English

Thermodynamic and dynamic anomalies for a three dimensional isotropic core-softened potential

Soft Condensed Matter 2007-05-23 v1 Statistical Mechanics

Abstract

Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential. Dynamic properties are also analyzed by the simulations. We show that, for a chosen shape of the potential, the density, at constant pressure, has a maximum for a certain temperature. The line of temperatures of maximum density (TMD) was determined in the pressure-temperature phase diagram. Similarly the diffusion constant at a constant temperature, DD, has a maximum at a density ρmax\rho_{max} and a minimum at a density ρmin<ρmax\rho_{min}<\rho_{max}. In the pressure-temperature phase-diagram the line of extrema in diffusivity is outside of TMD line. Although in this interparticle potential lacks directionality, this is the same behavior observed in SPC/E water.

Keywords

Cite

@article{arxiv.cond-mat/0511309,
  title  = {Thermodynamic and dynamic anomalies for a three dimensional isotropic core-softened potential},
  author = {Alan B. de Oliveira and Paulo A. Netz and Thiago Colla and Marcia C. Barbosa},
  journal= {arXiv preprint arXiv:cond-mat/0511309},
  year   = {2007}
}

Comments

16 pages

R2 v1 2026-07-22T11:25:16.259Z