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.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Physical and Theoretical Chemistry