Long Range Molecular Correlations and Hydrogen Bonding in Liquid Methanol

I.Yu. Shilov, B.M. Rode, V.A. Durov

Chem.Phys., in print (1999)

ABSTRACT. A Monte Carlo simulation of liquid methanol was performed in NVT ensemble at 298 K using a cubic simulation box containing 500 molecules. Long-range correlations in the liquid are discussed on the basis of site-site radial distribution functions. Hydrogen bonding and topological structure of the methanol aggregates were evaluated in details, namely the number of linked molecules, formation of branches and cyclic structures. The necessity of larger simulation boxes for a more thorough structural description and thermodynamic characterization of hydrogen-bonded liquids is clearly established by the results.

Laboratory of Solutions