Isothermal-isobaric algorithm to study the effects of rotational degrees of freedom-Benz water model

Abstract

We have developed isothermal-isobaric algorithm for non-equilibrium Monte Carlo simulations. As first we have shown that the new method correctly predict density by comparing it to the density determined in canonical Monte Carlo simulations through the virial pressure. The new method was then used to study the effect of translational and rotational degrees of freedom on the structural and thermodynamic properties of the simple Mercedes-Benz water model. By holding one of the temperatures constant and varying the other one, we investigated how the position of the density maxima changes. We have observed that upon increase of rotational temperature the fluid become more Lennard-Jones like and the density maxima disappears.