7764045
doi
10.5281/zenodo.7764045
oai:zenodo.org:7764045
user-the-mouse-project
user-bam
Laskina, Sofya
BAM Bundesanstalt für Materialforschung und -Prüfung, 12205 Berlin
Naik, Aakash
BAM Bundesanstalt für Materialforschung und -Prüfung, 12205 Berlin
Smales, Glen Jacob
BAM Bundesanstalt für Materialforschung und -Prüfung, 12205 Berlin
George, Janine
BAM Bundesanstalt für Materialforschung und -Prüfung, 12205 Berlin
Breßler, Ingo
BAM Bundesanstalt für Materialforschung und -Prüfung, 12205 Berlin
Benner, Philipp
BAM Bundesanstalt für Materialforschung und -Prüfung, 12205 Berlin
Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"
Pauw, Brian Richard
BAM Bundesanstalt für Materialforschung und -Prüfung, 12205 Berlin
doi:10.48550/arXiv.2303.13435
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
X-ray
Scattering
Diffraction
Pair Distribution Function
Simulation
Software
SAXS
XRD
PDF
Fourier Transform
3D-FFT
High Resolution
<p>## Summary:</p>
<p>This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:</p>
<p>## Paper abstract:</p>
<p>We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.</p>
<p>The ``Ultima Ratio'' strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q<0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour. </p>
<p>The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.</p>
<p>While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.</p>
Zenodo
2023-03-23
info:eu-repo/semantics/other
7764044
user-the-mouse-project
user-bam
v1.0.0
1679667998.326843
49707
md5:a66fc3116547c2355cafbb46acd38c24
https://zenodo.org/records/7764045/files/3D_HighRes_FFT_v1p1.ipynb
6828282
md5:3745978b5a2f474c86100fcb0d6d4854
https://zenodo.org/records/7764045/files/VASP-calculations.zip
22893
md5:a7f1772ba102f7a03d006310b422cf78
https://zenodo.org/records/7764045/files/merged_AutoMOFs_4_T005_tunedMerge.dat
39396
md5:f66475779bd6f309c4806886164b9ebb
https://zenodo.org/records/7764045/files/Flowchart.pdf
15559097227
md5:48b3219c73c73c8acff754d1e99d4fec
https://zenodo.org/records/7764045/files/VASP-results-chargedensity.zip
1171406
md5:6f60d799b8ec30f81b435525c1b3f7e2
https://zenodo.org/records/7764045/files/density_to_HDF.ipynb
5621183231
md5:675d54ec537ac0cd72bedc887765cee6
https://zenodo.org/records/7764045/files/VASP-results-convertest.zip
4800908975
md5:6532729eb45a02681acf5e321dde8fee
https://zenodo.org/records/7764045/files/CHGCAR_sum
851606
md5:1a041dcbf41abbcec87b32e99c0dc437
https://zenodo.org/records/7764045/files/merged_AutoMOFs04_T005.nxs
2004826
md5:de4b204bf4db28c1c1b192313d6aeeb0
https://zenodo.org/records/7764045/files/SAXS-simulations.zip
1000609008
md5:afb6ed296446e31032255013dd5e4ee2
https://zenodo.org/records/7764045/files/MOF_new.h5
2114
md5:bb5d76aff2b7a7a7ba88f1803d0ae3f0
https://zenodo.org/records/7764045/files/Flowchart.drawio
public
10.48550/arXiv.2303.13435
Is documented by
doi
10.5281/zenodo.7764044
isVersionOf
doi