New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures.
A new six site flexible acetonitrile molecular model is developed. The AMBER force field was used for description of intramolecular parameters, the atomic charges were calculated from a high level ab initio theory and finally the Lennard-Jones parameters were tuned to fit the experimental density and evaporation heat. The obtained in this way model reproduces correctly densities of water-acetonitrile mixtures as well as provides qualitative description of the dielectric permittivity and self-diffusion coefficients.
Nikitin
Alexei M
AM
Engelhardt Institute of Molecular Biology Russian Academy of Sciences, Moscow 119991, Russia.
Lyubartsev
Alexander P
AP
D000097:Acetonitriles / Q000737:chemistry*; D008956:Models, Chemical; D014867:Water / Q000737:chemistry
D000097:Acetonitriles; D014867:Water; C032159:acetonitrile