Computational methods for the design of zeolitic materials

M. Elanany, K. Sasata, T. Yokosuka, S. Takami, M. Kubo, A. Miyamoto

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

Recently we developed an accelerated quantum chemical molecular dynamics program "colors", which is approximately 5000 times faster than the first principle quantum chemical molecular dynamics calculation. In the present study we have applied our Colors program to the investigation of the structure and dynamics of big periodic models for crystobalite (96 atoms) and H-mordenite (145 atoms). Our results show clearly the proton migration in-between the two oxygen atoms named O16 and O18 in H-mordenite model which are more energetically preferable than other two oxygen atoms named O41 and O19 surrounding the Al atom. The change of the proton charge during the simulation has been observed.

Original languageEnglish
Pages (from-to)1867-1876
Number of pages10
JournalStudies in Surface Science and Catalysis
Volume142 B
Publication statusPublished - 2002 Jan 1

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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