Computer Simulation Study of tert-Butyl Alcohol. 1. Structure in the Pure Liquid

MD simulations of neat liquid tert-butyl alcohol (TBA) are carried out. Two very different potential models have been constructed for TBA:  a simple rigid three-site model and a fully flexible all-atom 15-site model, with the O−H stretching described with an anharmonic potential well. Pure liquid TBA is investigated to evaluate the two potential models and to study the liquid structure in more detail. An analysis based upon both radial distribution functions and spatial distribution functions is employed. Generally it is found that the 15-site model is superior, providing reasonable agreement with experimentally derived data, while the three-site model is only able to reproduce qualitatively the competitive hydrophobic and hydrophilic aspects of the intermolecular interactions. Overall the structures observed reflect a frustrated hydrogen-bonded system.