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# Potential-tuning molecular dynamics studies of fusion, and the question of ideal glassformers: (I) The Gay-Berne model

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### Abstract

The ability of some liquids to vitrify during supercooling is usually seen as a consequence of the rates of crystal nucleation (and/or crystal growth) becoming small- thus a matter of kinetics. However there is evidence, dating back to the empirics of coal briquetting for maximum trucking efficiency, that ellipsoids pack efficiently when disordered. Noting that key studies of non-spherical object packing have never been followed from hard ellipsoids or spherocylinders (diatomics excepted) into the world of molecules with attractive forces, we have made a molecular dynamics MD study of crystal melting and glass formation on the Gay- Berne (G-B) model of ellipsoidal objects across the aspect ratio range of the hard ellipsoid studies. Here we report that, in the aspect ratio range of maximum ellipsoid packing efficiency, various G-B crystalline states, that cannot be obtained directly from the liquid, disorder spontaneously near 0 K and transform to liquids without any detectable enthalpy of fusion. Without claiming to have proved the existence of single component examples, we use the present observations, together with our knowledge of non-ideal mixing effects, to discuss the probable existence of "ideal glassformers" - single or multicomponent liquids that vitrify before ever becoming metastable with respect to crystals. The existence of crystal-free routes to the glassy state removes any precrystalline fluctuation perspective from the "glass problem". Unexpectedly we find that liquids with aspect ratios in the "crystallophobic" range also behave in an unusual (non-hysteritic) way during temperature cycling through the glass transition. We link this to the highly volume fraction-sensitive ("fragile") behavior observed in recent hard dumbbell studies at similar length/diameter ratios.

### Most cited references8

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### Improving the density of jammed disordered packings using ellipsoids.

(2004)
Packing problems, such as how densely objects can fill a volume, are among the most ancient and persistent problems in mathematics and science. For equal spheres, it has only recently been proved that the face-centered cubic lattice has the highest possible packing fraction phi=pi/18 approximately 0.74. It is also well known that certain random (amorphous) jammed packings have phi approximately 0.64. Here, we show experimentally and with a new simulation algorithm that ellipsoids can randomly pack more densely-up to phi= 0.68 to 0.71 for spheroids with an aspect ratio close to that of M&M's Candies-and even approach phi approximately 0.74 for ellipsoids with other aspect ratios. We suggest that the higher density is directly related to the higher number of degrees of freedom per particle and thus the larger number of particle contacts required to mechanically stabilize the packing. We measured the number of contacts per particle Z approximately 10 for our spheroids, as compared to Z approximately 6 for spheres. Our results have implications for a broad range of scientific disciplines, including the properties of granular media and ceramics, glass formation, and discrete geometry.
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### Superdense Crystal Packings of Ellipsoids

(2004)
Particle packing problems have fascinated people since the dawn of civilization, and continue to intrigue mathematicians and scientists. Resurgent interest has been spurred by the recent proof of Kepler's conjecture: the face-centered cubic lattice provides the densest packing of equal spheres with a packing fraction $$\phi\approx0.7405$$ \cite{Kepler_Hales}. Here we report on the densest known packings of congruent ellipsoids. The family of new packings are crystal (periodic) arrangements of nearly spherically-shaped ellipsoids, and always surpass the densest lattice packing. A remarkable maximum density of $$\phi\approx0.7707$$ is achieved for both prolate and oblate ellipsoids with aspect ratios of $$\sqrt{3}$$ and $$1/\sqrt{3}$$, respectively, and each ellipsoid has 14 touching neighbors. Present results do not exclude the possibility that even denser crystal packings of ellipsoids could be found, and that a corresponding Kepler-like conjecture could be formulated for ellipsoids.
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### Random packings of spheres and spherocylinders simulated by mechanical contraction.

(2003)
We introduce a simulation technique for creating dense random packings of hard particles. The technique is particularly suited to handle particles of different shapes. Dense amorphous packings of spheres have been formed, which are consistent with the existing work on random sphere packings. Packings of spherocylinders have also been simulated out to the large aspect ratio of alpha=160.0. Our method packs randomly oriented spherocylinders to densities that reproduce experimental results on anisotropic powders and colloids very well. Interestingly, the highest packing density of phi=0.70 is achieved for very short spherocylinders rather than spheres. This suggests that slightly changing the shapes of the particles forming a hard sphere glass could cause it to melt. Comparisons between the equilibrium phase diagram for hard spherocylinders and the densest possible amorphous packings have interesting implications on the crystallization of spherocylinders as a function of aspect ratio.
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### Author and article information

###### Journal
11 November 2010
2011-06-07
###### Article
1011.2810