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Revision 3737 by skuang, Tue Jul 12 22:11:11 2011 UTC

+%% http://bibdesk.sourceforge.net/
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+%% Created for Shenyu Kuang at 2010-09-16 19:20:59 -0400
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+%% Created for Shenyu Kuang at 2011-07-12 17:52:09 -0400
+%% Saved with string encoding Unicode (UTF-8)
-+
+@article{doi:10.1021/la026493y,
-+
+        Abstract = { We have studied butanethiol self-assembled monolayers on Au(100) using cyclic voltammetry and in situ scanning tunneling microscopy (STM). The butanethiol adlayer shows ordered domains with a striped structure, the stripes running parallel to the main crystallographic axes of the substrate. After modification the surface reveals a 50% coverage of monoatomic high gold islands, but no vacancy islands were observed. Reductive and oxidative desorption of the film, previously studied by electrochemistry, were monitored by STM. },
-+
+        Author = {Loglio, F. and Schweizer, M. and Kolb, D. M.},
-+
+        Date-Added = {2011-07-12 17:52:01 -0400},
-+
+        Date-Modified = {2011-07-12 17:52:01 -0400},
-+
+        Doi = {10.1021/la026493y},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/la026493y},
-+
+        Journal = {Langmuir},
-+
+        Number = {3},
-+
+        Pages = {830-834},
-+
+        Title = {In Situ Characterization of Self-Assembled Butanethiol Monolayers on Au(100) Electrodes},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/la026493y},
-+
+        Volume = {19},
-+
+        Year = {2003},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/la026493y},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/la026493y}}
-+
-+
+@article{doi:10.1021/j100035a033,
-+
+        Author = {McDermott, Christie A. and McDermott, Mark T. and Green, John-Bruce and Porter, Marc D.},
-+
+        Date-Added = {2011-07-12 17:51:55 -0400},
-+
+        Date-Modified = {2011-07-12 17:51:55 -0400},
-+
+        Doi = {10.1021/j100035a033},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/j100035a033},
-+
+        Journal = {The Journal of Physical Chemistry},
-+
+        Number = {35},
-+
+        Pages = {13257-13267},
-+
+        Title = {Structural Origins of the Surface Depressions at Alkanethiolate Monolayers on Au(111): A Scanning Tunneling and Atomic Force Microscopic Investigation},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/j100035a033},
-+
+        Volume = {99},
-+
+        Year = {1995},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/j100035a033},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/j100035a033}}
-+
-+
+@article{hautman:4994,
-+
+        Author = {Joseph Hautman and Michael L. Klein},
-+
+        Date-Added = {2011-07-11 18:27:57 -0400},
-+
+        Date-Modified = {2011-07-11 18:27:57 -0400},
-+
+        Doi = {10.1063/1.457621},
-+
+        Journal = {The Journal of Chemical Physics},
-+
+        Keywords = {MOLECULAR DYNAMICS CALCULATIONS; SIMULATION; MONOLAYERS; THIOLS; ALKYL COMPOUNDS; CHAINS; SURFACE STRUCTURE; GOLD; SUBSTRATES; CHEMISORPTION; SURFACE PROPERTIES},
-+
+        Number = {8},
-+
+        Pages = {4994-5001},
-+
+        Publisher = {AIP},
-+
+        Title = {Simulation of a monolayer of alkyl thiol chains},
-+
+        Url = {http://link.aip.org/link/?JCP/91/4994/1},
-+
+        Volume = {91},
-+
+        Year = {1989},
-+
+        Bdsk-Url-1 = {http://link.aip.org/link/?JCP/91/4994/1},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.457621}}
-+
-+
+@article{landman:1998,
-+
