Related Experiment Video
Updated: Sep 8, 2025

Interactive Molecular Model Assembly with 3D Printing
Published on: August 13, 2020
Simple two-dimensional models of alcohols
1Laboratory for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1001, Slovenia and Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, SI-1000, Slovenia.
Abstract:
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 two-dimensional (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.
Related Concept Videos
Molecular Models
Physical Properties of Alcohols and Phenols
Alcohols possess a higher boiling point than aliphatic hydrocarbons of...
Molecular Shapes
Two regions of electron density in a diatomic...
Acidity and Basicity of Alcohols and Phenols
Fischer Projections
Structure and Nomenclature of Alcohols and Phenols
Alcohols are one of the most important functional groups in organic chemistry. The name of alcohol comes from the hydrocarbon from which it is derived. Alcohols are organic molecules containing the functional hydroxyl or –OH group directly bonded to carbon. Phenols have an OH group directly attached to a benzene ring. While alcohols are colorless, phenol is a white crystalline compound with a characteristic "hospital smell" odor.
As with other organic compounds,...

