期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 21, 期 18, 页码 9317-9325出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp01137d
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资金
- Franco-Hungarian BALATON [40036PC]
- L'Oreal ADRIA d.o.o.
- Croatian jury for UNESCO (the grant For women in science'')
The structure of aqueous propylamine mixtures is investigated through X-ray and neutron scattering experiments, and the scattered intensities compared with computer simulation data. Both sets of data show a prominent scattering pre-peak, which first appears at propylamine mole fraction x > 0.1 around scattering vector k approximate to 0.2 angstrom(-1), and evolves towards k approximate to 0.8 angstrom(-1) for neat propylamine x = 1. The existence of a scattering pre-peak in this mixture is unexpected, specifically in view of its absence in aqueous 1-propanol or aqueous DMSO mixtures. The detailed analysis of the various atom-atom structure factors and snapshots indicates that significant micro-structures exist, which produces correlation pre-peaks in the atom-atom structure factors, positive for like species atom correlations and negative for cross species correlations. The scattering pre-peak depends on how these two contributions cancel out or not. The way the amine group bonds with water produces a pre-peak through an imbalance of the positive and negative scattering contributions, unlike 1-propanol and DMSO, where these 2 contributions compensate exactly. Hence molecular simulations demonstrate how chemical details influence the microscopic segregation in different types of molecular emulsions and can be detected or not by scattering experiments.
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