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Enhanced Septahedral Ordering in Cold Lennard-Jones Fluids by Whitford, Paul C.; Phillies, George D. J. is a scholarly article available to read on EtoBox.

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We report molecular dynamics calculations on two-component, cold (1.2 > T > 0.56 in natural units), three-dimensional Lennard-Jones fluids. Our system was small (7813 A, 7812 B particles), dense (N/V = 1.30), and distinctly finite (L \times L \times L cube, periodic boundary conditions, with L=22.96 \sigma_AA), \sigma_AA being the range of the $AA$ interaction in the Lennard-Jones potential U_{ij} = 4 \epsilon[(\sigma_ij/r)^12 -(\sigma_ij/r)^6]. We calculated spherical harmonic components Q_LM for the density of particles in the first coordination shell of each particle, as well as their spherical invariants <(Q_L)^2>, time-correlation functions and wavelet density decompositions. The spherical invariants show that non-crystalline septahedral <(Q_{7)^2> ordering is important, especially at low temperature. While <(Q_10)^2> could arise from icosahedral ordering, its behavior so closely tracks that of the nonicosahedral <(Q_11)^2> that alternative origins for <(Q_10)^2> need to be considered. Time correlation functions of spherical harmonic components are bimodal, with a faster temperature-independent mode and a slow, strongly temperature-dependent mode. Microviscosities inferred fro

Author

Whitford, Paul C.; Phillies, George D. J.

Published

2005

Language

EN