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The structure of H-bonded clusters in sub- and supercritical methanol

The structural and energy changes in methanol with a 0.70-0.77 fraction of H-bonded molecules (x h b) were studied by molecular dynamics simulations of 16 methanol phase states near the saturation curve. An analysis of thestatistic of H-bonds and temperature-induced changes in the librational spectra showed that cooperative destruction of chain structures occurred in methanol in the specified range of x h b values. At x h h < 0.70, dimers along with monomers were predominantly formed. The simulation results were in agreement with spectroscopic data on liquid and supercritical alcohols.