Molecular dynamics simulation of dielectric constant and cluster structure of liquid methanol: the role of cluster–cluster dipole correlations

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A molecular dynamics simulation of liquid methanol at ambient conditions with two different three-site potential models was performed and the evaluated dielectric constant was discussed in the light of the cluster structure of the liquid. The distribution of the pair interaction energy of molecules and the cluster size distribution were calculated. An aggregation contribution to dielectric constant was defined and calculated as a function of the threshold H-bond energy using energetic criterion of H-bond. The structural information on dipole–dipole correlations of molecules incorporated in the size and structure distribution of aggregates proved to cover about 80% of the calculated dielectric constant of methanol. The other 20% should be attributed to the cluster–cluster dipole correlations.