Molecular dynamics modeling of tubular aluminum silicate: Imogolite

Keiko Tamura, Katsuyuki Kawamura

Research output: Contribution to journalArticle

45 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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Molecular dynamics modeling of tubular aluminum silicate: Imogolite'. Together they form a unique fingerprint.

  • Cite this