Interaction of Water with N,N '-1,2-Ethanediyl-bis(6-hydroxy-hexanamide) Crystals: A Simulation Study

Berk Hess*, Jules A. W. Harings, Sanjay Rastogi, Nico F. A. van der Vegt

*Corresponding author for this work

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Recently it has been shown, using a variety of experimental techniques, that water can be hosted in N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals. It forms stable interactions with the hydroxyl groups at the ends of the molecule, as well as with the amide groups. However, with experimental techniques one can not observe the exact hydrogen bonding geometries of the physically bound water molecules. Here a series of molecular dynamics simulations is presented that provide an atomistically detailed picture of the interactions of water with different parts of the crystals.
Original languageEnglish
Pages (from-to)627-631
JournalJournal of Physical Chemistry B
Issue number3
Publication statusPublished - 22 Jan 2009
Externally publishedYes

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