Molecular modeling of the tributyl phosphate complex of europium nitrate in the clay hectorite

Cynthia J Hartzell, Randall T. Cygan, Kathryn L. Nagy

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Molecular modeling of the large tributyl phosphate complex of europium provides a test of the sensitivity of force field calculations to molecules within the interlayer of a trioctahedral smectite clay. A nonbonded version of the consistent-valence force field was utilized. Parametrization is based on the structures of simple clays and oxides. The simulations were carried out with complete translational freedom for all atoms. Energy minimization of the hectorite supercell containing, within the interlayer, the Eu·3TBP complex as the trinitrate, eight sodium cations, and 48 waters of hydration resulted in a d spacing of 18.66 A. Molecular dynamics simulations at 298 K resulted in a d spacing of 17.40 ± 0.15 Å. The experimental d spacing for hectorite absorbed with the TBP solvate of Eu(NO3)3 is 17.18 ± 0.04 Å.

Original languageEnglish (US)
Pages (from-to)6722-6729
Number of pages8
JournalJournal of Physical Chemistry A
Volume102
Issue number34
StatePublished - Aug 20 1998

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Europium
Molecular modeling
europium
Nitrates
clays
nitrates
phosphates
spacing
field theory (physics)
interlayers
Hydration
Oxides
Molecular dynamics
Cations
Sodium
montmorillonite
Atoms
Molecules
hydration
Water

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular modeling of the tributyl phosphate complex of europium nitrate in the clay hectorite. / Hartzell, Cynthia J; Cygan, Randall T.; Nagy, Kathryn L.

In: Journal of Physical Chemistry A, Vol. 102, No. 34, 20.08.1998, p. 6722-6729.

Research output: Contribution to journalArticle

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