2010/02/19 by Alan Barros de Oliveira, Evy Salcedo, Evy A. Salcedo Torres +2
Engineering · Materials Science · Physics and Astronomy · #Bimodality #Configuration entropy #Entropy (arrow of time) #Material Dynamics and Properties #Normal mode #Phase Equilibria and Thermodynamics #Scaling #Spectroscopy and Quantum Chemical Studies #Thermal diffusivity #Wavenumber #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.3429254
arxiv created 2010/02/19 · openalex publication_date 2010/06/17 · arxiv updated 2015/05/18 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.