1 |
kstocke1 |
3927 |
\relax |
2 |
|
|
\citation{achemso-control} |
3 |
|
|
\providecommand{\mciteSetMaxWidth}[3]{\relax} |
4 |
|
|
\providecommand{\mciteSetMaxCount}[3]{\relax} |
5 |
|
|
\bibstyle{achemso} |
6 |
gezelter |
3977 |
\citation{ASHURST:1975tg} |
7 |
|
|
\citation{Evans:1982zk} |
8 |
|
|
\citation{ERPENBECK:1984sp} |
9 |
|
|
\citation{MAGINN:1993hc} |
10 |
|
|
\citation{Berthier:2002ij} |
11 |
|
|
\citation{Evans:2002ai} |
12 |
|
|
\citation{Schelling:2002dp} |
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} |
16 |
|
|
\citation{MullerPlathe:1997xw} |
17 |
|
|
\citation{ISI:000080382700030} |
18 |
kstocke1 |
4003 |
\citation{Kuang2010} |
19 |
|
|
\citation{MullerPlathe:1997xw,ISI:000080382700030,Kuang2010} |
20 |
gezelter |
3977 |
\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 |
kstocke1 |
4003 |
\citation{Kuang2012} |
27 |
|
|
\citation{Kuang2012} |
28 |
gezelter |
3977 |
\@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 |
kstocke1 |
3947 |
\citation{Vardeman2011} |
33 |
|
|
\citation{Vardeman2011} |
34 |
gezelter |
3977 |
\newlabel{eq:Kc}{{3}{4}} |
35 |
|
|
\newlabel{eq:Kh}{{4}{4}} |
36 |
kstocke1 |
4003 |
\@writefile{toc}{\contentsline {section}{\numberline {3}Computational Details}{4}} |
37 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Dynamics for non-periodic systems}{4}} |
38 |
kstocke1 |
3947 |
\citation{Bedrov:2000} |
39 |
|
|
\citation{Bedrov:2000,Kuang2010} |
40 |
|
|
\citation{PhysRevB.59.3527} |
41 |
|
|
\citation{PhysRevB.59.3527} |
42 |
|
|
\citation{TraPPE-UA.alkanes} |
43 |
|
|
\citation{TraPPE-UA.alkanes} |
44 |
|
|
\citation{kuang:AuThl,Kuang2012} |
45 |
|
|
\citation{vlugt:cpc2007154} |
46 |
|
|
\citation{vlugt:cpc2007154} |
47 |
|
|
\citation{hautman:4994} |
48 |
|
|
\citation{hautman:4994} |
49 |
kstocke1 |
4003 |
\@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Simulation protocol}{5}} |
50 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Force field parameters}{5}} |
51 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {3.4}Thermal conductivities}{6}} |
52 |
|
|
\newlabel{eq:Q}{{5}{6}} |
53 |
|
|
\newlabel{eq:lambda}{{6}{6}} |
54 |
|
|
\newlabel{eq:heat}{{7}{6}} |
55 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {3.5}Interfacial thermal conductance}{6}} |
56 |
|
|
\newlabel{eq:RK}{{8}{7}} |
57 |
|
|
\newlabel{eq:Rtotal}{{9}{7}} |
58 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {3.6}Interfacial friction}{7}} |
59 |
|
|
\newlabel{eq:Xistick}{{10}{7}} |
60 |
|
|
\newlabel{eq:S}{{11}{7}} |
61 |
|
|
\newlabel{eq:Xia}{{12}{7}} |
62 |
|
|
\citation{Kuang2012} |
63 |
|
|
\citation{Zwanzig} |
64 |
|
|
\citation{Zwanzig} |
65 |
kstocke1 |
3947 |
\citation{Kuang2010} |
66 |
kstocke1 |
4004 |
\newlabel{eq:Xibc}{{13}{8}} |
