Simple two-dimensional models of alcohols

Alcohols are organic compounds characterized by one or more hydroxyl groups attached to a carbon atom of an alkyl group. They can be considered as organic derivatives of water in which one of the hydrogen atoms is replaced by an alkyl group. In this work, the Mercedes-Benz model of water is used to design simple twodimensional (2D) models of lower alcohols. The structural and thermodynamic properties of the constructed simple models are studied by conducting Monte Carlo simulations in the isothermal-isobaric ensemble. We show that 2D models display similar trends in structuring and thermodynamics as in experiments. The present work on the smallest amphiphilc organic solutes provides a simple testing ground to study the competition between polar and non-polar effects within the molecule and physical properties.