A simple two dimensional model of methanol

• Published in: Journal of molecular liquids Vol. 262; pp. 46 - 57
• Main Authors: Primorac, Tomislav, Požar, Martina, Sokolić, Franjo, Zoranić, Larisa, Urbic, Tomaz
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 15.07.2018
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2018.04.055

Methanol is the simplest alcohol and possible energy carrier because it is easier to store than hydrogen and burns cleaner than fossil fuels. It is a colorless liquid, completely miscible with water and organic solvents and is very hygroscopic. Here, simple two-dimensional models of methanol, based on Mercedes–Benz (MB) model of water, are examined by Monte Carlo simulations. Methanol particles are modeled as dimers formed by an apolar Lennard-Jones disk, mimicking the methyl group, and a sphere with two hydrogen bonding arms for the hydroxyl group. The used models are the one proposed by Hribar-Lee and Dill (Acta Chimica Slovenica, 53:257, 2006.) with the overlapping disks and a new model with tangentially fused dimers. The comparison was done between the models, in connection to the MB water, as well as with experimental results and with new simulations done for 3D models of methanol. Both 2D models show similar trends in structuring and thermodynamics. The difference is the most pronounced at lower temperatures, where the smaller model exhibits spontaneous crystallization, while the larger model shows metastable states. The 2D structural organization represents well the clustering tendency observed in 3D models, as well as in experiments. The models qualitatively agree with the bulk methanol thermodynamic properties like density and isothermal compressibility, however, heat capacity at the constant pressure shows trend more similar to the water behavior. This work on the smallest amphiphilic organic solute provides a simple testing ground to study the competition between polar and non-polar effects within the molecule and physical properties. •Simple model of methanol is developed.•Model is based on Mercedes - Benz (MB) model of water.•Thermodynamics and structural properties of the model are studied.•Comparison was done with experimental results and with new simulations done for 3D models of methanol.