The study of correlations between hydrogen bonding characteristics in liquid, sub- and supercritical methanol. Molecular dynamics simulations and Raman spectroscopy analysis

摘要: Molecular dynamics (MD) studies of hydrogen bonding (H-bonding) in liquid, sub- and supercritical methanol have been performed a wide range thermodynamic parameters state, using various potential models two H-bond criteria. It was shown that there is the universal correlation between average number H-bonds per molecule (nHB) mole fraction H-bonded molecules (XHB) for studied state. The same feature observed correlations fractions forming one (f1), (f2), three (f3) XHB. These served to fit experimental Raman spectra recorded under conditions. advantage approach used here f1, f2, f3 values clear physical meaning are dependent on state parameters.