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On the Structure Factors of Aqueous Mixtures of 1‐Propanol and 2‐Propanol: X‐Ray Diffraction Experiments and Molecular Dynamics Simulations
Author(s) -
MéndezBermúdez José G.,
Dominguez Hector,
Temleitner László,
Pusztai László
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800215
Subject(s) - molecular dynamics , propanol , aqueous solution , 1 propanol , chemistry , dielectric , structure factor , diffraction , thermodynamics , water model , force field (fiction) , materials science , computational chemistry , crystallography , physics , organic chemistry , methanol , optoelectronics , quantum mechanics , optics
The structure factor of pure 1‐propanol, 2‐propanol, and mixtures of 1‐propanol/water and 2‐propanol/water, as a function of composition, has been determined experimentally and by molecular dynamics simulations. The primary aim is to find interatomic potentials that reproduce measured structural data at the highest possible level. For this reason, various alcohol potential models have been employed, including united atom (UA) and all atom (AA) types, in combination with a TIP4P‐based model for water. In order to improve agreement with experimental values of the dielectric constant and mass density, a new UA force field for the alcohols has also been constructed. In terms of structural properties, the AA model reproduces experimental results better than any of the UA models for all compositions.