Amorphous dispersions of flubendazole in hydroxypropyl methylcellulose: formulation stability assisted by pair distribution function analysis

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H2O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

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Engineering Porosity Through Defects in a Giant Pore Metal–Organic Framework

10.26434/chemrxiv.12847574.v1 ◽

2020 ◽

Author(s):

Adam Sapnik ◽

Duncan Johnstone ◽

Sean M. Collins ◽

Giorgio Divitini ◽

Alice Bumstead ◽

...

Keyword(s):

Distribution Function ◽

Ball Milling ◽

Local Structure ◽

Pair Distribution Function ◽

Function Analysis ◽

Metal Organic Framework ◽

Metal Organic Frameworks ◽

Defect Engineering ◽

Metal Organic ◽

Unsaturated Metal Sites

Defect engineering is a powerful tool that can be used to tailor the properties of metal–organic frameworks (MOFs). Here, we incorporate defects through ball milling to systematically vary the porosity of the giant pore MOF, MIL-100 (Fe). We show that milling leads to the breaking of metal–linker bonds, generating more coordinatively unsaturated metal sites, and ultimately causes amorphisation. Pair distribution function analysis shows the hierarchical local structure is partiallyretained, even in the amorphised material. We find that the solvent toluene stabilises the MIL-100 (Fe) framework against collapse and leads to a substantial rentention of porosity over the non-stabilised material.

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The Atomic Local Ordering of SBA-15 Studied with Pair Distribution Function Analysis, and Its Relationship to Porous Structure and Thermal Stability

SSRN Electronic Journal ◽

10.2139/ssrn.3275461 ◽

2018 ◽

Author(s):

Jimi Kalevi Rantanen ◽

Dorota Majda ◽

Joakim Riikonen ◽

Vesa-Pekka Lehto

Keyword(s):

Thermal Stability ◽

Distribution Function ◽

Porous Structure ◽

Pair Distribution Function ◽

Function Analysis ◽

Local Ordering

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Advantages of a curved image plate for rapid laboratory-based x-ray total scattering measurements: Application to pair distribution function analysis

Review of Scientific Instruments ◽

10.1063/5.0040694 ◽

2021 ◽

Vol 92 (4) ◽

pp. 043107

Author(s):

Daniel J. M. Irving ◽

David A. Keen ◽

Mark E. Light

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Function Analysis ◽

Total Scattering ◽

X Ray ◽

Image Plate ◽

Scattering Measurements ◽

Rapid Laboratory

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In situ pair distribution function analysis of crystallizing Fe-silicate melts

Journal of Materials Science ◽

10.1007/s10853-020-05643-x ◽

2021 ◽

Vol 56 (9) ◽

pp. 5637-5657

Author(s):

Emily T. Nienhuis ◽

Manzila Tuheen ◽

Jincheng Du ◽

John S. McCloy

Keyword(s):

Distribution Function ◽

Pair Distribution Function ◽

Function Analysis ◽

Silicate Melts

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Stepwise collapse of a giant pore metal–organic framework

Dalton Transactions ◽

10.1039/d1dt00881a ◽

2021 ◽

Vol 50 (14) ◽

pp. 5011-5022 ◽

Cited By ~ 1

Author(s):

Adam F. Sapnik ◽

Duncan N. Johnstone ◽

Sean M. Collins ◽

Giorgio Divitini ◽

Alice M. Bumstead ◽

...

Keyword(s):

Distribution Function ◽

Hierarchical Structure ◽

Pair Distribution Function ◽

Function Analysis ◽

Metal Organic Framework ◽

Defect Engineering ◽

Structural Collapse ◽

The Hierarchical Structure ◽

Metal Organic ◽

Organic Framework

Defect engineering is used to augment the porosity of MIL-100. Incorporation of defects leads to structural collapse and ultimately causes amorphisation. Pair distribution function analysis reveals a stepwise collapse of the hierarchical structure.

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