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)

American Mineralogist

Volumn 85, Issue 7-8, 2000, Pages 1046-1052

  Kalinichev, A G ^a   Kirkpatrick, R J ^a   Cygan, R T ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM COMPOUNDS; FOURIER TRANSFORMS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; SODIUM ALUMINATE;

CRYSTALLOGRAPHIC PARAMETERS; DIFFUSION COEFFICIENT OF CL; DYNAMICAL BEHAVIORS; ELECTROSTATIC ATTRACTIONS; MOLECULAR DYNAMICS COMPUTER SIMULATIONS; ORDERED ARRANGEMENT; STRUCTURE AND DYNAMICS; X-RAY DIFFRACTION DATA;

CHLORINE COMPOUNDS;

ANION; CHLORINE; CRYSTAL STRUCTURE; HYDROCALUMITE; HYDROXIDE; WATER;

EID: 0033870664     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-2000-0720     Document Type: Article

References (36)

1. Simulation of layered double hydroxide intercalates
2. Interaction models for water in relation to protein hydration
3. 2O: Its solid solutions and their role in chloride binding
4. Chloride diffusion through surface-treated mortar specimens
5. Monte Carlo and molecular dynamics simulations of interfacial structure in lithium-montmorillonite hydrates
6. Atomic charges derived from electrostatic potentials: A detailed study
7. An all-electron numerical method for solving the local density functional for polyatomic molecules
8. Monte Carlo simulations of surface hydration-An application to clay wetting
9. 2O
10. Molecular modeling of the tributyl phosphate complex of europium nitrate in the clay hectorite
11. Molecular dynamics simulation of aqueous systems
12. Computer simulations of aqueous fluids at high temperatures and pressures
13. The swelling of clays-molecular simulations of the hydration of montmorillonite
14. 35Cl NMR spectroscopy of hydrotalcite and Ca-aluminate hydrate (hydrocalumite)
15. Dynamics and ordering of interlayered water in layered metal hydroxides
16. Synthesis, characterization and applications of layered double hydroxides containing organic guests
17. Interlayer arrangement of hydrated MgAl layered double hydroxides containing guest terephthalate anions
18. Polymorphic transitions in single crystals: A new molecular dynamics method
19. Hydrocalumite from Monalto di Castro, Viterbo, Italy
20. Generalized gradient approximations for exchange and correlation: A look backward and forward
21. Molecular dynamics study of proton binding to silica surfaces
22. Hydrocalumite from Latium, Italy: Its crystal structure and relationship with related synthetic phases
23. Dynamics of drug interference with healing of experimental gastric ulcers
24. Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite
25. Water in porous glasses. A computer simulation study
26. A molecular dynamics simulation of a water model with intramolecular degrees of freedom
27. Molecular dynamics modeling of clay minerals 1. Gibbsite, kaolinite, pyrophyllite, and beidellite
28. 2O
29. Hydrotalcite-like compounds as potential sorbents of phenols from water
30. Ordering of intercalculated water and carbonate anions in hydrotalcite. An NMR study
31. Molecular dynamics simulations of the swelling of terephtalate containing anionic clays
32. Derivation of net atomic charges from electrostatic potentials