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Structure and dynamics in liquid alumina: Simulations with an ab initio interaction potential

✍ Scribed by Sandro Jahn; Paul A. Madden

Book ID: 116670512
Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 306 KB
Volume: 353
Category: Article
ISSN: 0022-3093
DOI: 10.1016/j.jnoncrysol.2007.05.104

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## Abstract A combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to investigate solvation structure and dynamics of NH in water. The most interesting region, the sphere includes an ammonium ion and its first hydration shell, was t