+        Abstract = { Equilibrium structures and thermodynamic properties of dodecanethiol self-assembled monolayers on small (Au140) and larger (Au1289) gold nanocrystallites were investigated with the use of molecular dynamics simulations. Compact passivating monolayers are formed on the (111) and (100) facets of the nanocrystallites, with adsorption site geometries differing from those found on extended flat Au(111) and Au(100) surfaces, as well as with higher packing densities. At lower temperatures the passivating molecules organize into preferentially oriented molecular bundles with the molecules in the bundles aligned approximately parallel to each other. Thermal disordering starts at T ≳200 K, initiating at the boundaries of the bundles and involving generation of intramolecular conformational (gauche) defects which occur first at bonds near the chains' outer terminus and propagate inward toward the underlying gold nanocrystalline surface as the temperature is increased. The disordering process culminates in melting of the molecular bundles, resulting in a uniform orientational distribution of the molecules around the gold nanocrystallites. From the inflection points in the calculated caloric curves, melting temperatures were determined as 280 and 294 K for the monolayers adsorbed on the smaller and larger gold nanocrystallites, respectively. These temperatures are significantly lower than the melting temperature estimated for a self-assembled monolayer of dodecanethiol adsorbed on an extended Au(111) surface. The theoretically predicted disordering mechanisms and melting scenario, resulting in a temperature-broadened transition, support recent experimental investigations. },
-+
+        Author = {Luedtke, W. D. and Landman, Uzi},
-+
+        Date-Added = {2011-07-11 18:22:20 -0400},
-+
+        Date-Modified = {2011-07-11 18:22:54 -0400},
-+
+        Doi = {10.1021/jp981745i},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp981745i},
-+
+        Journal = {The Journal of Physical Chemistry B},
-+
+        Number = {34},
-+
+        Pages = {6566-6572},
-+
+        Title = {Structure and Thermodynamics of Self-Assembled Monolayers on Gold Nanocrystallites},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/jp981745i},
-+
+        Volume = {102},
-+
+        Year = {1998},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp981745i},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp981745i}}
-+
-+
+@article{hase:2010,
-+
+        Abstract = {Model non-equilibrium molecular dynamics (MD) simulations are presented of heat transfer from a hot Au {111} substrate to an alkylthiolate self-assembled monolayer (H-SAM) to assist in obtaining an atomic-level understanding of experiments by Wang et al. (Z. Wang{,} J. A. Carter{,} A. Lagutchev{,} Y. K. Koh{,} N.-H. Seong{,} D. G. Cahill{,} and D. D. Dlott{,} Science{,} 2007{,} 317{,} 787). Different models are considered to determine how they affect the heat transfer dynamics. They include temperature equilibrated (TE) and temperature gradient (TG) thermostat models for the Au(s) surface{,} and soft and stiff S/Au(s) models for bonding of the S-atoms to the Au(s) surface. A detailed analysis of the non-equilibrium heat transfer at the heterogeneous interface is presented. There is a short time temperature gradient within the top layers of the Au(s) surface. The S-atoms heat rapidly{,} much faster than do the C-atoms in the alkylthiolate chains. A high thermal conductivity in the H-SAM{,} perpendicular to the interface{,} results in nearly identical temperatures for the CH2 and CH3 groups versus time. Thermal-induced disorder is analyzed for the Au(s) substrate{,} the S/Au(s) interface and the H-SAM. Before heat transfer occurs from the hot Au(s) substrate to the H-SAM{,} there is disorder at the S/Au(s) interface and within the alkylthiolate chains arising from heat-induced disorder near the surface of hot Au(s). The short-time rapid heating of the S-atoms enhances this disorder. The increasing disorder of H-SAM chains with time results from both disorder at the Au/S interface and heat transfer to the H-SAM chains.},
-+
