Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations (original) (raw)

This research investigates the structure and dynamics of the solvation shell surrounding a benzene solute in liquid water through ab initio molecular dynamics simulations. The study evaluates the performance of various exchange-correlation functionals, particularly focusing on the BLYP and BLYP-D functionals, and emphasizes the significance of dispersion corrections in accurately describing benzene-water interactions. Results showcase the binding energies and structural parameters of benzene-water dimers, along with a detailed analysis of water-water inter-particle distance and angle distributions.