High-Temperature Glass Transition in Model C<sub>60</sub>

Abramo, M. C.; Caccamo, C.; Costa, Dino; Ruberto, R.

doi:10.1021/jp046995f

Cited by 5 publications

(34 citation statements)

References 32 publications

(59 reference statements)

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“…Our results are readily testable using molecular-dynamics computer simulation, such as performed recently [30,31,32].…”

Section: Discussionmentioning

confidence: 84%

“…The uncertainty coming from the potential modeling is much greater than the one due to different OZ closures. Also included in the figure as crosses are some MD simulation results [30] for ρ g (T ), determined from the nonequilibrium system following a temperature-quench. As expected (due to the cutting off of the MCT glass transition by hopping processes), ρ g > ρ c .…”

Section: Resultsmentioning

confidence: 99%

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Glass transition in fullerenes: Mode-coupling theory predictions

Greenall

Voigtmann

2006

The Journal of Chemical Physics

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We report idealized mode-coupling theory results for the glass transition of ensembles of model fullerenes interacting via phenomenological two-body potentials. Transition lines are found for C60, C70 and C96 in the temperature-density plane. We argue that the observed glass-transition behavior is indicative of kinetic arrest that is strongly driven by the inter-particle attraction in addition to excluded-volume repulsion. In this respect, these systems differ from most standard glass-forming liquids. They feature arrest that occurs at lower densities and that is stronger than would be expected for repulsion-dominated hard-sphere-like or Lennard-Jones-like systems. The influence of attraction increases with increasing the number of carbon atoms per molecule. However, unrealistically large fullerenes would be needed to yield behavior reminiscent of recently investigated model colloids with strong short-ranged attraction (glass-glass transitions and logarithmic decay of time-correlation functions).

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“…Our results are readily testable using molecular-dynamics computer simulation, such as performed recently [30,31,32].…”

Section: Discussionmentioning

confidence: 84%

Section: Resultsmentioning

confidence: 99%

Glass transition in fullerenes: Mode-coupling theory predictions

Greenall

Voigtmann

2006

The Journal of Chemical Physics

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“…Moreover, the features of the MCT non-ergodicity parameter and the overall behavior of the glass transition line indicate the crossover to an attractive-glass behavior at relatively low temperatures, thereby expanding the scenario emerging from previous simulations. MD simulations have shown in fact evidences of a repulsive glass only, over the whole temperature range investigated [2,3]. The possibility that an attractive glass can exist for the Girifalco model appears somewhat unexpected on the basis of the broad analysis carried out in ref [14], in which a Yukawa model with parameters compatible with the decay rate of the Girifalco potential displays a repulsive glass only.…”

Section: Introductionmentioning

confidence: 95%

“…The onset of a glassy phase characterized by positional disorder in the Girifalco central potential model of C 60 [1] has been recently documented by some of us via Molecular Dynamics (MD) studies [2,3]. Interest in the vitrification process in fullerenes stems not only from the intrinsic relevance of this class of materials, but also from the nature of their interparticle interaction.…”

Section: Introductionmentioning

confidence: 99%

“…Besides our simulations investigations [2,3], the study of the glass transition line in the Girifalco model has been recently addressed by Greenall and Voigtmann [19]. In ref [19] these authors carry out ideal MCT calculations, using as input data for the theory the static structure factors S(k) obtained from the Hypernetted Chain (HNC) and Percus-Yevick (PY) liquid state theories [20].…”

Section: Introductionmentioning

confidence: 99%

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Glass Transition Line in C₆₀: A Mode-Coupling/Molecular-Dynamics Study

Costa¹,

Ruberto²,

Sciortino³

et al. 2007

J. Phys. Chem. B

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We report a study of the mode-coupling theory (MCT) glass transition line for the Girifalco model of C60 fullerene. The equilibrium static structure factor of the model, the only required input for the MCT calculations, is provided by molecular dynamics simulations. The glass transition line develops inside the metastable liquid-solid coexistence region and extends down in temperature, terminating on the liquid side of the metastable portion of the liquid-vapor binodal. The vitrification locus does not show re-entrant behavior. A comparison with previous computer simulation estimates of the location of the glass line suggests that the theory accurately reproduces the shape of the arrest line in the density-temperature plane. The theoretical HNC and MHNC structure factors (and consequently the corresponding MCT glass line) compare well with the numerical counterpart. These evidences confirm the conclusion drawn in previous works about the existence of a glassy phase for the fullerene model at issue.

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Phase and Glass Transitions in Short-Range Central Potential Model Systems: The Case of C₆₀

et al. 2005

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Extensive molecular dynamics simulations show that a short-range central potential, suited to model C60, undergoes a high temperature transition to a glassy phase characterized by the positional disorder of the constituent particles. Crystallization, melting, and sublimation, which also take place during the simulation runs, are illustrated in detail. It turns out that vitrification and the mentioned phase transitions occur when the packing fraction of the system-defined in terms of an effective hard-core diameter-equals that of hard spheres at their own glass and melting transition, respectively. A close analogy also emerges between our findings and recent mode coupling theory calculations of structural arrest lines in a similar model of protein solutions. We argue that the conclusions of the present study might hold for a wide class of potentials currently employed to mimic interactions in complex fluids (some of which are of biological interest), suggesting how to achieve at least qualitative predictions of vitrification and crystallization in those systems.

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High-Temperature Glass Transition in Model C₆₀

Cited by 5 publications

References 32 publications

Glass transition in fullerenes: Mode-coupling theory predictions

Glass transition in fullerenes: Mode-coupling theory predictions

Glass Transition Line in C₆₀: A Mode-Coupling/Molecular-Dynamics Study

Phase and Glass Transitions in Short-Range Central Potential Model Systems: The Case of C₆₀

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High-Temperature Glass Transition in Model C60

Cited by 5 publications

References 32 publications

Glass transition in fullerenes: Mode-coupling theory predictions

Glass transition in fullerenes: Mode-coupling theory predictions

Glass Transition Line in C60: A Mode-Coupling/Molecular-Dynamics Study

Phase and Glass Transitions in Short-Range Central Potential Model Systems: The Case of C60

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Product

Resources

About

High-Temperature Glass Transition in Model C₆₀

Glass Transition Line in C₆₀: A Mode-Coupling/Molecular-Dynamics Study

Phase and Glass Transitions in Short-Range Central Potential Model Systems: The Case of C₆₀