scholarly journals Quasiharmonic lattice-dynamics and molecular-dynamics calculations for the Lennard-Jones solids

1998 ◽  
Vol 58 (1) ◽  
pp. 206-212 ◽  
Author(s):  
Raffaele Guido Della Valle ◽  
Elisabetta Venuti
Keyword(s):  
Molecular Dynamics ◽  
Lattice Dynamics ◽  
Lennard Jones ◽  
Molecular Dynamics Calculations

Comparison of Spectral Energy Density Methods for Predicting Phonon Properties

2012 ◽  
Author(s):  
Jason M. Larkin ◽  
Alexandre D. Massicotte ◽  
Joseph E. Turney ◽  
Alan J. H. McGaughey ◽  
Cristina H. Amon
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Energy Density ◽  
Lattice Dynamics ◽  
Dynamics Simulation ◽  
Spectral Energy ◽  
Spectral Energy Density ◽  
Lennard Jones ◽  
Density Methods ◽  
Phonon Properties

To predict the thermal conductivity of a dielectric or insulating material requires the phonon frequencies and lifetimes. Techniques for predicting these quantities have been proposed based in molecular dynamics simulation and lattice dynamics calculations. Here, two expressions for the phonon spectral energy density are described and applied to two test systems: Lennard-Jones argon and Stillinger-Weber silicon. One spectral energy density expression is derived from lattice dynamics theory, while the other uses only the atomic velocities from molecular dynamics simulation. We find that while the spectral energy density using only atomic velocities can predict the phonon frequencies, it is not generally able to predict the lifetimes due to terms omitted in the derivation.

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

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