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 TEA: a simple ri gid three-site model and a fully flexible all-atom 15-site model, with the O-H stretching described with an anharmonic potential well. Purr liquid TEA is investigated to evaluate the two potential models and to study the liqu id structure in more detail. An analysis based upon both radial distributio n functions and spatial distribution functions is employed. Generally it is found that the 15-site model is superior, providing reasonable agreement w ith experimentally derived data, while the three-site model is only able to reproduce qualitatively the competitive hydrophobic and hydrophilic aspect s of the intermolecular interactions. Overall the structures observed refle ct a frustrated hydrogen-bonded system.