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

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

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. © 2009 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)627-631
Number of pages5
JournalJournal of Physical Chemistry B
Volume113
Issue number3
DOIs
StatePublished - Jan 22 2009
Externally publishedYes

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