Molecular dynamics modeling of tubular aluminum silicate: Imogolite

Keiko Tamura, Katsuyuki Kawamura

Research output: Contribution to journalArticle

44 Citations (Scopus)

Abstract

The molecular models of tubular aluminumsilicate, imogolite, and tubular gibbsite for the comparison with imogolite were investigated by means of molecular dynamics simulations. The stability of these two models was tested in terms of the tube radii. It was shown that the total energy of tubular gibbsite is decreasing monotonically with the increasing radius of the tube. On the contrary, the total energy of imogolite has the minimum around diameter 2.6-2.9 nm. The details of the imogolite stability were inspected in terms of atom potential energy and the structural details.

Original languageEnglish
Pages (from-to)271-278
Number of pages8
JournalJournal of Physical Chemistry B
Volume106
Issue number2
DOIs
Publication statusPublished - Jan 17 2002
Externally publishedYes

Fingerprint

Aluminum Silicates
aluminum silicates
Silicates
Molecular dynamics
molecular dynamics
tubes
Aluminum
radii
Potential energy
potential energy
Atoms
energy
Computer simulation
atoms
simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular dynamics modeling of tubular aluminum silicate : Imogolite. / Tamura, Keiko; Kawamura, Katsuyuki.

In: Journal of Physical Chemistry B, Vol. 106, No. 2, 17.01.2002, p. 271-278.

Research output: Contribution to journalArticle

Tamura, Keiko ; Kawamura, Katsuyuki. / Molecular dynamics modeling of tubular aluminum silicate : Imogolite. In: Journal of Physical Chemistry B. 2002 ; Vol. 106, No. 2. pp. 271-278.
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