Composition and temperature dependence of the dielectric constant of 1-propanol/water mixtures: Experiment and molecular dynamics simulations

On the Structure Factors of Aqueous Mixtures of 1‐Propanol and 2‐Propanol: X‐Ray Diffraction Experiments and Molecular Dynamics Simulations

“…In the other potential model, CH n (n: 1, 2, 3) groups were taken as single sites: this is the philosophy of the united atom (UA) approach. For 1‐propanol we took the UA force field parameters already reported in our previous work …”

“…Simulations containing 2‐propanol were carried out using parameters reported in the literature for the UA and AA types. In addition, UA parameters from the literature have been re‐parametrized, similarly to the 1‐propanol case . That is, the new 2‐propanol UA parameters were adjusted to obtain the correct experimental dielectric constant of pure 2‐propanol.…”

“…The new Lennard–Jones (LJ) parameters were calculated by conducting several simulations, trying several LJ parameter pairs, to fit the experimental surface tension and density at temperature 298 K and pressure 1 bar. Details of the re‐parametrization procedure are given in our previous work and in ref. .…”

“…According to the best of our knowledge, only very few computer investigations compared simulation results to diffraction data in the reciprocal space: such comparisons are available for liquid pure 1‐propanol only . On the other hand, in a recent study, molecular dynamics computer simulation results have been contrasted to experimental data on the temperature‐dependent dielectric constant of 1‐propanol/water mixtures. In most cases, agreement between simulation and experiment was excellent for one specific type of potential (see ref.…”

“…In most cases, agreement between simulation and experiment was excellent for one specific type of potential (see ref. for details). It would be important to learn whether the same (or similar) interatomic potentials were able to describe a most basic property, the liquid structure, as well.…”