Connecting thermodynamic and dynamical anomalies of water-like liquid-liquid phase transition in the Fermi–Jagla model

• Published in: The Journal of chemical physics 2018-03, Vol.148 (9)
• Main Authors: Higuchi, Saki, Kato, Daiki, Awaji, Daisuke, Kim, Kang
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.5017105

We present a study using molecular dynamics simulations based on the Fermi–Jagla potential model, which is the continuous version of the mono-atomic core-softened Jagla model [J. Y. Abraham, S. V. Buldyrev, and N. Giovambattista, J. Phys. Chem. B 115, 14229 (2011)]. This model shows the water-like liquid-liquid phase transition between high-density and low-density liquids at the liquid-liquid critical point. In particular, the slope of the coexistence line becomes weakly negative, which is expected to represent one of the anomalies of liquid polyamorphism. In this study, we examined the density, dynamic, and thermodynamic anomalies in the vicinity of the liquid-liquid critical point. The boundaries of density, self-diffusion, shear viscosity, and excess entropy anomalies were characterized. Furthermore, these anomalies are connected according to Rosenfeld’s scaling relationship between the excess entropy and the transport coefficients such as diffusion and viscosity. The results demonstrate the hierarchical and nested structures regarding the thermodynamic and dynamic anomalies of the Fermi–Jagla model.