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A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions

✍ Scribed by Elvira Guàrdia; Jordi Martí; Lino García-Tarrés; Daniel Laria

Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
218 KB
Volume
117
Category
Article
ISSN
0167-7322

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✦ Synopsis

A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydration shells has been performed and characteristic lifetimes of the hydrogen bonds have been determined in each case. The influence of ion size and charge is discussed.

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Molecular dynamics simulations for aq solutions of methyl-a-and -/3-D-glucopyranoside, galactopyranoside and talopyranoside have been carried out. A single molecule surrounded by 252 SPC water molecules was used under periodic boundary conditions. Preference for the gt and gg orientations for the hy