The Adam-Gibbs relation and the TIP4P/2005 model of water

Mol Phys. 2018 May 10;116(21-22):3366-3371. doi: 10.1080/00268976.2018.1471230. eCollection 2018.

Abstract

We report a numerical test of the Adam-Gibbs relation for the TIP4P/2005 model of water. The configurational entropy is here evaluated as the logarithm of the number of different basins in the potential energy landscape sampled in equilibrium conditions. Despite the non-monotonic behaviour which characterise the density dependence of the diffusion coefficient, the Adam-Gibbs relation is satisfied within the numerical precision in a wide range of densities and temperatures. We also show that expressions based on the excess entropy (the logarithm of the number of sampled microstates in phase space) fail in the region of densities where a tetrahedral hydrogen bond network develops.

Keywords: Adam–Gibbs; PEL; glass; water.

Grants and funding

PHH thanks the Austrian Science Fund FWF for support (Erwin Schrödinger Fellowship J3811 N34).