MOLECULAR-DYNAMICS SIMULATION OF HCL IN LIQUID CCL4

The behavior of HCl molecules dissolved in CCl4 has been studied with the use of molecular dynamics simulation. The solvent-solute interacti on has been represented by potential functions of increasing complexit y, i.e. the solvent is characterized by a single Lennard-Jones (LJ) si te (model I), five LJ sites (model II), five LJ sites bearing partial charges (model III). The results obtained with these models, which are compared with those of infrared band shape analyses, yield a descript ion of the effect of steric and electrostatic interactions on the ther modynamic, structural and dynamic properties of the liquid mixture.