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.

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.

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.

Thermal stability of Mg3Sb1.475Bi0.475Te0.05 high performance n-type thermoelectric investigated through powder X-ray diffraction and pair distribution function analysis

2018 ◽  
Vol 6 (35) ◽  
pp. 17171-17176 ◽  
Author(s):  
Lasse Rabøl Jørgensen ◽  
Jiawei Zhang ◽  
Christian Bonar Zeuthen ◽  
Bo Brummerstedt Iversen
Keyword(s):  
Thermal Stability ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
High Performance ◽  
Function Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Thermal Stability Of

The thermal stability of the high performance n-type Te-doped Mg3Sb1.5Bi0.5 system is investigated.

Cation distribution of Mn-Zn ferrite nanoparticles using pair distribution function analysis and resonant X-ray scattering

2018 ◽  
Vol 124 (5) ◽  
pp. 56001 ◽  
Author(s):  
Rodrigo U. Ichikawa ◽  
João P. R. L. L. Parra ◽  
Oriol Vallcorba ◽  
Inma Peral ◽  
Walter K. Yoshito ◽  
...  
Keyword(s):  
Distribution Function ◽  
Cation Distribution ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Ferrite Nanoparticles ◽  
X Ray ◽  
X Ray Scattering ◽  
Zn Ferrite ◽  
Ray Scattering

scholarly journals Drying-induced atomic structural rearrangements in sodium-based calcium-alumino-silicate-hydrate gel and the mitigating effects of ZrO2 nanoparticles

2018 ◽  
Vol 20 (13) ◽  
pp. 8593-8606 ◽  
Author(s):  
Kengran Yang ◽  
V. Ongun Özçelik ◽  
Nishant Garg ◽  
Kai Gong ◽  
Claire E. White
Keyword(s):  
Distribution Function ◽  
Atomic Structure ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Zro2 Nanoparticles ◽  
Structural Rearrangements ◽  
X Ray ◽  
Alumino Silicate ◽  
Activated Slag

Drying-induced nanoscopic alterations to the local atomic structure of silicate-activated slag and the mitigated effects of nano-ZrO2 are elucidated using in situ X-ray pair distribution function analysis.

scholarly journals A simple correction for the parallax effect in X-ray pair distribution function measurements

2019 ◽  
Vol 52 (5) ◽  
pp. 1072-1076 ◽  
Author(s):  
Frederick Marlton ◽  
Oleh Ivashko ◽  
Martin v. Zimmerman ◽  
Olof Gutowski ◽  
Ann-Christin Dippel ◽  
...  
Keyword(s):  
Distribution Function ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Pair Distribution Function ◽  
Reference Data ◽  
Real Space ◽  
X Ray ◽  
Local Structures ◽  
Pdf Analysis ◽  
Complex Nanostructures

Total scattering and pair distribution function (PDF) analysis has created new insights that traditional powder diffraction methods have been unable to achieve in understanding the local structures of materials exhibiting disorder or complex nanostructures. Care must be taken in such analyses as subtle and discrete features in the PDF can easily be artefacts generated in the measurement process, which can result in unphysical models and interpretation. The focus of this study is an artefact called the parallax effect, which can occur in area detectors with thick detection layers during the collection of X-ray PDF data. This effect results in high-Q peak offsets, which subsequently cause an r-dependent shift in the PDF peak positions in real space. Such effects should be accounted for if a truly accurate model is to be achieved, and a simple correction that can be conducted via a Rietveld refinement against the reference data is proposed.

Sign in / Sign up

Export Citation Format

Share Document