{{2}{1982}{{Evans}}{{}}} |
| 122 |
> |
\bibcite{ERPENBECK:1984sp}{{3}{1984}{{Erpenbeck}}{{}}} |
| 123 |
> |
\bibcite{MAGINN:1993hc}{{4}{1993}{{Maginn et~al.}}{{Maginn, Bell, and Theodorou}}} |
| 124 |
> |
\bibcite{Berthier:2002ij}{{5}{2002}{{Berthier and Barrat}}{{Berthier, and Barrat}}} |
| 125 |
> |
\bibcite{Evans:2002ai}{{6}{2002}{{Evans and Searles}}{{Evans, and Searles}}} |
| 126 |
> |
\bibcite{PhysRevA.34.1449}{{7}{1986}{{Evans}}{{}}} |
| 127 |
> |
\bibcite{JiangHao_jp802942v}{{8}{2008}{{Jiang et~al.}}{{Jiang, Myshakin, Jordan, and Warzinski}}} |
| 128 |
> |
\bibcite{MullerPlathe:1997xw}{{9}{1997}{{M\"{u}ller-Plathe}}{{}}} |
| 129 |
> |
\bibcite{ISI:000080382700030}{{10}{1999}{{M\"{u}ller-Plathe}}{{}}} |
| 130 |
> |
\bibcite{Kuang2010}{{11}{2010}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 131 |
> |
\bibcite{Maginn:2010}{{12}{2010}{{Tenney and Maginn}}{{Tenney, and Maginn}}} |
| 132 |
> |
\bibcite{garde:nl2005}{{13}{2005}{{Patel et~al.}}{{Patel, Garde, and Keblinski}}} |
| 133 |
> |
\bibcite{garde:PhysRevLett2009}{{14}{2009}{{Shenogina et~al.}}{{Shenogina, Godawat, Keblinski, and Garde}}} |
| 134 |
> |
\bibcite{kuang:AuThl}{{15}{2011}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 135 |
> |
\bibcite{Kuang2012}{{16}{2012}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 136 |
> |
\bibcite{openmd}{{17}{}{{Gezelter et~al.}}{{Gezelter, Kuang, Marr, Stocker, Li, Vardeman, Lin, Fennell, Sun, Daily, Zheng, and Meineke}}} |
| 137 |
> |
\bibcite{PhysRevB.59.3527}{{18}{1999}{{Qi et~al.}}{{Qi, \c {C}a\v {g}in, Kimura, and {Goddard III}}}} |
| 138 |
> |
\bibcite{Bedrov:2000}{{19}{2000}{{Bedrov and Smith}}{{Bedrov, and Smith}}} |
| 139 |
> |
\bibcite{TraPPE-UA.alkanes}{{20}{1998}{{Martin and Siepmann}}{{Martin, and Siepmann}}} |
| 140 |
> |
\bibcite{vlugt:cpc2007154}{{21}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}} |
| 141 |
> |
\bibcite{hautman:4994}{{22}{1989}{{Hautman and Klein}}{{Hautman, and Klein}}} |
| 142 |
> |
\bibcite{Zwanzig}{{23}{1974}{{Hu and Zwanzig}}{{Hu, and Zwanzig}}} |
| 143 |
> |
\bibcite{Zhang2005}{{24}{2005}{{Zhang et~al.}}{{Zhang, Lussetti, de~Souza, and M\"{u}ller-Plathe}}} |
| 144 |
> |
\bibcite{Romer2012}{{25}{2012}{{R{\"o}mer et~al.}}{{R{\"o}mer, Lervik, and Bresme}}} |
| 145 |
> |
\bibcite{WagnerKruse}{{26}{1998}{{Wagner and Kruse}}{{Wagner, and Kruse}}} |
| 146 |
> |
\mciteSetMaxCount{main}{bibitem}{26} |
| 147 |
|
\mciteSetMaxCount{main}{subitem}{1} |
| 148 |
|
\mciteSetMaxWidth{main}{bibitem}{786432} |
| 149 |
|
\mciteSetMaxWidth{main}{subitem}{0} |
| 124 |
– |
\@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}} |
| 125 |
– |
\providecommand*\caption@xref[2]{\@setref\relax\@undefined{#1}} |
| 126 |
– |
\newlabel{fig:VSS}{{1}{15}} |
