CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations

  • T. Ploymeerusmee
  • S. Fritzsche
  • S. HannongbuaEmail author
  • T. ChokbunpiamEmail author
Regular Article


The influence of adsorbed CO2 molecules on the lattice structure of ZIF-90 has been examined. Parameters verified by adsorption simulations have been used. Two lattice structures corresponding to so-called gate opening can be observed depending upon the amount of adsorbed guest molecules and the temperature. A transition region has been found in which both of the structures appear temporarily leading to broad statistical distributions of window diameters. Diameters up to 4.43 Å are found. An increased window diameter is observed at high temperature even for the empty lattice.


Zeolitic imidazolate framework-90 (ZIF-90) Gate opening CO2 Adsorption Diffusion Molecular simulations 



Authors thank Malaysia-Thailand Joint Authority (MTJA) Research Cess Fund (RCF) and Thailand Research Fund and Office of the Higher Education Commission (MRG 6180001) for financial support. T.C. would like to thank Center of Excellence for Innovation in Chemistry (PERCH-CIC), Office of the Higher Education Commission, Ministry of Education (OHEC) Research and Development Institute Ramkhamhaeng University for support and also thank ASEAN-European Academic University Network (ASEA-UNINET) in Austria for giving a chance to visit and use computer time and facilities and hospitality at Vienna Scientific Cluster (VSC2) by Prof. Dr. Peter Wolschann.

Supplementary material

214_2019_2501_MOESM1_ESM.docx (1.4 mb)
Supplementary material 1 (DOCX 1480 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Petrochemistry and Polymer Sciences Program, Faculty of ScienceChulalongkorn UniversityBangkokThailand
  2. 2.Institute of Theoretical Physics, Faculty of Physics and Earth SciencesUniversity of LeipzigLeipzigGermany
  3. 3.Computational Chemistry Unit Cell (CCUC), Department of Chemistry, Faculty of ScienceChulalongkorn UniversityBangkokThailand
  4. 4.Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of ScienceRamkhamhaeng UniversityBangkokThailand

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