Interaction of water with N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals: a simulation study
2009 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 113, no 3, 627-31 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2009. Vol. 113, no 3, 627-31 p.
IdentifiersURN: urn:nbn:se:kth:diva-82980DOI: 10.1021/jp806721rISI: 000262522200006PubMedID: 19143571OAI: oai:DiVA.org:kth-82980DiVA: diva2:498637
QC 201202172012-02-122012-02-122012-02-17Bibliographically approved