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Comparing trunk/nonperiodicVSS/nonperiodicVSS.aux (file contents):
Revision 3932 by kstocke1, Tue Aug 6 21:44:34 2013 UTC vs.
Revision 3995 by kstocke1, Tue Jan 14 19:50:22 2014 UTC

# Line 3 | Line 3
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: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 + \citation{Kuang:2010uq}
19 + \citation{MullerPlathe:1997xw,ISI:000080382700030,Kuang:2010uq}
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}
28   \@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}}
29 < \@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}}
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 < \newlabel{eq:Kc}{{3}{3}}
33 < \newlabel{eq:Kh}{{4}{3}}
32 > \citation{Vardeman2011}
33 > \citation{Vardeman2011}
34 > \newlabel{eq:Kc}{{3}{4}}
35 > \newlabel{eq:Kh}{{4}{4}}
36 > \@writefile{toc}{\contentsline {subsection}{\numberline {2.1}Dynamics for non-periodic systems}{4}}
37 > \citation{Bedrov:2000}
38 > \citation{Kuang2010}
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{Kuang2012}
45 > \citation{kuang:AuThl,Kuang2012}
46 > \citation{vlugt:cpc2007154}
47 > \citation{vlugt:cpc2007154}
48 > \citation{hautman:4994}
49 > \citation{hautman:4994}
50 > \@writefile{toc}{\contentsline {section}{\numberline {3}Computational Details}{5}}
51 > \@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Simulation protocol}{5}}
52 > \@writefile{toc}{\contentsline {subsection}{\numberline {3.2}Force field parameters}{5}}
53 > \@writefile{toc}{\contentsline {subsection}{\numberline {3.3}Thermal conductivities}{6}}
54 > \newlabel{eq:fourier}{{6}{6}}
55 > \newlabel{eq:Q}{{7}{6}}
56 > \newlabel{eq:lambda}{{8}{6}}
57 > \newlabel{eq:heat}{{9}{6}}
58 > \@writefile{toc}{\contentsline {subsection}{\numberline {3.4}Interfacial thermal conductance}{7}}
59 > \newlabel{eq:G}{{10}{7}}
60 > \@writefile{toc}{\contentsline {subsection}{\numberline {3.5}Interfacial friction}{7}}
61 > \newlabel{eq:Xistick}{{11}{7}}
62 > \newlabel{eq:S}{{12}{7}}
63 > \citation{Kuang2010}
64 > \newlabel{eq:Xia}{{13}{8}}
65 > \newlabel{eq:Xibc}{{14}{8}}
66 > \newlabel{eq:Xieff}{{15}{8}}
67 > \newlabel{eq:tau}{{16}{8}}
68 > \@writefile{toc}{\contentsline {section}{\numberline {4}Tests and Applications}{8}}
69 > \@writefile{toc}{\contentsline {subsection}{\numberline {4.1}Thermal conductivities}{8}}
70   \gdef \LT@i {\LT@entry
71 <    {1}{88.82234pt}\LT@entry
72 <    {1}{83.13188pt}\LT@entry
73 <    {1}{83.13188pt}}
74 < \@writefile{toc}{\contentsline {section}{\numberline {3}Tests and Applications}{4}}
75 < \@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Thermal conductivities}{4}}
76 < \@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}}
77 < \newlabel{table:goldconductivity}{{1}{4}}
71 >    {1}{80.25342pt}\LT@entry
72 >    {1}{53.69913pt}\LT@entry
73 >    {1}{72.96097pt}}
74 > \citation{Romer2012}
75 > \citation{Zhang2005}
76 > \citation{Romer2012,Zhang2005}
77 > \citation{WagnerKruse}
78 > \citation{WagnerKruse}
79 > \citation{Zhang2005}
80 > \citation{Romer2012}
81 > \citation{WagnerKruse}
82   \gdef \LT@ii {\LT@entry
83 <    {1}{88.82234pt}\LT@entry
84 <    {1}{83.13188pt}\LT@entry
85 <    {1}{83.13188pt}}
86 < \@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}}
87 < \newlabel{table:waterconductivity}{{2}{5}}
