Molecular dynamics simulation of layered double hydroxides

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The interlayer structure and the dynamics of Cl{sup {minus}} ions and H{sub 2}O molecules in the interlayer space of two typical LDH [Layered Double Hydroxide] phases were investigated by molecular dynamics computer simulations. The simulations of hydrocalumite, [Ca{sub 2}Al(OH){sub 6}]Cl{center_dot}2H{sub 2}O reveal significant dynamic disorder in the orientations of interlayer water molecules. The hydration energy of hydrotalcite, [Mg{sub 2}Al(0H){sub 6}]Cl{center_dot}nH{sub 2}O, is found to have a minimum at approximately n = 2, in good agreement with experiment. The calculated diffusion coefficient of Cl{sup {minus}} as an outer-sphere surface complex is almost three times that of inner-sphere Cl{sup {minus}}, but is ... continued below

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5 p.

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KALINICHEV,ANDREY G.; WANG,JIANWEI; KIRKPATRICK,R. JAMES & CYGAN,RANDALL T. May 19, 2000.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 86 times , with 8 in the last month . More information about this article can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

The interlayer structure and the dynamics of Cl{sup {minus}} ions and H{sub 2}O molecules in the interlayer space of two typical LDH [Layered Double Hydroxide] phases were investigated by molecular dynamics computer simulations. The simulations of hydrocalumite, [Ca{sub 2}Al(OH){sub 6}]Cl{center_dot}2H{sub 2}O reveal significant dynamic disorder in the orientations of interlayer water molecules. The hydration energy of hydrotalcite, [Mg{sub 2}Al(0H){sub 6}]Cl{center_dot}nH{sub 2}O, is found to have a minimum at approximately n = 2, in good agreement with experiment. The calculated diffusion coefficient of Cl{sup {minus}} as an outer-sphere surface complex is almost three times that of inner-sphere Cl{sup {minus}}, but is still about an order of magnitude less than that of Cl{sup {minus}} in bulk solution. The simulations demonstrate unique capabilities of combined NMR and molecular dynamics studies to understand the structure and dynamics of surface and interlayer species in mineral/water systems.

Physical Description

5 p.

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OSTI as DE00756115

Medium: P; Size: 5 pages

Source

  • 2000 Conference Foundations of Molecular Modeling and Simulation, Keystone, CO (US), 07/23/2000--07/28/2000

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  • Report No.: SAND2000-1264C
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 756115
  • Archival Resource Key: ark:/67531/metadc711399

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  • May 19, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 11, 2017, 12:25 p.m.

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KALINICHEV,ANDREY G.; WANG,JIANWEI; KIRKPATRICK,R. JAMES & CYGAN,RANDALL T. Molecular dynamics simulation of layered double hydroxides, article, May 19, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc711399/: accessed September 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.