Acetone clusters molecular dynamics using a semiempirical intermolecular potential

A semiempirical force field for the intermolecular acetone (CH3-CO-CH3) small clusters interaction has been build and applied to characterize the acetone behaviour of some small clusters by Molecular Dynamics. Preliminary theoretical calculations of the structural and dynamical properties of the dimer and the trimer acetone have been investigated at atomistic level of detail by molecular dynamics simulations considering a microcanonical ensemble (NVE). Predictions of the (CH3-CO-CH3)2−3 binding energies have been performed by extrapolating to 0K the mean potential energy values obtained at low temperatures. The probability of isomerization processes has been also analyzed. The extent to which a classical molecular simulation accurately predicts properties depends on the quality of the force field used to model the interactions in the fluid. The intermolecular interactions involved have been modelled by a recently developed approach targeted to accuracy and low computational cost adopting the Improved Lennard-Jones (ILJ) function to describe the long-range interaction of small clusters systems.