Thermal characteristics of layered double hydroxide intercalates -- Comparison of experiment and computer simulation

Book · Tue Dec 31 00:00:00 EST 1996

OSTI ID:427682

Bell, I S ^[1]; Kooli, F; Jones, W ^[1]; Coveney, P V ^[2]

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1. Univ. of Cambridge (United Kingdom). Dept. of Chemistry
2. Schlumberger Cambridge Research (United Kingdom)

Terephthalate anions have been incorporated as charge-balancing species inside the layers of Mg-Al containing layered double hydroxides (LDHs). The ease of incorporation as well as the orientation of the guest species has been studied as a function of the Mg/Al ratio. The orientation of the guest as a function of temperature and degree of hydration has also been studied using powder X-ray diffraction. Molecular dynamics simulations, using an NPT ensemble, have been performed and good agreement between experimental and simulated data has been obtained.

• Sponsoring Organization: European Union EU, Brussels (Belgium)
• OSTI ID: 427682
• Report Number(s): CONF-960401-; ISBN 1-55899-338-X; TRN: IM9708%%8
• Resource Relation: Conference: Spring meeting of the Materials Research Society (MRS), San Francisco, CA (United States), 8-12 Apr 1996; Other Information: PBD: 1996; Related Information: Is Part Of Better ceramics through chemistry 7: Organic/inorganic hybrid materials; Coltrain, B.K. [ed.] [Eastman Kodak Co., Rochester, NY (United States)]; Sanchez, C. [ed.] [Univ. Pierre et Marie Curie, Paris (France)]; Schaefer, D.W. [ed.] [Sandia National Labs., Albuquerque, NM (United States)]; Wilkes, G.L. [ed.] [Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States)]; PB: 695 p.; Materials Research Society symposium proceedings, Volume 435
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
MAGNESIUM COMPOUNDS
MOLECULAR STRUCTURE
ALUMINIUM COMPOUNDS
TEREPHTHALIC ACID
HYDROXIDES
CLATHRATES
ANIONS
SAMPLE PREPARATION
NITRATES
LAYERS
ORIENTATION
X-RAY DIFFRACTION
COMPUTERIZED SIMULATION
HYDRATION
EXPERIMENTAL DATA