Molecular Dynamics of Methanol and Carbon Tetrachloride Mixtures

We report preliminary results of an extensive molecular dynamics computer simulation study of fluid mixtures composed by methanol and carbon tetrachloride, at ambient conditions and over a wide range of relative compositions. Simulations clearly show the modification in the associating properties of the methanol induced by the presence of the apolar solvent: the liquid structure of pure methanol is characterized by winding chains of hydrogen-bonded monomers; upon dilution, a significant fraction of such chains closes to form cyclic structures, with important implications for the thermodynamic properties of the system. Details of implementation on the GRID architecture of the Consorzio COMETA are shortly reviewed.