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Thermodynamic and dynamic anomalous behavior in the TIP4P/ε water model

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  • Fuentes-Azcatl, Raúl
  • Barbosa, Marcia C.

Abstract

The model Tip4p/ε for water is tested for the presence of thermodynamic and dynamic anomalies. Molecular dynamic simulations for this model were performed and we show that for this system the density versus temperature at constant pressure exhibits a maximum. In addition we also show that the diffusion coefficient versus density at constant temperature has a maximum and a minimum. The anomalous behavior of the density and of the diffusion coefficient obeys the water hierarchy. The results for the Tip4p-ϵ are consistent with experiments and when compared with the Tip4p-2005 model show similar results for a variety of physical properties and better performance for the dielectric constant.

Suggested Citation

  • Fuentes-Azcatl, Raúl & Barbosa, Marcia C., 2016. "Thermodynamic and dynamic anomalous behavior in the TIP4P/ε water model," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 444(C), pages 86-94.
    • Handle: RePEc:eee:phsmap:v:444:y:2016:i:c:p:86-94
    DOI: 10.1016/j.physa.2015.10.027
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    Cited by:

    1. de Moraes, Elizane Efigenia & Tonel, Mariana Zancan & Fagan, Solange Binotto & Barbosa, Marcia C., 2020. "Atomistic model derived from ab initio calculations tested in Benzene–Benzene interaction potential," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 537(C).

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