67 |
kstocke1 |
4003 |
\newlabel{eq:Xieff}{{14}{8}} |
68 |
|
|
\newlabel{eq:tau}{{15}{8}} |
69 |
kstocke1 |
3927 |
\gdef \LT@i {\LT@entry |
70 |
kstocke1 |
4003 |
{1}{69.5093pt}\LT@entry |
71 |
|
|
{1}{51.0pt}\LT@entry |
72 |
|
|
{1}{58.6495pt}} |
73 |
kstocke1 |
3992 |
\citation{Romer2012} |
74 |
|
|
\citation{Zhang2005} |
75 |
|
|
\citation{Romer2012,Zhang2005} |
76 |
|
|
\citation{WagnerKruse} |
77 |
|
|
\citation{WagnerKruse} |
78 |
kstocke1 |
4004 |
\@writefile{toc}{\contentsline {section}{\numberline {4}Tests and Applications}{9}} |
79 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {4.1}Thermal conductivities}{9}} |
80 |
|
|
\@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}} |
81 |
|
|
\newlabel{table:goldTC}{{1}{9}} |
82 |
kstocke1 |
3992 |
\citation{Zhang2005} |
83 |
|
|
\citation{Romer2012} |
84 |
|
|
\citation{WagnerKruse} |
85 |
kstocke1 |
4003 |
\gdef \LT@ii {\LT@entry |
86 |
|
|
{1}{81.01138pt}\LT@entry |
87 |
|
|
{1}{51.0pt}\LT@entry |
88 |
|
|
{1}{58.6495pt}} |
89 |
kstocke1 |
4004 |
\@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.}}{10}} |
90 |
|
|
\newlabel{table:waterTC}{{2}{10}} |
91 |
|
|
\@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Interfacial thermal conductance}{10}} |
92 |
kstocke1 |
3932 |
\gdef \LT@iii {\LT@entry |
93 |
kstocke1 |
3973 |
{1}{110.31483pt}\LT@entry |
94 |
kstocke1 |
4003 |
{1}{71.7394pt}\LT@entry |
95 |
kstocke1 |
3992 |
{1}{0.0pt}} |
96 |
kstocke1 |
3973 |
\gdef \LT@iv {\LT@entry |
97 |
|
|
{1}{96.74344pt}\LT@entry |
98 |
|
|
{1}{92.00313pt}\LT@entry |
99 |
kstocke1 |
4003 |
{1}{64.79945pt}\LT@entry |
100 |
|
|
{1}{64.79945pt}\LT@entry |
101 |
|
|
{1}{64.79945pt}\LT@entry |
102 |
kstocke1 |
3994 |
{1}{64.43709pt}} |
103 |
kstocke1 |
4004 |
\@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, revealing increased interfacial thermal conductance for non-planar interfaces.}}{11}} |
104 |
kstocke1 |
4003 |
\newlabel{table:interfacialconductance}{{3}{11}} |
105 |
gezelter |
3977 |
\@writefile{toc}{\contentsline {subsection}{\numberline {4.3}Interfacial friction}{11}} |
106 |
kstocke1 |
4003 |
\@writefile{lot}{\contentsline {table}{\numberline {4}{\ignorespaces Comparison of rotational friction coefficients under ideal ``slip'' ($\Xi ^{rr}_{\mathit {slip}}$) and ``stick'' conditions ($\Xi ^{rr}_{\mathit {stick}}$) 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}} |
107 |
kstocke1 |
4004 |
\newlabel{table:couple}{{4}{12}} |
108 |
kstocke1 |
4003 |
\@writefile{toc}{\contentsline {section}{\numberline {5}Discussion}{12}} |
109 |
kstocke1 |
3927 |
\bibdata{acs-nonperiodicVSS,nonperiodicVSS} |
110 |
kstocke1 |
4003 |
\bibcite{ASHURST:1975tg}{{1}{1975}{{Ashurst and Hoover}}{{Ashurst, and Hoover}}} |
111 |
|
|
