Atomistic simulations of the thermal conductivity of liquids
نویسندگان
چکیده
منابع مشابه
Thermal conductivity of strongly coupled Yukawa liquids.
The thermal conductivity of strongly coupled Yukawa liquids, being relevant to dusty plasmas, is calculated from nonequilibrium molecular dynamics simulations. The calculations cover a wide range of plasma coupling (Gamma) and screening (kappa) parameters and yield data which are generally in good agreement with the results of recent independent calculations. An improved analytical formula, rel...
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Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2 for a range of temperatures. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations which can be identified with mixed metal-Boron optical phonon modes. A...
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The thermal properties of Si nanowires (NWs) are of high interest for a variety of applications such as thermal management and thermoelectricity. Most simulation studies to date use the Si bulk dispersion within a confined geometry. The phonon dispersion in ultra-narrow 1D NWs, however, is different from the bulk dispersion, and can lead to different thermal properties. In this work, we study t...
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Protic ionic liquids (PILs) are of great interest as electrolytes in various energy applications. Molecular dynamics simulations of trialkylammonium (with varying alkyl group such as methyl, ethyl, and n-propyl) triflate PILs are performed to characterize the influence of the alkyl group on the acidic site (N-H) of the ammonium cation. Spatial distribution function of anions over this site on t...
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2020
ISSN: 2475-9953
DOI: 10.1103/physrevmaterials.4.053801