88 < \@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:fr}{{5}{5}}
83 >    {1}{80.25342pt}\LT@entry
84 >    {1}{53.69913pt}\LT@entry
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86 > \@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}}
87 > \newlabel{table:goldTC}{{1}{9}}
88 > \@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}}
89   \gdef \LT@iii {\LT@entry
90 <    {1}{120.12054pt}\LT@entry
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92 <    {1}{91.6678pt}\LT@entry
93 <    {1}{83.13188pt}\LT@entry
94 <    {1}{83.13188pt}}
95 < \newlabel{eq:fa}{{6}{6}}
96 < \newlabel{eq:fb}{{7}{6}}
97 < \@writefile{lot}{\contentsline {table}{\numberline {3}{\ignorespaces Calculated interfacial friction coefficients ($\kappa $) and slip length ($\delta $) of gold nanostructures solvated in TraPPE-UA hexane. The ellipsoid is oriented with the long axis along the $z$ direction.}}{6}}
98 < \newlabel{table:interfacialfriction}{{3}{6}}
99 < \@writefile{toc}{\contentsline {section}{\numberline {4}Discussion}{6}}
90 >    {1}{110.31483pt}\LT@entry
91 >    {1}{82.6954pt}\LT@entry
92 >    {1}{0.0pt}}
93 > \newlabel{table:waterTC}{{2}{10}}
94 > \@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Interfacial thermal conductance}{10}}
95 > \@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}}
96 > \newlabel{table:interfacialconductance}{{3}{10}}
97 > \gdef \LT@iv {\LT@entry
98 >    {1}{96.74344pt}\LT@entry
99 >    {1}{92.00313pt}\LT@entry
100 >    {1}{74.65077pt}\LT@entry
101 >    {1}{74.65077pt}\LT@entry
102 >    {1}{64.43709pt}}
103 > \@writefile{toc}{\contentsline {subsection}{\numberline {4.3}Interfacial friction}{11}}
104 > \@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}}
105 > \newlabel{table:couple}{{4}{11}}
106 > \@writefile{toc}{\contentsline {section}{\numberline {5}Discussion}{11}}
107   \bibdata{acs-nonperiodicVSS,nonperiodicVSS}
108 + \bibcite{Vardeman2011}{{1}{2011}{{Vardeman et~al.}}{{Vardeman, Stocker, and Gezelter}}}
109 + \bibcite{Barber96}{{2}{1996}{{Barber et~al.}}{{Barber, Dobkin, and Huhdanpaa}}}
110 + \bibcite{EDELSBRUNNER:1994oq}{{3}{1994}{{Edelsbrunner and Mucke}}{{Edelsbrunner, and Mucke}}}
111 + \bibcite{openmd}{{4}{}{{Gezelter et~al.}}{{Gezelter, Kuang, Marr, Stocker, Li, Vardeman, Lin, Fennell, Sun, Daily, Zheng, and Meineke}}}
112 + \bibcite{Kuang2012}{{5}{2012}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}}
113 + \bibcite{Bedrov:2000}{{6}{2000}{{Bedrov and Smith}}{{Bedrov, and Smith}}}
114 + \bibcite{Kuang2010}{{7}{2010}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}}
115 + \bibcite{PhysRevB.59.3527}{{8}{1999}{{Qi et~al.}}{{Qi, \c {C}a\v {g}in, Kimura, and {Goddard III}}}}
116 + \bibcite{TraPPE-UA.alkanes}{{9}{1998}{{Martin and Siepmann}}{{Martin, and Siepmann}}}
117 + \bibcite{kuang:AuThl}{{10}{2011}{{Kuang and Gezelter}}{{Kuang, and Gezelter}}}
118 + \bibcite{vlugt:cpc2007154}{{11}{2007}{{Schapotschnikow et~al.}}{{Schapotschnikow, Pool, and Vlugt}}}
119 + \bibcite{hautman:4994}{{12}{1989}{{Hautman and Klein}}{{Hautman, and Klein}}}
120 + \mciteSetMaxCount{main}{bibitem}{12}
121 + \mciteSetMaxCount{main}{subitem}{1}
122 + \mciteSetMaxWidth{main}{bibitem}{786432}
123 + \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}}

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