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Ney M. Barraz Jr.

Publications and source records attributed to Ney M. Barraz Jr..

2 recordsLinked to original sources

Thermodynamic, Dynamic, Structural and Excess Entropy Anomalies for core-softened potentials

Using molecular dynamic simulations we study three families of continuous core-softened potentials consisting of two length scales: a shoulder scale and an attractive scale. All the families have the same slope between the two length scales but exhibit different potential energy gap between them. For each family three shoulder depths are analyzed. We show that all these systems exhibit a liquid-liquid phase transition between a high density liquid phase and a low density liquid phase ending at a critical point. The critical temperature is the same for all cases suggesting that the critical temperature is only dependent on the slope between the two scales. The critical pressure decreases with the decrease of the potential energy gap between the two scales suggesting that the pressure is responsible for forming the high density liquid. We also show, using the radial distribution function and the excess entropy analysis, that the density, the diffusion and the structural anomalies are present if particles move from the attractive scale to the shoulder scale with the increase of the temperature indicating that the anomalous behavior depends only in what happens up to the second coordination shell.

cond-mat.stat-mech↗

Thermodynamic, Dynamic and Structural Anomalies for Shoulder-like potentials

Using molecular dynamic simulations we study a family of continuous core-softened potentials consisting of a hard core, a shoulder at closest distances and an attractive well at further distance. The repulsive shoulder and the well distances represent two length scales. We show that if the first scale, the shoulder, is repulsive or has a small well, the potential has a region in the pressure-temperature phase diagram with density, diffusion and structural anomalies. However, if the closest scale becomes a deep attractive well the regions in the pressure-temperature phase diagram where the three anomalies are present shrink and disappear. This result enables us to predict by the shape of the core-softened potential if anomalies would or would not be present.

cond-mat.stat-mech↗