On the compatibility of the Madrid-2019 force field for electrolytes with the TIP4P/Ice water model.

The Madrid-2019 force field was recently developed to perform simulations of electrolytes in water. The model was specifically parameterized for TIP4P/2005 water and uses scaled charges for the ions. In this work, we test the compatibility of the Madrid-2019 force field with another water model: TIP4P/Ice.

On the possible locus of the liquid-liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model.

One of the most accepted hypothesis to explain the anomalous behavior of water is the presence of a critical point between two liquids, the liquid-liquid critical point (LLCP), buried within the deep supercooled regime. Unfortunately, such hypothesis is hard to be experimentally confirmed due to fast freezing. Here, we show that the TIP4P/Ice water potential shifted by 400 bar can reproduce with unprecedented accuracy the experimental isothermal compressibility of water and its liquid equation of state for a wide pressure and temperature range.