scholarly journals Structure and Diffusion Pathways in Li6PS5Cl Argyrodite from Neutron Diffraction, Pair-Distribution Function Analysis, and NMR

2020 ◽  
Vol 32 (19) ◽  
pp. 8420-8430
Author(s):  
Ruth Schlenker ◽  
Anna-Lena Hansen ◽  
Anatoliy Senyshyn ◽  
Tatiana Zinkevich ◽  
Michael Knapp ◽  
...  
Keyword(s):  
Distribution Function ◽  
Neutron Diffraction ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
And Diffusion

Microstructure of pyrocarbons from pair distribution function analysis using neutron diffraction

Carbon ◽  
2012 ◽  
Vol 50 (4) ◽  
pp. 1563-1573 ◽  
Author(s):  
Patrick Weisbecker ◽  
Jean-Marc Leyssale ◽  
Henry E. Fischer ◽  
Veijo Honkimäki ◽  
Maëva Lalanne ◽  
...  
Keyword(s):  
Distribution Function ◽  
Neutron Diffraction ◽  
Pair Distribution Function ◽  
Function Analysis

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>

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