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Thermodynamic, dynamic, and structural anomalies for shoulderlike potentials.

Ney M Barraz1, Evy Salcedo, Marcia C Barbosa

  • 1Instituto de Fisica, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, 91501-970, Porto Alegre, RS, Brazil. neybarraz@gmail.com

The Journal of Chemical Physics
|September 11, 2009
PubMed
Summary

Continuous core-softened potentials with two length scales can exhibit anomalies. Repulsive shoulders promote anomalies, while deep wells at short distances diminish them, aiding in the design of anomalous materials.

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Area of Science:

  • Physical Chemistry
  • Computational Materials Science
  • Statistical Mechanics

Background:

  • Continuous core-softened potentials are crucial for modeling materials with anomalous properties.
  • Understanding the role of length scales in these potentials is key to predicting material behavior.

Purpose of the Study:

  • To investigate how two distinct length scales within core-softened potentials influence thermodynamic and structural anomalies.
  • To determine the conditions under which density, diffusion, and structural anomalies emerge or disappear.

Main Methods:

  • Molecular dynamic simulations were employed to study a family of continuous core-softened potentials.
  • The simulations focused on potentials with a hard core, a shoulder, and an attractive well, varying the nature of the shoulder and well.

Main Results:

  • Potentials with a repulsive shoulder or a shallow well at the first length scale exhibit regions of anomalous behavior in the pressure-temperature phase diagram.
  • Deep wells at the closest distance significantly reduce or eliminate the regions exhibiting density, diffusion, and structural anomalies.

Conclusions:

  • The presence and extent of anomalies in core-softened potentials are highly sensitive to the nature of the interaction at the shortest length scale.
  • This study provides insights for designing two-length-scale potentials that exhibit specific anomalous behaviors for targeted applications.