| 1 |
kstocke1 |
3927 |
\relax |
| 2 |
|
|
\citation{achemso-control} |
| 3 |
|
|
\providecommand{\mciteSetMaxWidth}[3]{\relax} |
| 4 |
|
|
\providecommand{\mciteSetMaxCount}[3]{\relax} |
| 5 |
|
|
\bibstyle{achemso} |
| 6 |
|
|
\@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}} |
| 7 |
|
|
\@writefile{toc}{\contentsline {section}{\numberline {2}Methodology}{2}} |
| 8 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Force field parameters}{2}} |
| 9 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {2.2}Dynamics for non-periodic systems}{2}} |
| 10 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {2.3}VSS-RNEMD for non-periodic systems}{3}} |
| 11 |
|
|
\newlabel{eq:bc}{{1}{3}} |
| 12 |
|
|
\newlabel{eq:bh}{{2}{3}} |
| 13 |
|
|
\newlabel{eq:Kc}{{3}{3}} |
| 14 |
|
|
\newlabel{eq:Kh}{{4}{3}} |
| 15 |
|
|
\gdef \LT@i {\LT@entry |
| 16 |
kstocke1 |
3934 |
{1}{80.25342pt}\LT@entry |
| 17 |
|
|
{1}{53.69913pt}\LT@entry |
| 18 |
|
|
{1}{72.96097pt}} |
| 19 |
kstocke1 |
3927 |
\@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 |
|
|
\gdef \LT@ii {\LT@entry |
| 23 |
kstocke1 |
3934 |
{1}{80.25342pt}\LT@entry |
| 24 |
|
|
{1}{53.69913pt}\LT@entry |
| 25 |
|
|
{1}{72.96097pt}} |
| 26 |
kstocke1 |
3944 |
\newlabel{table:goldconductivity}{{1}{5}} |
| 27 |
kstocke1 |
3927 |
\@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}} |
| 28 |
kstocke1 |
3931 |
\newlabel{table:waterconductivity}{{2}{5}} |
| 29 |
kstocke1 |
3927 |
\@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 |
kstocke1 |
3940 |
\newlabel{eq:Xi}{{5}{6}} |
| 33 |
|
|
\newlabel{eq:S}{{6}{6}} |
| 34 |
|
|
\newlabel{eq:Xia}{{7}{6}} |
| 35 |
|
|
\newlabel{eq:Xibc}{{8}{6}} |
| 36 |
kstocke1 |
3932 |
\gdef \LT@iii {\LT@entry |
| 37 |
kstocke1 |
3934 |
{1}{92.33887pt}\LT@entry |
| 38 |
|
|
{1}{87.99518pt}\LT@entry |
| 39 |
kstocke1 |
3943 |
{1}{81.23506pt}\LT@entry |
| 40 |
|
|
{1}{81.23506pt}\LT@entry |
| 41 |
kstocke1 |
3934 |
{1}{33.27168pt}\LT@entry |
| 42 |
kstocke1 |
3943 |
{1}{57.0pt}} |
| 43 |
|
|
\gdef \LT@iv {\LT@entry |
| 44 |
|
|
{1}{92.33887pt}\LT@entry |
| 45 |
|
|
{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 |
kstocke1 |
3934 |
\newlabel{table:interfacialfriction}{{3}{7}} |
| 50 |
kstocke1 |
3943 |
\@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 |
kstocke1 |
3944 |
\newlabel{table:interfacialfriction}{{4}{8}} |
| 52 |
kstocke1 |
3943 |
\@writefile{toc}{\contentsline {section}{\numberline {4}Discussion}{8}} |
| 53 |
kstocke1 |
3927 |
\bibdata{acs-nonperiodicVSS,nonperiodicVSS} |
| 54 |
kstocke1 |
3944 |
\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Schematics of periodic (left) and nonperiodic (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 }}{10}} |
| 55 |
|
|
\providecommand*\caption@xref[2]{\@setref\relax\@undefined{#1}} |
| 56 |
|
|
\newlabel{fig:VSS}{{1}{10}} |
