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  • Title: Comparing landscape calculations with calorimetric data on ortho-terphenyl, and the question of the configurational fraction of the excess entropy.
    Author: Goldstein M.
    Journal: J Chem Phys; 2005 Dec 22; 123(24):244511. PubMed ID: 16396553.
    Abstract:
    Mossa et al. [Phys. Rev. E 65, 041205 (2002)] have calculated the total and configurational entropies of supercooled ortho-terphenyl liquid using the potential-energy landscape formalism and a simplified model of the intermolecular potential. I show here that the agreement of their calculated configurational entropy with the experimental data depends on what is assumed about the configurational fraction of the excess entropy and its temperature dependence. In particular, if the configurational fraction is taken as 0.70 and independent of temperature the agreement is excellent; if a marked temperature dependence of that fraction inferred from calorimetric data is assumed the agreement is only fair at best. This marked temperature dependence of the configurational fraction also implies some implausible behavior of contributions to the excess entropy at the Kauzmann temperature, but no obvious reason for disregarding it presents itself.
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