+        Author = {Zhang, Yue and Barnes, George L. and Yan, Tianying and Hase, William L.},
-+
+        Date-Added = {2011-07-11 16:02:11 -0400},
-+
+        Date-Modified = {2011-07-11 16:06:39 -0400},
-+
+        Doi = {10.1039/B923858C},
-+
+        Issue = {17},
-+
+        Journal = {Phys. Chem. Chem. Phys.},
-+
+        Pages = {4435-4445},
-+
+        Publisher = {The Royal Society of Chemistry},
-+
+        Title = {Model non-equilibrium molecular dynamics simulations of heat transfer from a hot gold surface to an alkylthiolate self-assembled monolayer},
-+
+        Url = {http://dx.doi.org/10.1039/B923858C},
-+
+        Volume = {12},
-+
+        Year = {2010},
-+
+        Bdsk-Url-1 = {http://dx.doi.org/10.1039/B923858C}}
-+
-+
+@article{jiang:2002,
-+
+        Abstract = { A review is presented of this group's recent molecular simulation studies of self-assembled monolayers (SAMs) of alkanethiols on Au(111) surfaces. SAMs are very useful for the systematic alteration of the chemical and structural properties of a surface by varying chain length, tail group and composition. The scientific and technological importance of SAMs cannot be overestimated. The present work has been centred on studies of atomic scale surface properties of SAMs. First, configurational-bias Monte Carlo simulations were performed in both semigrand canonical and canonical ensembles to investigate the preferential adsorption and phase behaviour of mixed SAMs on Au(111) surfaces. Second, a novel hybrid molecular simulation technique was developed to simulate atomic force microscopy (AFM) over experimental timescales. The method combines a dynamic element model for the tip-cantilever system in AFM and a molecular dynamics relaxation approach for the sample. The hybrid simulation technique was applied to investigate atomic scale friction and adhesion properties of SAMs as a function of chain length. Third, dual-control-volume grand canonical molecular dynamics (DCV-GCMD) simulations were performed of transport diffusion of liquid water and methanol through a slit pore with both inner walls consisting of Au(111) surfaces covered by SAMs under a chemical potential gradient. Surface hydrophobicity was adjusted by varying the terminal group of CH3 (hydrophobic) or OH (hydrophilic) of the SAMs. Finally, ab initio quantum chemical calculations were performed on both clusters and periodic systems of methylthiols on Au(111) surfaces. Based on the ab initio results, an accurate force field capable of predicting c(4×2) superlattice structures over a wide range of temepratures for alkanethiols on Au(111) was developed. The extension of current work is discussed briefly. },
-+
+        Author = {JIANG, SHAOYI},
-+
+        Date-Added = {2011-07-08 17:51:59 -0400},
-+
+        Date-Modified = {2011-07-11 16:11:38 -0400},
-+
+        Doi = {10.1080/00268970210130948},
-+
+        Eprint = {http://www.tandfonline.com/doi/pdf/10.1080/00268970210130948},
-+
+        Journal = {Molecular Physics},
-+
+        Number = {14},
-+
+        Pages = {2261-2275},
-+
+        Title = {Molecular simulation studies of self-assembled monolayers of alkanethiols on Au(111)},
-+
+        Url = {http://www.tandfonline.com/doi/abs/10.1080/00268970210130948},
-+
+        Volume = {100},
-+
+        Year = {2002},
-+
+        Bdsk-Url-1 = {http://www.tandfonline.com/doi/abs/10.1080/00268970210130948},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1080/00268970210130948}}
-+
-+
+@article{doi:10.1021/la904855s,
-+
+        Author = {Alper, Joshua and Hamad-Schifferli, Kimberly},
-+
+        Date-Added = {2011-07-08 17:18:53 -0400},
-+
+        Date-Modified = {2011-07-08 17:18:53 -0400},
-+
+        Doi = {10.1021/la904855s},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/la904855s},
-+
+        Journal = {Langmuir},
-+
+        Note = {PMID: 20166728},
-+
+        Number = {6},
-+
