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root/group/trunk/nonperiodicVSS/nonperiodicVSS.aux
Revision: 4009
Committed: Thu Jan 23 23:26:39 2014 UTC (10 years, 5 months ago) by kstocke1
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# Content
1 \relax
2 \citation{achemso-control}
3 \providecommand{\mciteSetMaxWidth}[3]{\relax}
4 \providecommand{\mciteSetMaxCount}[3]{\relax}
5 \bibstyle{achemso}
6 \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: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:2 002dp,PhysRevA.34.1449,JiangHao_jp802942v}
16 \citation{MullerPlathe:1997xw}
17 \citation{ISI:000080382700030}
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{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 \@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 \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}
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 \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 \@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
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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}
88 \citation{Zhang2005}
89 \citation{Romer2012}
90 \citation{Romer2012}
91 \citation{WagnerKruse}
92 \citation{WagnerKruse}
93 \gdef \LT@ii {\LT@entry
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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
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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}}
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115 {1}{64.43709pt}}
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{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}
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Properties

Name Value
svn:executable