| 3 |
|
\providecommand{\mciteSetMaxWidth}[3]{\relax} |
| 4 |
|
\providecommand{\mciteSetMaxCount}[3]{\relax} |
| 5 |
|
\bibstyle{achemso} |
| 6 |
+ |
\citation{Vardeman2011} |
| 7 |
+ |
\citation{Vardeman2011} |
| 8 |
+ |
\citation{Kuang2012} |
| 9 |
+ |
\citation{Kuang2012} |
| 10 |
+ |
\citation{openmd} |
| 11 |
+ |
\citation{openmd} |
| 12 |
|
\@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}} |
| 13 |
|
\@writefile{toc}{\contentsline {section}{\numberline {2}Methodology}{2}} |
| 14 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Force field parameters}{2}} |
| 15 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {2.2}Dynamics for non-periodic systems}{2}} |
| 16 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {2.3}VSS-RNEMD for non-periodic systems}{3}} |
| 14 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Dynamics for non-periodic systems}{2}} |
| 15 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {2.2}VSS-RNEMD for non-periodic systems}{2}} |
| 16 |
> |
\citation{Bedrov:2000} |
| 17 |
> |
\citation{Kuang2010} |
| 18 |
> |
\citation{Bedrov:2000,Kuang2010} |
| 19 |
|
\newlabel{eq:bc}{{1}{3}} |
| 20 |
|
\newlabel{eq:bh}{{2}{3}} |
| 21 |
|
\newlabel{eq:Kc}{{3}{3}} |
| 22 |
|
\newlabel{eq:Kh}{{4}{3}} |
| 23 |
+ |
\citation{PhysRevB.59.3527} |
| 24 |
+ |
\citation{PhysRevB.59.3527} |
| 25 |
+ |
\citation{TraPPE-UA.alkanes} |
| 26 |
+ |
\citation{TraPPE-UA.alkanes} |
| 27 |
+ |
\citation{kuang:AuThl} |
| 28 |
+ |
\citation{kuang:AuThl,Kuang2012} |
| 29 |
+ |
\citation{vlugt:cpc2007154} |
| 30 |
+ |
\citation{vlugt:cpc2007154} |
| 31 |
+ |
\citation{hautman:4994} |
| 32 |
+ |
\citation{hautman:4994} |
| 33 |
+ |
\@writefile{toc}{\contentsline {section}{\numberline {3}Computational Details}{4}} |
| 34 |
+ |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Simulation protocol}{4}} |
| 35 |
+ |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Force field parameters}{4}} |
| 36 |
+ |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Thermal conductivities}{4}} |
| 37 |
+ |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.4}Interfacial thermal conductance}{5}} |
| 38 |
+ |
\newlabel{eq:G}{{6}{5}} |
| 39 |
+ |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.5}Interfacial friction}{5}} |
| 40 |
+ |
\newlabel{eq:Xi}{{8}{5}} |
| 41 |
+ |
\citation{Kuang2010} |
| 42 |
+ |
\newlabel{eq:S}{{9}{6}} |
| 43 |
+ |
\newlabel{eq:Xia}{{10}{6}} |
| 44 |
+ |
\newlabel{eq:Xibc}{{11}{6}} |
| 45 |
+ |
\@writefile{toc}{\contentsline {section}{\numberline {4}Tests and Applications}{6}} |
| 46 |
+ |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.1}Thermal conductivities}{6}} |
| 47 |
|
\gdef \LT@i {\LT@entry |
| 48 |
|
{1}{80.25342pt}\LT@entry |
| 49 |
|
{1}{53.69913pt}\LT@entry |
| 50 |
|
{1}{72.96097pt}} |
| 19 |
– |
\@writefile{toc}{\contentsline {section}{\numberline {3}Tests and Applications}{4}} |
| 20 |
– |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Thermal conductivities}{4}} |
| 21 |
– |
\@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.}}{4}} |
| 22 |
– |
\newlabel{table:goldconductivity}{{1}{4}} |
| 51 |
|
\gdef \LT@ii {\LT@entry |
| 52 |
|
{1}{80.25342pt}\LT@entry |
| 53 |
|
{1}{53.69913pt}\LT@entry |
| 54 |
|
{1}{72.96097pt}} |
| 55 |
< |
\@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 ambient density.}}{5}} |
| 56 |
< |
\newlabel{table:waterconductivity}{{2}{5}} |
| 57 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Shear viscosity}{5}} |
| 30 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Interfacial thermal conductance}{5}} |
| 31 |
< |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.4}Interfacial friction}{5}} |
| 32 |
< |
\newlabel{eq:Xi}{{5}{6}} |
| 33 |
< |
\newlabel{eq:S}{{6}{6}} |
| 34 |
< |
\newlabel{eq:Xia}{{7}{6}} |
| 35 |
< |
\newlabel{eq:Xibc}{{8}{6}} |
| 55 |
> |
\@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.}}{7}} |
| 56 |
> |