+        Pages = {3786-3789},
-+
+        Title = {Effect of Ligands on Thermal Dissipation from Gold Nanorods},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/la904855s},
-+
+        Volume = {26},
-+
+        Year = {2010},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/la904855s},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/la904855s}}
-+
-+
+@article{doi:10.1021/jp8051888,
-+
+        Abstract = { Thermal transport between CTAB passivated gold nanorods and solvent is studied by an optical pump−probe technique. Increasing the free CTAB concentration from 1 mM to 10 mM causes a ∼3× increase in the CTAB layer's effective thermal interface conductance and a corresponding shift in the longitudinal surface plasmon resonance. The transition occurs near the CTAB critical micelle concentration, revealing the importance of the role of free ligand on thermal transport. },
-+
+        Author = {Schmidt, Aaron J. and Alper, Joshua D. and Chiesa, Matteo and Chen, Gang and Das, Sarit K. and Hamad-Schifferli, Kimberly},
-+
+        Date-Added = {2011-07-08 17:04:34 -0400},
-+
+        Date-Modified = {2011-07-08 17:04:34 -0400},
-+
+        Doi = {10.1021/jp8051888},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp8051888},
-+
+        Journal = {The Journal of Physical Chemistry C},
-+
+        Number = {35},
-+
+        Pages = {13320-13323},
-+
+        Title = {Probing the Gold Nanorod−Ligand−Solvent Interface by Plasmonic Absorption and Thermal Decay},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/jp8051888},
-+
+        Volume = {112},
-+
+        Year = {2008},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp8051888},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp8051888}}
-+
-+
+@article{PhysRevB.80.195406,
-+
+        Author = {Juv\'e, Vincent and Scardamaglia, Mattia and Maioli, Paolo and Crut, Aur\'elien and Merabia, Samy and Joly, Laurent and Del Fatti, Natalia and Vall\'ee, Fabrice},
-+
+        Date-Added = {2011-07-08 16:36:39 -0400},
-+
+        Date-Modified = {2011-07-08 16:36:39 -0400},
-+
+        Doi = {10.1103/PhysRevB.80.195406},
-+
+        Journal = {Phys. Rev. B},
-+
+        Month = {Nov},
-+
+        Number = {19},
-+
+        Numpages = {6},
-+
+        Pages = {195406},
-+
+        Publisher = {American Physical Society},
-+
+        Title = {Cooling dynamics and thermal interface resistance of glass-embedded metal nanoparticles},
-+
+        Volume = {80},
-+
+        Year = {2009},
-+
+        Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.80.195406}}
-+
-+
+@article{Wang10082007,
-+
+        Abstract = {At the level of individual molecules, familiar concepts of heat transport no longer apply. When large amounts of heat are transported through a molecule, a crucial process in molecular electronic devices, energy is carried by discrete molecular vibrational excitations. We studied heat transport through self-assembled monolayers of long-chain hydrocarbon molecules anchored to a gold substrate by ultrafast heating of the gold with a femtosecond laser pulse. When the heat reached the methyl groups at the chain ends, a nonlinear coherent vibrational spectroscopy technique detected the resulting thermally induced disorder. The flow of heat into the chains was limited by the interface conductance. The leading edge of the heat burst traveled ballistically along the chains at a velocity of 1 kilometer per second. The molecular conductance per chain was 50 picowatts per kelvin.},
-+
+        Author = {Wang, Zhaohui and Carter, Jeffrey A. and Lagutchev, Alexei and Koh, Yee Kan and Seong, Nak-Hyun and Cahill, David G. and Dlott, Dana D.},
-+
+        Date-Added = {2011-07-08 16:20:05 -0400},
-+
+        Date-Modified = {2011-07-08 16:20:05 -0400},
-+
+        Doi = {10.1126/science.1145220},
-+
+        Eprint = {http://www.sciencemag.org/content/317/5839/787.full.pdf},
