Entropy, diffusivity and the energy landscape of a waterlike fluid

Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landsca...

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Bibliographic Details
Published in:The Journal of chemical physics 2010-06, Vol.132 (23), p.234509-234509-8
Main Authors: Barros de Oliveira, Alan, Salcedo, Evy, Chakravarty, Charusita, Barbosa, Marcia C.
Format: Article
Language:English
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Summary:Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and waterlike liquid-state anomalies are performed to obtain an understanding of the relationship between thermodynamics, transport properties, and the potential energy landscape. Rosenfeld scaling of diffusivities with the thermodynamic excess and pair correlation entropy is demonstrated for this model. The INM spectra are shown to carry information about the dynamical consequences of the interplay between length scales characteristic of anomalous fluids, such as bimodality of the real and imaginary branches of the frequency distribution. The INM spectral information is used to partition the liquid entropy into two contributions associated with the real and imaginary frequency modes; only the entropy contribution from the imaginary branch captures the nonmonotonic behavior of the excess entropy and diffusivity in the anomalous regime of the fluid.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3429254