\newlabel{table:goldconductivity}{{1}{7}} |
| 57 |
> |
\@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 ambient density.}}{7}} |
| 58 |
|
\gdef \LT@iii {\LT@entry |
| 59 |
< |
{1}{92.33887pt}\LT@entry |
| 60 |
< |
{1}{87.99518pt}\LT@entry |
| 59 |
> |
{1}{110.31483pt}\LT@entry |
| 60 |
> |
{1}{72.96097pt}\LT@entry |
| 61 |
> |
{1}{0.0pt}} |
| 62 |
> |
\newlabel{table:waterconductivity}{{2}{8}} |
| 63 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Interfacial thermal conductance}{8}} |
| 64 |
> |
\@writefile{lot}{\contentsline {table}{\numberline {3}{\ignorespaces Caption.}}{8}} |
| 65 |
> |
\newlabel{table:waterconductivity}{{3}{8}} |
| 66 |
> |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.3}Interfacial friction}{8}} |
| 67 |
> |
\gdef \LT@iv {\LT@entry |
| 68 |
> |
{1}{96.74344pt}\LT@entry |
| 69 |
> |
{1}{92.00313pt}\LT@entry |
| 70 |
|
{1}{81.23506pt}\LT@entry |
| 71 |
|
{1}{81.23506pt}\LT@entry |
| 72 |
|
{1}{33.27168pt}\LT@entry |
| 73 |
|
{1}{57.0pt}} |
| 74 |
< |
\gdef \LT@iv {\LT@entry |
| 75 |
< |
{1}{92.33887pt}\LT@entry |
| 76 |
< |
{1}{87.99518pt}\LT@entry |
| 46 |
< |
{1}{81.23506pt}\LT@entry |
| 47 |
< |
{1}{81.23506pt}} |
| 48 |
< |
\@writefile{lot}{\contentsline {table}{\numberline {3}{\ignorespaces Calculated ``stick'' interfacial friction coefficients ($\kappa $) and friction factors ($f$) of gold nanostructures solvated in TraPPE-UA hexane. The ellipsoid is oriented with the long axis along the $z$ direction.}}{7}} |
| 49 |
< |
\newlabel{table:interfacialfriction}{{3}{7}} |
| 50 |
< |
\@writefile{lot}{\contentsline {table}{\numberline {4}{\ignorespaces Calculated ``slip'' interfacial friction coefficients ($\kappa $) and friction factors ($f$) of gold nanostructures solvated in TraPPE-UA hexane. The ellipsoid is oriented with the long axis along the $z$ direction.}}{7}} |
| 51 |
< |
\newlabel{table:interfacialfriction}{{4}{7}} |
| 52 |
< |
\@writefile{toc}{\contentsline {section}{\numberline {4}Discussion}{8}} |
| 74 |
> |
\@writefile{lot}{\contentsline {table}{\numberline {4}{\ignorespaces Calculated ``stick'' interfacial friction coefficients ($\kappa $) and friction factors ($f$) of gold nanostructures solvated in TraPPE-UA hexane at 230 K. The ellipsoid is oriented with the long axis along the $z$ direction.}}{9}} |
| 75 |
> |
\newlabel{table:interfacialfrictionstick}{{4}{9}} |
| 76 |
> |
\@writefile{toc}{\contentsline {section}{\numberline {5}Discussion}{9}} |
| 77 |
|
\bibdata{acs-nonperiodicVSS,nonperiodicVSS} |
| 78 |
+ |
\bibcite{Vardeman2011}{{1}{2011}{{Vardeman et~al.}}{{Vardeman, Stocker, and Gezelter}}} |
| 79 |
+ |
\bibcite{Barber96}{{2}{1996}{{Barber et~al.}}{{Barber, Dobkin, and Huhdanpaa}}} |
| 80 |
+ |
\bibcite{EDELSBRUNNER:1994oq}{{3}{1994}{{Edelsbrunner and Mucke}}{{Edelsbrunner, and Mucke}}} |
| 81 |
+ |
\bibcite{openmd}{{4}{}{{Gezelter et~al.}}{{Gezelter, Kuang, Marr, Stocker, Li, Vardeman, Lin, Fennell, Sun, Daily, Zheng, and Meineke}}} |
| 82 |
+ |
\bibcite{Kuang2012}{{5}{2012}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 83 |
+ |
\bibcite{Bedrov:2000}{{6}{2000}{{Bedrov and Smith}}{{Bedrov, and Smith}}} |
| 84 |
+ |
\bibcite{Kuang2010}{{7}{2010}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 85 |
+ |
\bibcite{PhysRevB.59.3527}{{8}{1999}{{Qi et~al.}}{{Qi, \c {C}a\v {g}in, Kimura, and {Goddard III}}}} |
| 86 |
+ |
\bibcite{TraPPE-UA.alkanes}{{9}{1998}{{Martin and Siepmann}}{{Martin, and Siepmann}}} |
| 87 |
+ |
\bibcite{kuang:AuThl}{{10}{2011}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
| 88 |
+ |
\bibcite{vlugt:cpc2007154}{{11}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}} |
| 89 |
+ |
\bibcite{hautman:4994}{{12}{1989}{{Hautman and Klein}}{{Hautman, and Klein}}} |
| 90 |
+ |
\mciteSetMaxCount{main}{bibitem}{12} |
| 91 |
+ |
\mciteSetMaxCount{main}{subitem}{1} |
| 92 |
+ |
\mciteSetMaxWidth{main}{bibitem}{786432} |
| 93 |
+ |
\mciteSetMaxWidth{main}{subitem}{0} |
