Adsorption of Cs+ ion into diand tri-octahedral vermiculites as demonstrated by classical molecular dynamics simulation

Akira Takeuchi

Research output: Contribution to journalArticlepeer-review

Abstract

The intrinsic adsorption of a Cs+ ion into diand tri-octahedral vermiculites without the presence of K+ ions was demonstrated by a classical molecular dynamics (MD) simulation. The calculation conditions included Coulomb and BornMayerHuggins potentials, assisted by LennardJones potentials under a constant pressure ensemble and valences from a force field for clays (CLAYFF) mainly as well as conventional valences. A monoclinic di-octahedral vermiculite crystal with a 6

Original languageEnglish
Pages (from-to)469-478
Number of pages10
JournalMaterials Transactions
Volume62
Issue number4
DOIs
Publication statusPublished - 2021 Apr 1

Keywords

  • Cesium ion
  • Defects
  • Molecular dynamics simulation
  • Vermiculite

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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