We calculate the thermal conductivity of supercritical and liquid carbon dioxide using a recently developed nonequilibrium molecular dynamics (NEMD) algorithm for molecular fluids. We evaluate the translational, rotational, potential energy and force contributions to the heat flux separately. We find that at high density both the rotational contribution for a nonspherical molecule and the contr...

Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics simulations to predict the thermal conductivity. The densityfunctional theory with local-density approximations is first used to calculate the total energies for many artificially distorted Bi2Te3 configurations to produce the energy surface. T...

We use matrix model to study thermal phase in bubbling half-BPS type IIB geometries with SO(4) × SO(4) symmetry. In near horizon limit, we find that thermal vacuum of bubbling geometries have disjoint parts, and each part is one phase of thermal system. We connect the thermal dynamics of bubbling geometries with one dimension fermions thermal system. Finally, we try to give a new possible way t...

We discuss several post-processing issues in molecular dynamics (MD) calculation of lattice thermal conductivity using the Green–Kubo formula. For crystals with high thermal conductivity such as SiC, converting the MD raw data on heat current fluctuations into thermal conductivity result is non-trivial. One can accelerate the process using Fast Fourier Transform and the spectral method. A few m...

Transport properties of isotropic uids composed of hard ellipsoids of revolution are studied using molecular dynamics simulation. The self diiusion coeecient, the shear viscosity and the thermal conductivity are evaluated for a range of densities and elongations and are compared with the results from an Enskog kinetic theory for nonspherical bodies. The full anisotropic pair correlation functio...

The thermal conductivities of empty and water-filled single-walled carbon nanotubes CNTs with diameters between 0.83 and 1.36 nm and lengths ranging from 200 to 1400 nm are predicted using molecular dynamics simulation. Using a direct application of the Fourier law, we explore the transition to fully diffusive phonon transport with increasing CNT length. For empty CNTs, we find that the CNT len...

A fuel cell is an electro-chemical tool capable of converting chemical energy into electricity. High operating temperature of solid oxide fuel cell, between 700oC to 1000oC, causes thermal stress. Thermal stress causes gas escape, structure variability and cease operation of the SOFC before its lifetime.The purpose of the current paper is to present a method that predicts ...

http://dx.doi.org/10.1016/j.commatsci.2014.12.036 0927-0256/ 2015 Elsevier B.V. All rights reserved. ⇑ Corresponding author at: Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany. Tel.: +49 176 68195567; fax: +49 364 358 4511. E-mail address: [email protected] (B. Mortazavi). Bohayra Mortazavi a,b,⇑, Gianaurelio Cuniberti , Timon Rabc...

Chemical strengthening via ion exchange, thermal tempering, and lamination are proven techniques for the strengthening of oxide glasses. For each of these techniques, the strengthening mechanism is conventionally ascribed to the linear superposition of the compressive stress (CS) profile on the glass surface. However, in this work, we use molecular dynamics simulations to reveal the underlying ...

Many random substitutional solid solutions (alloys) will display a tendency to chemically order given the appropriate kinetic and thermodynamic conditions. Such order-disorder transitions will result in major crystallographic reconfigurations, where the atomic basis, symmetry, and periodicity of the alloy change dramatically. Consequently, phonon behavior in these alloys will vary greatly depen...