-+
+        Journal = {Science},
-+
+        Number = {5839},
-+
+        Pages = {787-790},
-+
+        Title = {Ultrafast Flash Thermal Conductance of Molecular Chains},
-+
+        Url = {http://www.sciencemag.org/content/317/5839/787.abstract},
-+
+        Volume = {317},
-+
+        Year = {2007},
-+
+        Bdsk-Url-1 = {http://www.sciencemag.org/content/317/5839/787.abstract},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1126/science.1145220}}
-+
-+
+@article{hase:2011,
-+
+        Abstract = { In a previous article (Phys. Chem. Chem. Phys.2010, 12, 4435), nonequilibrium molecular dynamics (MD) simulations of heat transfer from a hot Au{111} substrate to an alkylthiolate self-assembled monolayer (H-SAM) were presented. The simulations were performed for an H-SAM chain length of eight carbon atoms, and a qualitative agreement with the experiments of Wang et al. (Science2007, 317, 787) was found. Here, simulation results are presented for heat transfer to H-SAM surfaces with carbon chain lengths of 10--20 carbon atoms. Relaxation times for heat transfer are extracted, compared with experiment, and a qualitative agreement is obtained. The same relaxation time is found from either the temperature of the H-SAM or the orientational disorder of the H-SAM versus time. For a simulation model with the Au substrate thermally equilibrated, the relaxation times determined from the simulations are approximately a factor of 4 larger than the experimental values. },
-+
+        Author = {Manikandan, Paranjothy and Carter, Jeffrey A. and Dlott, Dana D. and Hase, William L.},
-+
+        Date-Added = {2011-07-08 13:36:39 -0400},
-+
+        Date-Modified = {2011-07-11 16:07:01 -0400},
-+
+        Doi = {10.1021/jp200672e},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp200672e},
-+
+        Journal = {The Journal of Physical Chemistry C},
-+
+        Number = {19},
-+
+        Pages = {9622-9628},
-+
+        Title = {Effect of Carbon Chain Length on the Dynamics of Heat Transfer at a Gold/Hydrocarbon Interface: Comparison of Simulation with Experiment},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/jp200672e},
-+
+        Volume = {115},
-+
+        Year = {2011},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp200672e},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp200672e}}
-+
-+
+@article{doi:10.1021/ja00051a040,
-+
+        Author = {Rappe, A. K. and Casewit, C. J. and Colwell, K. S. and Goddard, W. A. and Skiff, W. M.},
-+
+        Date-Added = {2011-06-29 14:04:33 -0400},
-+
+        Date-Modified = {2011-06-29 14:04:33 -0400},
-+
+        Doi = {10.1021/ja00051a040},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/ja00051a040},
-+
+        Journal = {Journal of the American Chemical Society},
-+
+        Number = {25},
-+
+        Pages = {10024-10035},
-+
+        Title = {UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/ja00051a040},
-+
+        Volume = {114},
-+
+        Year = {1992},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ja00051a040},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/ja00051a040}}
-+
-+
+@article{doi:10.1021/jp034405s,
-+
+        Abstract = { We use the universal force field (UFF) developed by Rapp{\'e} et al. (Rapp{\'e}, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024) and the specific classical potentials developed from ab initio calculations for Au−benzenedithiol (BDT) molecule interaction to perform molecular dynamics (MD) simulations of a BDT monolayer on an extended Au(111) surface. The simulation system consists of 100 BDT molecules and three rigid Au layers in a simulation box that is rhombic in the plane of the Au surface. A multiple time scale algorithm, the double-reversible reference system propagator algorithm (double RESPA) based on the Nos{\'e}−Hoover dynamics scheme, and the Ewald summation with a