Paper detail

Effect of hydrophobic solutes on the liquid-liquid critical point

Jagla ramp particles, interacting through a ramp potential with two characteristic length scales, are known to show in their bulk phase thermodynamic and dynamic anomalies, similar to what is found in water. Jagla particles also exhibit a line of phase transitions separating a low density liquid phase and a high density liquid phase, terminating in a liquid-liquid critical point in a region of the phase diagram that can be studied by simulations. Employing molecular dynamics computer simulations, we study the thermodynamics and the dynamics of solutions of hard spheres (HS) in a solvent formed by Jagla ramp particles. We consider the cases of HS mole fraction x = 0.10, 0.15 and 0.20, and also the case x = 0.50 (a 1:1 mixture of HS and Jagla particles). We find a liquid-liquid critical point, up to the highest HS mole fraction; its position shifts to higher pressures and lower temperatures upon increasing x. We also find that the diffusion coefficient anomalies appear to be preserved for all the mole fractions studied.