Enhanced septahedral ordering in cold Lennard-Jones fluids.
نویسندگان
چکیده
We report molecular dynamics calculations on a two-component, cold, 15,625 particle, three-dimensional Lennard-Jones fluid. 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 , time-correlation functions, and wavelet density decompositions. The spherical invariants show that noncrystalline septahedral () ordering is important, especially at low temperature. While < Q210> could arise from icosahedral ordering, its behavior so closely tracks that of the nonicosahedral that alternative origins for 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. Volume wavelet decompositions show that when T is reduced, the correlation length of increases, especially below T=0.7 , but that the correlation length of is independent of T .
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ورودعنوان ژورنال:
- Physical review. E, Statistical, nonlinear, and soft matter physics
دوره 72 2 Pt 1 شماره
صفحات -
تاریخ انتشار 2005