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

被引:145
作者
de Oliveira, AB
Netz, PA
Colla, T
Barbosa, MC
机构
[1] Univ Fed Rio Grande do Sul, BR-91501970 Porto Alegre, RS, Brazil
[2] Univ Luterana Brasil, Dept Quim, Canoas, RS, Brazil
[3] Unilasalle, Dept Quim, Canoas, RS, Brazil
关键词
D O I
10.1063/1.2168458
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 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 the TMD line. Although this interparticle potential lacks directionality, this is the same behavior observed in simple point charge/extended water.
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页数:6
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