A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity

Muller-Plathe, Florian
April 1997
Journal of Chemical Physics;4/8/1997, Vol. 106 Issue 14, p6082
Academic Journal
Presents a nonequilibrium dynamics method for calculating the thermal conductivity. Reversal of the method of the usual cause and effect approach; Compatibility with periodic boundary conditions; Conservation of total energy; Testing of the scheme on Lennard-Jones fluid.


Related Articles

  • Nonequilibrium Steady State Thermodynamics and Fluctuations for Stochastic Systems. Taniguchi, Tooru; Cohen, E. // Journal of Statistical Physics;Feb2008, Vol. 130 Issue 4, p633 

    We use the work done on and the heat removed from a system to maintain it in a nonequilibrium steady state for a thermodynamic-like description of such a system as well as of its fluctuations. Based on an extended Onsager-Machlup theory for nonequilibrium steady states we indicate two...

  • Thermoelasticity and entropy flow. Verhás, József // Proceedings of the Estonian Academy of Sciences;2008, Vol. 57 Issue 3, p142 

    The well-known theories of thermoelasticity are based on thermal expansion, and recently the theory of heat conduction has been looked into for improvements. The reason is that heat conduction is described with scalar and vector variables but elasticity with second order tensors, and in linear...

  • Determination of the limit of applicability of the parabolic equation of heat conduction. A. Kostanovskii; M. Kostanovskaya // Measurement Techniques;Jun2008, Vol. 51 Issue 6, p642 

    Abstract  A criterion is proposed which enables breakdown of the parabolic model of heat conduction for isotropic materials, in which there are no phase transitions, to be revealed, and which defines the conventional boundary between the linear and nonlinear regimes of nonequilibrium...

  • Steady State Thermodynamics. Sasa, Shin-ichi; Tasaki, Hal // Journal of Statistical Physics;Oct2006, Vol. 125 Issue 1, p125 

    The present paper reports our attempt to search for a new universal framework in nonequilibrium physics. We propose a thermodynamic formalism that is expected to apply to a large class of nonequilibrium steady states including a heat conducting fluid, a sheared fluid, and an electrically...

  • A Model of Heat Conduction. Collet, P.; Eckmann, J.-P. // Communications in Mathematical Physics;Apr2009, Vol. 287 Issue 3, p1015 

    In this paper, we first define a deterministic particle model for heat conduction. It consists of a chain of N identical subsystems, each of which contains a scatterer and with particles moving among these scatterers. Based on this model, we then derive heuristically, in the limit of N →...

  • Concerning the formulation of the irreversibility principle in locally nonequilibrium thermodynamics. Shnip, A. // Journal of Engineering Physics & Thermophysics;Sep2010, Vol. 83 Issue 4, p715 

    It is shown that in the existing locally nonequilibrium thermodynamic theory there are a number of paradoxes that can be interpreted as an indication that the used formulation of the second law of thermodynamics is insufficiently complete. An additional thermodynamic postulate allowing one to...

  • Temperature dependence of transient and steady-state gate currents in HfO2 capacitors. Monzio Compagnoni, Christian; Spinelli, Alessandro S.; Bianchini, Andrea; Lacaita, Andrea L.; Spiga, Sabina; Scarel, Giovanna; Wiemer, Claudia; Fanciulli, Marco // Applied Physics Letters;9/4/2006, Vol. 89 Issue 10, p103504 

    The authors investigated the temperature dependence of transient and steady-state gate currents in HfO2 capacitors from 300 to 75 K. They show that transient currents measured on very thin (5 nm) HfO2 layers keep a power-law time dependence when temperature decreases to 75 K, with only a small...

  • A molecular dynamics study on heat conduction characteristics in DPPC lipid bilayer. Nakano, Takeo; Kikugawa, Gota; Ohara, Taku // Journal of Chemical Physics;10/21/2010, Vol. 133 Issue 15, p154705 

    In this paper, nonequilibrium molecular dynamics simulations were performed on a single component 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine lipid bilayer in order to investigate the thermal conductivity and its anisotropy. To evaluate the thermal conductivity, we applied a constant heat...

  • Current fluctuations in a two dimensional model of heat conduction. Pérez-Espigares, Carlos; Garrido, Pedro L.; Hurtado, Pablo I. // AIP Conference Proceedings;3/24/2011, Vol. 1332 Issue 1, p290 

    In this work we study numerically and analytically current fluctuations in the two-dimensional Kipnis-Marchioro-Presutti (KMP) model of heat conduction. For that purpose, we use a recently introduced algorithm which allows the direct evaluation of large deviations functions. We compare our...


Read the Article

Courtesy of

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics