skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Molecular dynamics simulation of layered double hydroxides

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
756115
Report Number(s):
SAND2000-1264C
TRN: AH200021%%132
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: 2000 Conference Foundations of Molecular Modeling and Simulation, Keystone, CO (US), 07/23/2000--07/28/2000; Other Information: PBD: 19 May 2000
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MINERALS; HYDROXIDES; CHLORIDES; CALCIUM COMPOUNDS; ALUMINIUM COMPOUNDS; MAGNESIUM COMPOUNDS; MOLECULAR DYNAMICS METHOD; COMPUTERIZED SIMULATION; HYDRATION; SURFACE PROPERTIES; MOLECULAR DYNAMICS; LAYERED DOUBLE HYDROXIDES; INTERLAYER STRUCTURE; HYDROCALUMITE; HYDROTALCITE

Citation Formats

KALINICHEV,ANDREY G., WANG,JIANWEI, KIRKPATRICK,R. JAMES, and CYGAN,RANDALL T. Molecular dynamics simulation of layered double hydroxides. United States: N. p., 2000. Web.
KALINICHEV,ANDREY G., WANG,JIANWEI, KIRKPATRICK,R. JAMES, & CYGAN,RANDALL T. Molecular dynamics simulation of layered double hydroxides. United States.
KALINICHEV,ANDREY G., WANG,JIANWEI, KIRKPATRICK,R. JAMES, and CYGAN,RANDALL T. Fri . "Molecular dynamics simulation of layered double hydroxides". United States. https://www.osti.gov/servlets/purl/756115.
@article{osti_756115,
title = {Molecular dynamics simulation of layered double hydroxides},
author = {KALINICHEV,ANDREY G. and WANG,JIANWEI and KIRKPATRICK,R. JAMES and CYGAN,RANDALL T.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {5}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share: