Pair distribution function analysis of amorphous geopolymer precursors and binders: the importance of complementary molecular simulations

2012 ◽  
Vol 227 (5) ◽  
pp. 304-312 ◽  
Author(s):  
Claire E. White
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Molecular Simulations

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

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

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

<p>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 partially</p><p>retained, 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.</p>

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

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

scholarly journals Stepwise collapse of a giant pore metal–organic framework

2021 ◽  
Vol 50 (14) ◽  
pp. 5011-5022 ◽  
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.

scholarly journals There's no place like real-space: elucidating size-dependent atomic structure of nanomaterials using pair distribution function analysis

2020 ◽  
Vol 2 (6) ◽  
pp. 2234-2254 ◽  
Author(s):  
Troels Lindahl Christiansen ◽  
Susan R. Cooper ◽  
Kirsten M. Ø. Jensen
Keyword(s):  
Distribution Function ◽  
Atomic Structure ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
Size Dependent ◽  
Structure Of Nanomaterials

We review the use of pair distribution function analysis for characterization of atomic structure in nanomaterials.

scholarly journals Atomic pair distribution function analysis of materials containing crystalline and amorphous phases

2005 ◽  
Vol 220 (12/2005) ◽  
Author(s):  
Thomas Proffen ◽  
Katharine L. Page ◽  
Sylvia E. McLain ◽  
Bjørn Clausen ◽  
Timothy W. Darling ◽  
...  
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Amorphous Phases ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair

scholarly journals Pair-distribution function analysis of the structural valence transition in Cp*2Yb(4,4'-Me2-bipy)

2011 ◽  
Vol 273 ◽  
pp. 012149
Author(s):  
C H Booth ◽  
E D Bauer ◽  
E S Bozin ◽  
S J L Billinge ◽  
M D Walter
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Valence Transition
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