boundary correction term for the treatment of long-range electrostatic interactions in a 2-D slab have been incorporated into the simulation technique. We investigate the local bonding properties of Au−BDT contacts and molecular orientation distributions of BDT molecules. These results show that whereas different basis sets from ab initio calculations may generate different local bonding geometric parameters (the bond length, etc.) the packing structures of BDT molecules maintain approximately the same well-ordered herringbone structure with small peak differences in the probability distributions of global geometric parameters. The methodology developed here opens an avenue for classical simulations of a metal−molecule−metal complex in molecular electronics devices. },
-+
+        Author = {Leng and Keffer, David J. and Cummings, Peter T.},
-+
+        Date-Added = {2011-04-28 11:23:28 -0400},
-+
+        Date-Modified = {2011-04-28 11:23:28 -0400},
-+
+        Doi = {10.1021/jp034405s},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp034405s},
-+
+        Journal = {The Journal of Physical Chemistry B},
-+
+        Number = {43},
-+
+        Pages = {11940-11950},
-+
+        Title = {Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/jp034405s},
-+
+        Volume = {107},
-+
+        Year = {2003},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp034405s},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp034405s}}
-+
-+
+@article{OPLSAA,
-+
+        Abstract = {null},
-+
+        Annote = {doi: 10.1021/ja9621760},
-+
+        Author = {Jorgensen, William L. and Maxwell, David S. and Tirado-Rives, Julian},
-+
+        Date = {1996/01/01},
-+
+        Date-Added = {2011-02-04 18:54:58 -0500},
-+
+        Date-Modified = {2011-02-04 18:54:58 -0500},
-+
+        Do = {10.1021/ja9621760},
-+
+        Isbn = {0002-7863},
-+
+        Journal = {Journal of the American Chemical Society},
-+
+        M3 = {doi: 10.1021/ja9621760},
-+
+        Month = {01},
-+
+        Number = {45},
-+
+        Pages = {11225--11236},
-+
+        Publisher = {American Chemical Society},
-+
+        Title = {Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids},
-+
+        Ty = {JOUR},
-+
+        Url = {http://dx.doi.org/10.1021/ja9621760},
-+
+        Volume = {118},
-+
+        Year = {1996},
-+
+        Year1 = {1996/01/01},
-+
+        Bdsk-Url-1 = {http://dx.doi.org/10.1021/ja9621760}}
-+
-+
+@article{TraPPE-UA.alkylbenzenes,
-+
+        Author = {Wick, Collin D. and Martin, Marcus G. and Siepmann, J. Ilja},
-+
+        Date-Added = {2011-02-04 18:31:46 -0500},
-+
+        Date-Modified = {2011-02-04 18:32:22 -0500},
-+
+        Doi = {10.1021/jp001044x},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp001044x},
-+
+        Journal = {The Journal of Physical Chemistry B},
-+
+        Number = {33},
-+
+        Pages = {8008-8016},
-+
+        Title = {Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/jp001044x},
-+
+        Volume = {104},
-+
+        Year = {2000},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp001044x},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp001044x}}
-+
-+
+@article{TraPPE-UA.alkanes,
-+
+        Author = {Martin, Marcus G. and Siepmann, J. Ilja},
-+
+        Date-Added = {2011-02-04 18:01:31 -0500},
-+
+        Date-Modified = {2011-02-04 18:02:19 -0500},
-+
+        Doi = {10.1021/jp972543+},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp972543%2B},
-+
+        Journal = {The Journal of Physical Chemistry B},
-+
+        Number = {14},
-+
+        Pages = {2569-2577},
-+
+        Title = {Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/jp972543%2B},
-+
+        Volume = {102},
-+
+        Year = {1998},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp972543+},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp972543+}}
-+
-+
+@article{TraPPE-UA.thiols,
