Simple two-dimensional models of alcohols

Monte Carlo simulations of simple two dimensional water-alcohol mixtures

“…The hydroxyl group interacts with other hydroxyl groups and water particles through orientational dependent hydrogen bonding (HB) interaction and with all non-polar sites through LJ interaction. [37,34] The non-polar groups interact between themselves and with hydroxyl groups and water only through Lennard-Jones interaction.…”

“…[24][25][26]27,28] Recently, the effect of rotational and translational degrees of freedom on structural and thermodynamic properties of the system were studied by integral equation theory, thermodynamic perturbation theory and MC simulations. The 2D MB like methanol was introduced before by Hribar-Lee and Dill [32] and Primorac et al [33] and extended to other alcohols by Papez and Urbic [34]. Alcohol particles were modeled as 2D LJ disks with two arms separated by an angle of 120 (as in the MB model), and for each C atom in the alcohol molecule, another LJ disk of the same size was added into the molecule in the direction of a "missing" HB.…”

“…Alcohol particles were modeled as 2D LJ disks with two arms separated by an angle of 120 (as in the MB model), and for each C atom in the alcohol molecule, another LJ disk of the same size was added into the molecule in the direction of a "missing" HB. In the Hribar-Lee and Dill [32] model, the disks were overlapped, while in the model of Primorac et al [33] and Papez and Urbic [34] the disks were tangential. Hribar-Lee and Dill studied the alcohol-water mixtures, whereas Primorac et al compared both models of alcohols.…”