Monte Carlo simulations on primitive models of water and methanol

Abstract

The recently introduced primitive model of associated liquids which accounts for both short-ranged repulsions due to excluded volume effects and strongly directional hydrogen bonding has been extended to water and methanol. Hard spheres and homonuclear dumbbells have been considered to mimic the cores of water and methanol molecules, respectively, while the H-bonding has been mimicked by localized square-well attractions. For a number of temperatures and densities thermodynamic and structural properties as well as parameters characterizing association in the system have been evaluated by Monte Carlo simulations; low density properties have been determined analytically. Special attention has also been paid to the effectiveness of the simulation and error analysis.