\bibcite{Evans:1982zk}{{2}{1982}{{Evans}}{{}}} |
112 |
|
|
\bibcite{ERPENBECK:1984sp}{{3}{1984}{{Erpenbeck}}{{}}} |
113 |
|
|
\bibcite{MAGINN:1993hc}{{4}{1993}{{Maginn et~al.}}{{Maginn, Bell, and Theodorou}}} |
114 |
|
|
\bibcite{Berthier:2002ij}{{5}{2002}{{Berthier and Barrat}}{{Berthier, and Barrat}}} |
115 |
|
|
\bibcite{Evans:2002ai}{{6}{2002}{{Evans and Searles}}{{Evans, and Searles}}} |
116 |
|
|
\bibcite{Schelling:2002dp}{{7}{2002}{{Schelling et~al.}}{{Schelling, Phillpot, and Keblinski}}} |
117 |
|
|
\bibcite{PhysRevA.34.1449}{{8}{1986}{{Evans}}{{}}} |
118 |
|
|
\bibcite{JiangHao_jp802942v}{{9}{2008}{{Jiang et~al.}}{{Jiang, Myshakin, Jordan, and Warzinski}}} |
119 |
|
|
\bibcite{MullerPlathe:1997xw}{{10}{1997}{{M\"{u}ller-Plathe}}{{}}} |
120 |
|
|
\bibcite{ISI:000080382700030}{{11}{1999}{{M\"{u}ller-Plathe}}{{}}} |
121 |
|
|
\bibcite{Kuang2010}{{12}{2010}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
122 |
|
|
\bibcite{Maginn:2010}{{13}{2010}{{Tenney and Maginn}}{{Tenney, and Maginn}}} |
123 |
|
|
\bibcite{garde:nl2005}{{14}{2005}{{Patel et~al.}}{{Patel, Garde, and Keblinski}}} |
124 |
|
|
\bibcite{garde:PhysRevLett2009}{{15}{2009}{{Shenogina et~al.}}{{Shenogina, Godawat, Keblinski, and Garde}}} |
125 |
|
|
\bibcite{kuang:AuThl}{{16}{2011}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
126 |
|
|
\bibcite{Kuang2012}{{17}{2012}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}} |
127 |
|
|
\bibcite{Vardeman2011}{{18}{2011}{{Vardeman et~al.}}{{Vardeman, Stocker, and Gezelter}}} |
128 |
|
|
\bibcite{Bedrov:2000}{{19}{2000}{{Bedrov and Smith}}{{Bedrov, and Smith}}} |
129 |
|
|
\bibcite{PhysRevB.59.3527}{{20}{1999}{{Qi et~al.}}{{Qi, \c {C}a\v {g}in, Kimura, and {Goddard III}}}} |
130 |
|
|
\bibcite{TraPPE-UA.alkanes}{{21}{1998}{{Martin and Siepmann}}{{Martin, and Siepmann}}} |
131 |
|
|
\bibcite{vlugt:cpc2007154}{{22}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}} |
132 |
|
|
\bibcite{hautman:4994}{{23}{1989}{{Hautman and Klein}}{{Hautman, and Klein}}} |
133 |
|
|
\bibcite{Romer2012}{{24}{2012}{{R{\"o}mer et~al.}}{{R{\"o}mer, Lervik, and Bresme}}} |
134 |
|
|
\bibcite{Zhang2005}{{25}{2005}{{Zhang et~al.}}{{Zhang, Lussetti, de~Souza, and M\"{u}ller-Plathe}}} |
135 |
|
|
\bibcite{WagnerKruse}{{26}{1998}{{Wagner and Kruse}}{{Wagner, and Kruse}}} |
136 |
|
|
\mciteSetMaxCount{main}{bibitem}{26} |
137 |
kstocke1 |
3947 |
\mciteSetMaxCount{main}{subitem}{1} |
138 |
kstocke1 |
3978 |
\mciteSetMaxWidth{main}{bibitem}{786432} |
139 |
|
|
\mciteSetMaxWidth{main}{subitem}{0} |
140 |
kstocke1 |
4003 |
\@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 }}{16}} |
141 |
kstocke1 |
3994 |
\providecommand*\caption@xref[2]{\@setref\relax\@undefined{#1}} |
142 |
kstocke1 |
4003 |
\newlabel{fig:VSS}{{1}{16}} |