Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics
โ Scribed by Benjamin Rotenberg; Virginie Marry; Rodolphe Vuilleumier; Natalie Malikova; Christian Simon; Pierre Turq
- Book ID
- 116503406
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 755 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0016-7037
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๐ SIMILAR VOLUMES
Molecular dynamics calculations of hydrated zinc ion show the formation of a stable octahedral hydration shell around the Zn 2รพ ion. The OH bond lengths in the octahedral molecules are longer than outside the shell by 0.02 A A and correspondingly the OH stretching modes are shifted downwards by abou
## Abstract Umbrellaโsampling molecularโdynamics simulations were performed to investigate the waterโexchange reactions of zinc(II), cadmium(II), and mercury(II) ions in aqueous solution. The dissociation of a coordinating water molecule to the M๏ฃฟO distance at 3.34, 3.16, and 3.26โ ร for Zn^II^, Cd^