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

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dc.creatorde Oliveira, Alan B.
dc.creatorNetz, Paulo A.
dc.creatorColla, Thiago
dc.creatorBarbosa, Marcia C.
dc.date2005-11-12
dc.date.accessioned2026-07-07T06:46:04Z
dc.date.available2026-07-07T06:46:04Z
dc.descriptionUsing 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 $ρ_{max}$ and a minimum at a density $ρ_{min}<ρ_{max}$. 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.
dc.description16 pages
dc.identifierhttps://arxiv.org/abs/cond-mat/0511309
dc.identifierhttp://arxiv.org/abs/cond-mat/0511309
dc.identifierJ. Chem. Phys. 124, 084505 (2006)
dc.identifierdoi:10.1063/1.2168458
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/103220
dc.subjectSoft Condensed Matter
dc.subjectStatistical Mechanics
dc.titleThermodynamic and dynamic anomalies for a three dimensional isotropic core-softened potential
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