Hydrophobic hydration: water-water structure around adamantane Luis Carlos Pardo 1 , Christoph Salzmann 2 , Sukhpreet K. Talewar 2 , Thomas F. Headen 3 1 Polytechnich University of Catalonia, Spain, 2 University College London, UK, 3 Rutherford Appleton Laboratory, UK Water-water structure around hydrophobic surfaces is key to understand the hydration of hydrophobic molecules 1 . We have investigated the hydration of the hydrophobic molecule adamantane by the concurrent use of diffraction and FT-IR spectroscopy, and the empirical potential structure refinement technique that yields to molecular configurations compatible with the diffraction experiments. In addition to the results presented in 2 we show in this poster a careful study of the water structure around the hydrophobic molecule adamantane using the home-made ANGULA software 3 . We also calculate the entropy of the water structure by using elements of information theory 4,5 both for water close to the hydrophobic surface and for the bulk liquid. We find no appreciable differences of the water structure neither in the relative position nor in the relative orientations. This agrees with the fact that small hydrophobic solutes do not distort water structure but simply form a clathrate-hydrate like cage around them. References 1. D. Chandler, Nature , 2002, 417 , 491-491. 2. K. Talewar, L. C. Pardo, T.Headen, S. O. Halukeerthi, B. Chikani, A. Rosu-Finsen and C. G. Salzmann, Faraday Discuss., 2023, DOI: 10.1039/D3FD00102D. 3. ANGULA is an open source software that can be found in gcm.upc.edu/en/members/luis-carlos/angula/ANGULA 4. A. Henao, S. Busch, E. Guàrdia, J. Ll. Tamarit, L. C. Pardo, PCCP, 2016, 18 , 1420-1425 5. L. C. Pardo, A. Henao, A. Vispa, J. Non-Cryst. Solids, 2015, 407 , 220-227
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