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

Raúl Fuentes-Azcatl and Marcia C. Barbosa

Physica A: Statistical Mechanics and its Applications, 2016, vol. 444, issue C, 86-94

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.

Keywords: Hydrated proteins; Density anomaly; Hydrophobic behavior (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:444:y:2016:i:c:p:86-94

DOI: 10.1016/j.physa.2015.10.027

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