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Atomistic simulation of nanoporous layered double hydroxide materials and their properties. I. Structural modeling.

Authors
  • Kim, Nayong1
  • Kim, Yongman
  • Tsotsis, Theodore T
  • Sahimi, Muhammad
  • 1 Department of Chemical Engineering, University of Southern California, Los Angeles, California 90089-1211, USA.
Type
Published Article
Journal
The Journal of chemical physics
Publication Date
Jun 01, 2005
Volume
122
Issue
21
Pages
214713–214713
Identifiers
PMID: 15974768
Source
Medline
License
Unknown

Abstract

An atomistic model of layered double hydroxides, an important class of nanoporous materials, is presented. These materials have wide applications, ranging from adsorbents for gases and liquid ions to nanoporous membranes and catalysts. They consist of two types of metallic cations that are accommodated by a close-packed configuration of OH- and other anions in a positively charged brucitelike layer. Water and various anions are distributed in the interlayer space for charge compensation. A modified form of the consistent-valence force field, together with energy minimization and molecular dynamics simulations, is utilized for developing an atomistic model of the materials. To test the accuracy of the model, we compare the vibrational frequencies, x-ray diffraction patterns, and the basal spacing of the material, computed using the atomistic model, with our experimental data over a wide range of temperature. Good agreement is found between the computed and measured quantities.

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