Monte Carlo studies on aqueous solutions of methylamine and acetonitrile: hydration of sp3 and sp nitrogen

Monte Carlo simulations have been carried out on dilute aqueous solutions of methylamine and acetonitrile to model the hydration of the sp 3 and sp nitrogens. In general, the calculated enthalpy of solvation, relative free energy, and partial molar volume compared favorably with experimental data. Solution structures were considered as relevant to analysis of the hydrogen bonding around the nitrogen atom