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 Funded by the European Union

Imperfect crystals, complementarity with XRPD

6 - 8 December, 2022 - Mainz, Germany

Info

On December 6.12.-8.12.2022, the Workshop II of the NanED project was held at the site of one of the beneficiaries, Center for high-resolution electron Microscopy (EMZ-M), Department Chemie, Johannes Gutenberg University, Mainz, Germany.

The purpose of the meeting was the introduction to X-ray powder diffraction technique, as it is a complementary technique to 3DED and necessary for the students in their project work. As a second important topic, the workshop covered Intellectual properties and the basics of patents. Apart from the students of the NanED and NanED partners, several external students joined the workshop.

The meeting comprised three significant topics: basic understanding of X-ray powder diffraction, Intellectual properties, and diffuse scattering. For the first block, “basics of X-ray powder diffraction”, four experts have been invited (one NanED partner (Elettra Sincrotrone Trieste) and three external speakers), which covered technical and theoretical aspects as well as hands-on training for analysis software. The talk on intellectual properties and patents was provided by another NanED partner (BASF) and held on the first day. On the next day, more specialised X-ray powder diffraction topics, provided by three external speakers, covered pharmaceuticals in the industry and the analysis of disorders in organics and inorganics.

All ESRs presented their work at the workshop, and those attending online shared their progress in ten-minute presentations.

In addition to these lectures, it was essential to allow the theoretically gained knowledge to be applied hands-on. The group was split in two for days 1 and 2 to provide optimum teaching conditions. One group attended the tutorial for X-ray powder diffraction analysis software. In contrast, the second group visited the EMZ-M to get a tutorial on FAST-ADT, including electron beam precession and vice versa. The programs were distributed and installed before the workshop to allow the students to use their computers and solve practical problems. The third day was dedicated to three-dimensional electron diffraction (3DED) on disordered material. Two external speakers and one NanED speaker provided a deep insight into state of the art in analysing pair distribution function (PDF) using X-ray powder diffraction and 3D-PDF. Hands-on tutorials complemented the lectures. Most of the tutorials and lectures were recorded and will be made accessible to the NanED consortium and external people through the NanED website.

Agenda

Day one - Tuesday, December 6, 2022

Basics of X-ray Powder Diffraction; Intellectual Properties and Patent in Science
TimeEvent/SpeakerDescription
Time: 08:30 - 09:00
Event/Speaker: Ute Kolb, University Mainz
Description: Welcome and introduction
Time: 09:00 - 09:30
Event/Speaker: Nicolas Barrier, CNRS Caen
Description: XRPD measurement techniques
Time: 09:30 - 10:00
Event/Speaker: Jasper Plaisier, Elettra Sincrotrone Trieste
Description: XRPD on synchrotron sites
Time: 10:00 - 10:30
Event/Speaker: BREAK
Time: 10:30 - 11:15
Event/Speaker: XRPD structure solution and refinement strategies
Description: Robert Dinnebier, MPI Stuttgart
Time: 11:15 - 11:45
Event/Speaker: Intellectual properties and patent in science
Description: Tina Einfeld, BASF, Ludwigshafen
Time: 12:00 - 13:00
Event/Speaker: LUNCH
Time:

13:00 - 14:30

Event/Speaker:

Student presentations I (7*10min)

Description:
Time: 14:30 - 18:00
Event/Speaker: Practical sessions (two groups in parallel)
Description:
  • Session I: Visit of the TEM facilities at the University, demo FAST-ADT and eADT
  • Session II: EXPO (Corrado Cuocci, Bari), X’Pert (Nicolas Barrier), TOPAS (Sebastian Bette)

Videos

Nicolas Barrier, CNRS Caen
XRPD measurement techniques
Jasper Plaisier, Elettra Sincrotrone Trieste
XRPD on synchrotron sites
Tina Einfeld, BASF, Ludwigshafen
Intellectual properties and patent in science

Day two - Wednesday, December 7, 2022

X-ray Powder Diffraction on Challenging Samples
TimeEvent/SpeakerDescription
Time: 08:30 - 09:00
Event/Speaker: Norbert Nagel, AbbVie, Ludwigshafen
Description: XRPD – on pharmaceuticals
Time: 09:00 - 09:30
Event/Speaker: XRPD – Refinement of disordered inorganics
Description: Sebastian Bette, MPI Stuttgart
Time: 09:30 - 10:00
Event/Speaker: XRPD – challenging organic disordered structures
Description: Martin U. Schmidt, Frankfurt
Time: 10:00 - 10:30
Event/Speaker: BREAK
Time: 10:30 - 11:15
Event/Speaker: The nature of total scattering – theoretical aspects
Description: Jan Pieter Abrahams, PSI, Basel
Time: 11:15 - 11:45
Event/Speaker: Precession and quasi-parallel ED
Description: Sergi Plana Ruiz, Tarragona
Time: 12:00 - 13:00
Event/Speaker: LUNCH
Time:

13:00 - 14:30

Event/Speaker:

Students’ presentations II (7*10min)

Description:
Time:

14:30 - 18:00

Event/Speaker:

Practical sessions (two groups in parallel)

Description:
  • Session I: Visit of the TEM facilities at the University, demo FAST-ADT and eADT
  • Session II: EXPO (Corrado Cuocci, Bari), X’Pert (Nicolas Barrier), TOPAS (Sebastian Bette)
Time: 14:30 - 17:30
Event/Speaker: Short demonstration of the experimental setup at FZU in small groups
Time: 19:00
Event/Speaker: Workshop Dinner

Videos

Norbert Nagel, AbbVie, Ludwigshafen
XRPD – on pharmaceuticals
Sebastian Bette, MPI Stuttgart
XRPD – Refinement of disordered inorganics
Martin U. Schmidt, Frankfurt
XRPD – challenging organic disordered structures
Jan Pieter Abrahams, PSI, Basel
The nature of total scattering – theoretical aspects
Sergi Plana Ruiz, Tarragona
Precession and quasi-parallel ED
ESR Part One
ESR Part Two

Day three - Thursday, December 8, 2022

PDF analysis
TimeEvent/SpeakerDescriptionLink
Time: 08:00 - 08:45
Event/Speaker: Pair distribution function PDF
Description: Reinhard Neder, University Erlangen
Time: 08:45 - 09:30
Event/Speaker: Introduction to 3D-PDF
Description: Ella Schmidt, University Bremen
Time: 09:30 - 10:00
Event/Speaker: Defect structures investigated with 3DED
Description: Ute Kolb, University Mainz
Time: 10:00 - 10:30
Event/Speaker: BREAK
Time: 10:30 - 12:00
Event/Speaker: DISCUS Basics and 1D-PDF
Description: Reinhard Neder/Ella Schmidt
Time: 12:00 - 13:00
Event/Speaker: LUNCH
Time: 14:30 - 16:00
Event/Speaker: DISCUS 3D-PDF
Description: Reinhard Neder/Ella Schmidt
Time: 16:00
Event/Speaker: Wrap up and free discussions

Videos

Reinhard Neder, University Erlangen
Pair distribution function PDF
Ella Schmidt, University Bremen
Introduction to 3D-PDF
Ute Kolb, University Mainz
Defect structures investigated with 3DED