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Potential-tuning molecular dynamics studies of fusion, and the question of ideal glassformers: (I) The Gay-Berne model | | Vitaliy Kapko
; Dmitry V. Matyushov
; C. Austen Angell
; | | Date: |
12 Nov 2010 | | 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 [1] - thus a matter of kinetics. However there is evidence,
dating back to the empirics of coal briquetting for maximum trucking efficiency
[2] that some object shapes find little advantage in self- assembly to ordered
structures - meaning random packings prevail. Noting that key studies of
non-spherical object packing have never been followed from hard ellipsoids
[3,4] or spherocylinders [5] into the world of molecules with attractive
forces, we have carried out potential tuning MD studies on the behavior of the
Gay-Berne (G-B) model [6] at aspect ratios in the range of the hard ellipsoid
studies. Here we report that, in the aspect ratio range of maximum ellipsoid
packing efficiency, some G-B crystalline states disorder spontaneously near 0 K
and transform to liquids without any detectable enthalpy of fusion. Cooling of
the liquids in this range reveal unusual vitrification behavior and, possibly,
extreme fragility. We use the observations to discuss the possible existence of
"ideal glassformers" - those that vitrify before ever becoming metastable with
respect to crystals. | | Source: | arXiv, 1011.2810 | | Services: | Forum | Review | PDF | Favorites | |
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