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Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel's salt)

Description: The dynamical behavior of Cl{sup {minus}} and H{sub 2}O molecules in the interlayer and on the (001) surface of the Ca-aluminate hydrate hydrocalumite (Friedel's salt) over a range of temperatures from {minus}100 to 300 C is studied using the technique of isothermal-isobaric molecular dynamics computer simulations. This phase is currently the best available model compound for other, typically more disordered, mixed-metal layered hydroxides. The computed crystallographic parameters and density a… more
Date: January 17, 2000
Creator: Kalinichev, Andrey G.; Kirkpatrick, R. James & Cygan, Randall T
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Molecular dynamics simulation of layered double hydroxides

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 … more
Date: May 19, 2000
Creator: Kalinichev, Andrey G.; Wang, Jianwei; Kirkpatrick, R. James & Cygan, Randall T.
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Transuranium Removal from Hanford AN-107 Simulants using Sodium Permanganate and Calcium

Description: Removal of strontium from the complexant-containing wastes (AN-102 and AN-107) had previously been acceptably accomplished by isotopic dilution. Actinide removal using ferric co-precipitation, however, was very problematic from both a processing and a decontamination standpoint. Therefore, a series of tests were performed to identify other potential actinide removal agents and to test these agents at various concentrations.
Date: August 30, 2000
Creator: Wilmarth, W.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
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