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- W4309364022 abstract "Structural properties of 2-butanol aqueous solutions at different concentrations have been studied using small- and wide-angle X-ray scattering and molecular dynamics simulations. The experimental structure factors have been accurately reproduced by the simulations, allowing one to explain their variation with concentration and to achieve a detailed description of the structural and dynamic properties of the studied systems. The analysis of experimental and computational data has shown that 2-butanol, the simplest aliphatic chiral alcohol, tends to form aggregates at a concentration above 1 M, affecting also both the structural and dynamic properties of the solvent." @default.
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- W4309364022 date "2022-11-17" @default.
- W4309364022 modified "2023-10-14" @default.
- W4309364022 title "2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study" @default.
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- W4309364022 doi "https://doi.org/10.1021/acs.jpca.2c05708" @default.
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