Interaction of water with N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals: a simulation study.
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.
Hess
Berk
B
Max-Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany. hessb@mpip-mainz.mpg.de
Harings
Jules A W
JA
Rastogi
Sanjay
S
Vegt
Nico F A van der
NF