TITLE

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

AUTHOR(S)
Kim, Nayong; Kim, Yongman; Tsotsis, Theodore T.; Sahimi, Muhammad
PUB. DATE
June 2005
SOURCE
Journal of Chemical Physics;6/1/2005, Vol. 122 Issue 21, p214713
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
17328349

 

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