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.; Shin, Yun Kyung; Duin, Adri C. T. van; Mauro, John C.

doi:10.1021/acs.jpclett.8b03348

Cited by 32 publications

(35 citation statements)

References 43 publications

(91 reference statements)

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“…As previously determined by topological constraint theory , ZIF-62 samples with a higher bIm content showed a higher T g than samples with lower bIm content. 34,35 Overall the ZIF-UC-5 samples showed a higher T m than ZIF-62 equivalents, yet lower T g values (Table 2).…”

Section: Variable Linker Ratio Mechanosynthesis Of Zif-62 and Zif-uc-5mentioning

confidence: 94%

Mechanochemical Synthesis of Mixed Metal, Mixed Linker GlassForming Metal–Organic Frameworks

Thorne¹,

Rios²,

Bumstead³

et al. 2020

Preprint

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Current methodologies to produce glass forming metal–organic frameworks (MOFs) rely on non-scalable solvothermal syntheses which have high energy requirements, relatively low yields and large tetratogenic solvent usage. Here we use a mechanochemical method to produce glass-forming MOFs, ZIF-62 and ZIF-UC-5, in 30 minutes at room temperature, using microlitre quantities of solvent and stoichiometric amounts of organic linkers. This method facilitates the accurate synthesis of ZIF-62 structures containing both Co and Zn, allowing the effect of metal-ion dopant upon melting temperature to be studied for the first time. Further to this, we present variable organic linker ratio series of IF-62 and of ZIF-UC-5. The specific composition of the materials in the series is made possible by the mechanochemical method. We also present a greener solvothermal method to form ZIF-62, which is capable of producing crystalline materials of suffcient quality for single crystal diffraction experiments.<br><br>

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Section: Variable Linker Ratio Mechanosynthesis Of Zif-62 and Zif-uc-5mentioning

confidence: 94%

Mechanochemical Synthesis of Mixed Metal, Mixed Linker GlassForming Metal–Organic Frameworks

Thorne¹,

Rios²,

Bumstead³

et al. 2020

Preprint

Self Cite

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“…Zeolitic imidazolate frameworks (ZIFs) is an important subset of MOFs, which has broad applications, for example, gas separation. Yang et al have developed a topological model to predict the compositional dependence of T g in the [Zn(Im 2− x bIm x )] system . The bonding constraints in the glass system is very complicated, which makes the constraint counting especially challenging.…”

Section: Topological Model For Glass Transition Temperature and Fragimentioning

confidence: 99%

“…Furthermore, we know from Equation that T g ( x R ) × f ( x R ) value is constant within a given family of glass. In some cases, the T g ( x R ) or f ( x R ) values are not available, but the value of T g ( x R ) × f ( x R ) can be set as constant, the specific constant can be solved by fitting with experimental data . In the future we could try to reduce the dependency on experimental data in the modeling building process.…”

Section: Conclusion Perspectives and Challengesmentioning

confidence: 99%

“…The glass systems covered by the model has been expanded from chalcogenide glasses to oxides glasses including borate, borosilicate, phosphate, borophosphate, and phosphosilicate glasses. Moreover, the theory is capable to model the properties of another new glass family called metal‐organic framework (MOF) glasses . Furthermore, the constraint counting in the initial models mainly focuses on the network formers, but it has been developed beyond network formers by taking the modifiers and their subnetwork into account .…”

Section: Introductionmentioning

confidence: 99%

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Progress in modeling of glass properties using topological constraint theory

Zheng

Zeng

2020

Int J of Appl Glass Sci

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Prediction of glass properties as a function of composition has been a long-standing problem. Topological constraint theory has built the quantitative relationships between composition and macroscopic properties, which can be used to predict compositional dependence of glass properties. In this review, we will summarize the recent important progress for the development of the theory. The topological model for glass transition temperature has been proposed from temperature-dependent constraint theory. We will also discuss the effect of water on topological constraint, how to account for mixed alkali effect and mixed alkaline earth effect, and the application of the model to new glass family besides inorganic glasses. Topological models for hardness and thermal expansion have also been developed. Topological models for predicting elasticity have been recently proposed. We also show some example on the application of the theory in designing new glasses and we suggest some future directions of the theory.

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“…2), 19 and predicted from topological constraint theory. 21,22 Consequently, after heat treatment above T g1 , a m [Zn(Im) 1.65 (bIm) 0.35 ] may now be considered equivalent to a melt-quenched glass (Fig. 2 1.65 (bIm) 0.35 ] (i.e.…”

mentioning

confidence: 99%