Molecular dynamics simulation of liquid sulfur dioxide

A previously proposed model (Sokolic, F.; Guissani, Y.; Guillot, B. Mol. Phys. 1985, 56, 239) for molecular dynamics ( MD) simulation of liquid sulfur dioxide, SO2, has been reviewed. Thermodynamic, structural, and dynamical properties were calculated for a large range of thermodynamic states. Predicted (P, V, T) of simulated system agrees with an elaborated equation of state recently proposed for liquid SO2. Calculated heat capacity, expansion coefficient, and isothermal compressibility are also in good agreement with experimental data. Calculated equilibrium structure agrees with X-ray and neutron scattering measurements on liquid SO2. The model also predicts the same (SO2)(2) dimer structure as previously determined by ab initio calculations. Detailed analysis of equilibrium structure of liquid SO2 is provided, indicating that, despite the rather large dipole moment of the SO2 molecule, the structure is mainly determined by the Lennard-Jones interactions. Both single-particle and collective dynamics are investigated. Temperature dependency of dynamical properties is given. The MD results are compared with previous findings obtained from the analysis of inelastic neutron scattering spectra of liquid SO2, including wave-vector dependent structural relaxation, tau(k), and viscosity, eta(k).