Pressure-Dependent Structure of Methanol–Water Mixtures up to 1.2 GPa: Neutron Diffraction Experiments and Molecular Dynamics Simulations

Total scattering structure factors of per-deuterated methanol and heavy water, CD3OD D2O, have been determined across the entire composition range as a function pressure up to 1.2 GPa, by neutron diffraction. The largest variations due increasing were observed below variable value 5 Å−1, mostly shifts in terms positions first second maxima. Molecular dynamics computer simulations, using combinations all-atom potentials for various water force fields, conducted at experimental pressures with aim interpreting diffraction results. peak-position mentioned above could be qualitatively reproduced although peak intensities, accord between molecular was much less satisfactory. However, bearing mind that must profound effect on repulsive forces neighboring molecules, agreement experiment simulation can certainly termed In order reveal influence changing local intermolecular these “simplest complex” hydrogen-bonded liquid mixtures, simulated structures analyzed hydrogen bond-related partial radial distribution functions size distributions cyclic entities. Distinct differences pressure-dependent water-rich methanol-rich regions revealed.