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dc.contributor.authorPopov, Alexander V.en_US
dc.contributor.authorViehman, Douglas C.en_US
dc.contributor.authorHernandez, Rigobertoen_US
dc.date.accessioned2013-05-29T18:28:37Z
dc.date.available2013-05-29T18:28:37Z
dc.date.issued2011-03
dc.identifier.citationPopov, Alexander V. and Viehman, Douglas C. and Hernandez, Rigoberto, "Nonequilibrium heat flows through a nanorod sliding across a surface," Journal of Chemical Physics, 134, 10, (March 14 2011)en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/47104
dc.description© 2011 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.3561296en_US
dc.descriptionDOI: 10.1063/1.3561296en_US
dc.description.abstractThe temperature-ramped irreversible Langevin equation [A. V. Popov and R. Hernandez, J. Chem. Phys. 134, 244506 (2007)] has been seen to describe the nonequilibrium atomic oscillations of a nanorod dragged across a surface. The nanorod and surface consist of hydroxylated α-Al₂O₃ layers as was studied earlier by Hase and co-workers [J. Chem. Phys. 122, 094713 (2005)]. The present approach corresponds to the reduced Frenkel–Kontorova–Tomlinson model in which only one element of the vibrational chain representing a surface layer is considered explicitly. The key new concept centers on a separation of the environment into two effective reduced-dimensional baths: an equilibrium bath arising from the thermostated vibrations of the crystal lattice and a nonequilibrium bath arising from driven oscillations at the contact between the nanorod and the surface. The temperature of the latter is defined by the mean energy of a representative atomic oscillator for a given layer. The temporal temperature fluctuations and the dependence of the static part of the temperature on the sliding velocity are close to those found in the MD simulations of Hase and co-workers.en_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectHeat transferen_US
dc.subjectMolecular dynamics methoden_US
dc.subjectMolecule-surface impacten_US
dc.subjectNanorodsen_US
dc.subjectNonequilibrium thermodynamicsen_US
dc.subjectSliding frictionen_US
dc.titleNonequilibrium heat flows through a nanorod sliding across a surfaceen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Computational Molecular Science and Technologyen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.3561296


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