-+
+        Author = {Lubna, Nusrat and Kamath, Ganesh and Potoff, Jeffrey J. and Rai, Neeraj and Siepmann, J. Ilja},
-+
+        Date-Added = {2011-02-04 17:51:03 -0500},
-+
+        Date-Modified = {2011-02-04 17:54:20 -0500},
-+
+        Doi = {10.1021/jp0549125},
-+
+        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0549125},
-+
+        Journal = {The Journal of Physical Chemistry B},
-+
+        Number = {50},
-+
+        Pages = {24100-24107},
-+
+        Title = {Transferable Potentials for Phase Equilibria. 8. United-Atom Description for Thiols, Sulfides, Disulfides, and Thiophene},
-+
+        Url = {http://pubs.acs.org/doi/abs/10.1021/jp0549125},
-+
+        Volume = {109},
-+
+        Year = {2005},
-+
+        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0549125},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0549125}}
-+
-+
+@article{vlugt:cpc2007154,
-+
+        Author = {Philipp Schapotschnikow and Ren{\'e} Pool and Thijs J.H. Vlugt},
-+
+        Date-Added = {2011-02-01 16:00:11 -0500},
-+
+        Date-Modified = {2011-02-04 18:21:59 -0500},
-+
+        Doi = {DOI: 10.1016/j.cpc.2007.02.028},
-+
+        Issn = {0010-4655},
-+
+        Journal = {Computer Physics Communications},
-+
+        Keywords = {Gold nanocrystals},
-+
+        Note = {Proceedings of the Conference on Computational Physics 2006 - CCP 2006, Conference on Computational Physics 2006},
-+
+        Number = {1-2},
-+
+        Pages = {154 - 157},
-+
+        Title = {Selective adsorption of alkyl thiols on gold in different geometries},
-+
+        Url = {http://www.sciencedirect.com/science/article/B6TJ5-4N3WYP0-1/2/66dbe8892f456c230b9b8fcd9c23f456},
-+
+        Volume = {177},
-+
+        Year = {2007},
-+
+        Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/B6TJ5-4N3WYP0-1/2/66dbe8892f456c230b9b8fcd9c23f456},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.cpc.2007.02.028}}
-+
-+
+@article{packmol,
-+
+        Author = {L. Mart\'{\i}nez and R. Andrade and Ernesto G. Birgin and Jos{\'e} Mario Mart\'{\i}nez},
-+
+        Bibsource = {DBLP, http://dblp.uni-trier.de},
-+
+        Date-Added = {2011-02-01 15:13:02 -0500},
-+
+        Date-Modified = {2011-02-01 15:14:25 -0500},
-+
+        Ee = {http://dx.doi.org/10.1002/jcc.21224},
-+
+        Journal = {Journal of Computational Chemistry},
-+
+        Number = {13},
-+
+        Pages = {2157-2164},
-+
+        Title = {PACKMOL: A package for building initial configurations for molecular dynamics simulations},
-+
+        Volume = {30},
-+
+        Year = {2009}}
-+
-+
+@article{kuang:164101,
-+
+        Author = {Shenyu Kuang and J. Daniel Gezelter},
-+
+        Date-Added = {2011-01-31 17:12:35 -0500},
-+
+        Date-Modified = {2011-01-31 17:12:35 -0500},
-+
+        Doi = {10.1063/1.3499947},
-+
+        Eid = {164101},
-+
+        Journal = {The Journal of Chemical Physics},
-+
+        Keywords = {linear momentum; molecular dynamics method; thermal conductivity; total energy; viscosity},
-+
+        Number = {16},
-+
+        Numpages = {9},
-+
+        Pages = {164101},
-+
+        Publisher = {AIP},
-+
+        Title = {A gentler approach to RNEMD: Nonisotropic velocity scaling for computing thermal conductivity and shear viscosity},
-+
+        Url = {http://link.aip.org/link/?JCP/133/164101/1},
-+
+        Volume = {133},
-+
+        Year = {2010},
-+
+        Bdsk-Url-1 = {http://link.aip.org/link/?JCP/133/164101/1},
-+
+        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3499947}}
-+
+@article{muller:014102,
+        Author = {Thomas J. Muller and Michael Al-Samman and Florian Muller-Plathe},
+        Date-Added = {2010-09-16 19:19:25 -0400},
+        Title = {ON THE MOLECULAR MECHANISM OF THERMAL-DIFFUSION IN LIQUIDS},
+        Unique-Id = {ISI:A1993MQ34500009},
+        Volume = {80},
-<
+        Year = {1993}
