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

J. Chem. Phys. 124, 084505 (2006); doi:10.1063/1.2168458

Published 23 February 2006

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Alan Barros de Oliveira
Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, 91501-970, Porto Alegre, Rio Grande do Sul, Brazil

Paulo A. Netz
Departamento de Química, ULBRA, Canoas RS, Brazil and Departamento de Química, Unilasalle, Canoas, Rio Grande do Sul, Brazil

Thiago Colla and Marcia C. Barbosa
Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, 91501-970, Porto Alegre, Rio Grande do Sul, Brazil
Using molecular-dynamics simulations and integral equations (Rogers-Young, Percus-Yevick, and hypernetted chain closures) we investigate the thermodynamics 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 rhomax and a minimum at a density rhomin<rhomax. In the pressure-temperature phase diagram the line of extrema in diffusivity is outside of the TMD line. Although this interparticle potential lacks directionality, this is the same behavior observed in simple point charge/extended water. ©2006 American Institute of Physics
History: Received 10 November 2005; accepted 29 December 2005; published 23 February 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/084505/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 65.20.+w
    Thermal properties of liquids: heat capacity, thermal expansion, etc
  • 66.10.Cb
    Diffusion and thermal diffusion in liquids
  • 64.60.-i
    General studies of phase transitions
  • YEAR: 2006

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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