Ethanol and water capacities of alcohols: A molecular dynamics study

The extended hydrogen bond networks formed by alcohols are good indicators of their capacities to hold water. Results from molecular dynamics simulations on 24 linear alcohol isomers containing 6–12 carbon atoms show the effects of hydroxyl location on bulk hydrogen-bonded structures. Calculated oxygen–oxygen radial distributions obtained from simulations were correlated to experimental liquid–liquid solvent extraction studies involving ternary water/ethanol/alcohol systems. It was found that hydroxyl group location determines the primary structure of the bulk alcohol's hydrogen bond network and that an alcohol's capacity for water correlates directly to the size of this network.