Average number of H-bonds per MeOH molecule as a function of temperature along the indicated isobars (open symbols). Filled symbols indicate curves of constant self-diffusion coefficient (pressures from 0.1 MPa to 20 GPa).
Arrhenius plot of self-diffusion coefficient at various pressures for MeOH (filled symbols), MeO (half-filled symbols), and nMeO (open symbols).
Correlation coefficient for virial–potential energy correlations vs average number of H-bonds per methanol molecule. Each data point corresponds to a different state point (P, T).
Pressure-energy correlation coefficient for methanol vs the ratio of the magnitudes of Coulomb and Lennard-Jones forces on a molecule averaged over all molecules, for each measured state point.
Center-of-mass radial distribution function at three state points for which n ave = 1.60 ± 0.02 for MeOH. On densification, the effect of the H-bonding is minimized and the Lennard-Jones interactions become dominant. (The curves for 2 and 20 GPa have been vertically shifted by 2 and 4, respectively).
Temperature vs density at the indicated constant value of the reduced diffusion constant. The lines represent power law fits (Eq. (4) ) for the lower densities; only for MeO does the fit describe the data for ρ > 0.1.
Reduced diffusion coefficient as a function of 1000/Tρ γ, where γ is the empirical value that best collapses the data for each system. Each data point corresponds to a unique state point, with data for MeO and nMeO shifted vertically for clarity.
Stretch exponent from Eq. (5) of the 1st order rotational correlation function for nMeO and the dipole autocorrelation function for MeOH and MeO.
Correlation coefficient and proportionality constant for W-U fluctuations.
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