-<
+}
->
+        Year = {1993}}
+@article{HeX:1994,
+        Abstract = {This paper presents a new algorithm for non-equilibrium molecular
+        Title = {NONEQUILIBRIUM MOLECULAR-DYNAMICS CALCULATION OF HEAT-CONDUCTION IN LIQUID AND THROUGH LIQUID-GAS INTERFACE},
+        Unique-Id = {ISI:A1994MY17400001},
+        Volume = {81},
-<
+        Year = {1994}
-<
+}
->
+        Year = {1994}}
+@article{plech:195423,
+        Author = {A. Plech and V. Kotaidis and S. Gresillon and C. Dahmen and G. von Plessen},
+        Title = {{OpenMD, an open source engine for molecular dynamics}}}
+@inbook{AshcroftMermin,
-+
+        Address = {Belmont, CA},
+        Author = {Neil W. Ashcroft and N.~David Mermin},
+        Date-Added = {2010-07-12 14:26:49 -0400},
+        Date-Modified = {2010-07-22 13:37:20 -0400},
+        Pages = {21},
+        Publisher = {Brooks Cole},
+        Title = {Solid State Physics},
-<
+        Year = {1976},
-<
+        Address = {Belmont, CA}
-<
+}
->
+        Year = {1976}}
+@book{WagnerKruse,
+        Address = {Berlin},
+        Date-Modified = {2010-07-12 14:13:44 -0400},
+        Publisher = {Springer-Verlag},
+        Title = {Properties of Water and Steam, the Industrial Standard IAPWS-IF97 for the Thermodynamic Properties and Supplementary Equations for Other Properties},
-<
+        Year = {1998}
-<
+}
->
+        Year = {1998}}
+@article{ISI:000266247600008,
+        Abstract = {Temperature dependence of viscosity of butyl-3-methylimidazolium
+        Bdsk-Url-1 = {http://doi.acm.org/10.1145/384101.384119}}
+@article{Fennell06,
-<
+        Author = {C.~J. Fennell and J.~D. Gezelter},
-<
+        Date-Added = {2006-08-24 09:49:57 -0400},
-<
+        Date-Modified = {2006-08-24 09:49:57 -0400},
-<
+        Doi = {10.1063/1.2206581},
-<
+        Journal = {J. Chem. Phys.},
-<
+        Number = {23},
-<
+        Pages = {234104(12)},
-<
+        Rating = {5},
-<
+        Read = {Yes},
-<
+        Title = {Is the \uppercase{E}wald summation still necessary? \uppercase{P}airwise alternatives to the accepted standard for long-range electrostatics},
-<
+        Volume = {124},
-<
+        Year = {2006}}
->
+        Author = {C.~J. Fennell and J.~D. Gezelter},
->
+        Date-Added = {2006-08-24 09:49:57 -0400},
->
+        Date-Modified = {2006-08-24 09:49:57 -0400},
->
+        Doi = {10.1063/1.2206581},
->
+        Journal = {J. Chem. Phys.},
->
+        Number = {23},
->
+        Pages = {234104(12)},
->
+        Rating = {5},
->
+        Read = {Yes},
->
+        Title = {Is the \uppercase{E}wald summation still necessary? \uppercase{P}airwise alternatives to the accepted standard for long-range electrostatics},
->
+        Volume = {124},
->
+        Year = {2006},
->
+        Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2206581}}
-<
+@Book{Sommese2005,
-<
+  author =       {Andrew J. Sommese and Charles W. Wampler},
-<
+  title =        {The numerical solution of systems of polynomials arising in engineering and science},
-<
+  publisher =    {World Scientific Press},
-<
+  year =         2005,
-<
+  address =      {Singapore}
-<
+}
-<
->
+@book{Sommese2005,
->
+        Address = {Singapore},
->
+        Author = {Andrew J. Sommese and Charles W. Wampler},
->
+        Publisher = {World Scientific Press},
->
+        Title = {The numerical solution of systems of polynomials arising in engineering and science},
->
+        Year = 2005}

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Comparing interfacial/interfacial.bib (file contents): Revision 3719 by skuang, Fri Jan 28 18:30:09 2011 UTC vs. Revision 3737 by skuang, Tue Jul 12 22:11:11 2011 UTC

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Comparing interfacial/interfacial.bib (file contents):
Revision 3719 by skuang, Fri Jan 28 18:30:09 2011 UTC vs.
Revision 3737 by skuang, Tue Jul 12 22:11:11 2011 UTC