Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory

Yongjian Yang, Collin J. Wilkinson, Kuo Hao Lee, Karan Doss, Thomas D. Bennett, Yun Kyung Shin, Adri Van Duin, John Mauro

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A topological constraint model is developed to predict the compositional scaling of glass transition temperature (T g ) in a metal-organic framework glass, a g ZIF-62 [Zn(Im 2-x bIm x )]. A hierarchy of bond constraints is established using a combination of experimental results and molecular dynamic simulations with ReaxFF. The model can explain the topological origin of T g as a function of the benzimidazolate concentration with an error of 3.5 K. The model is further extended to account for the effect of 5-methylbenzimidazolate, enabling calculation of a ternary diagram of T g with a mixture of three organic ligands in an as-yet unsynthesized, hypothetical framework. We show that topological constraint theory is an effective tool for understanding the properties of metal-organic framework glasses.

Original languageEnglish (US)
Pages (from-to)6985-6990
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume9
Issue number24
DOIs
StatePublished - Dec 20 2018

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Constraint theory
glass transition temperature
Glass
glass
predictions
Metals
metals
hierarchies
Molecular dynamics
diagrams
Ligands
molecular dynamics
scaling
ligands
Computer simulation
Glass transition temperature
simulation

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Yang, Yongjian ; Wilkinson, Collin J. ; Lee, Kuo Hao ; Doss, Karan ; Bennett, Thomas D. ; Kyung Shin, Yun ; Van Duin, Adri ; Mauro, John. / Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory. In: Journal of Physical Chemistry Letters. 2018 ; Vol. 9, No. 24. pp. 6985-6990.
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Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory. / Yang, Yongjian; Wilkinson, Collin J.; Lee, Kuo Hao; Doss, Karan; Bennett, Thomas D.; Kyung Shin, Yun; Van Duin, Adri; Mauro, John.

In: Journal of Physical Chemistry Letters, Vol. 9, No. 24, 20.12.2018, p. 6985-6990.

Research output: Contribution to journalArticle

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