Linking density functional and mode coupling models for supercooled liquids

Premkumar, Leishangthem ; Bidhoodi, Neeta ; Das, Shankar P. (2016) Linking density functional and mode coupling models for supercooled liquids The Journal of Chemical Physics, 144 (12). Article ID 124511. ISSN 0021-9606

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We compare predictions from two familiar models of the metastable supercooled liquid, respectively, constructed with thermodynamic and dynamic approaches. In the so called density functional theory the free energyF[ρ] of the liquid is a functional of the inhomogeneous density ρ(r). The metastable state is identified as a local minimum of F[ρ]. The sharp density profile characterizing ρ(r) is identified as a single particle oscillator, whose frequency is obtained from the parameters of the optimum density function. On the other hand, a dynamic approach to supercooled liquids is taken in the mode coupling theory (MCT) which predict a sharp ergodicity-non-ergodicity transition at a critical density. The single particle dynamics in the non-ergodic state, treated approximately, represents a propagating mode whose characteristic frequency is computed from the corresponding memory function of the MCT. The mass localization parameters in the above two models (treated in their simplest forms) are obtained, respectively, in terms of the corresponding natural frequencies depicted and are shown to have comparable magnitudes.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:99412
Deposited On:26 Jul 2016 11:39
Last Modified:26 Jul 2016 11:39

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