Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2005-11-12
J. Chem. Phys. 124, 084505 (2006)
Physics
Condensed Matter
Soft Condensed Matter
16 pages
Scientific paper
10.1063/1.2168458
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, $D$, has a maximum at a density $\rho_{max}$ and a minimum at a density $\rho_{min}<\rho_{max}$. 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.
Barbosa Marcia C.
Colla Thiago
de Oliveira Alan B.
Netz Paulo A.
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