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

Méndez-Bermúdez, J.G. and Dominguez, H. and Temleitner, László and Pusztai, László (2018) On the Structure Factors of Aqueous Mixtures of 1-Propanol and 2-Propanol: X-ray Diffraction Experiments and Molecular Dynamics Simulations. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2018 (18002). ISSN 0370-1972

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Abstract

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 was 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.

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