Hydrogen bonding and percolation in propan-2-ol – Water liquid mixtures: X-ray diffraction experiments and computer simulations

Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 mol%, from room temperature down to 230 K. Molecular dynamics simulations, by using an all-atom parametrization the molecule well-known TIP4P/2005 water model, were able provide semi-quantitative descriptions measured total structure factors. Various quantities related hydrogen bonding, like bond numbers, size distribution cyclic entities cluster distributions, determined particle co-ordinates obtained simulations. The percolation threshold at could be estimated isopropanol concentrations 62 74 whereas very low temperature, calculations yielded a value above mol%.