BornAgain2018

19 Dec 2018, 09:00 → 21 Dec 2018, 18:00 Europe/Berlin

Conference room A (ground floor) (gate Garchinger Technologie- und Gründerzentrum)

Marina Ganeva (JCNS at MLZ, Forschungszentrum Jülich GmbH), Gennady Pospelov (JCNS), Walter Van Herck (Forschungszentrum Jülich GmbH - JCNS), Joachim Wuttke, Dmitry Yurov (JCNS at MLZ, Forschungszentrum Jülich GmbH)

2nd BornAgain School and User Meeting

The Jülich Center for Neutron Science (JCNS) and the Maier-Leibnitz Zentrum (MLZ) are pleased to invite you to the 2nd BornAgain School and User Meeting, which will be held in Garching bei München, Germany, on 19-21 December, 2018.

What is BornAgain?

BornAgain is an open-source software framework for modelling and fitting reflectometry and grazing-incidence small-angle scattering (GISAS) data from multilayer samples probed by neutrons and x-rays.

BornAgain is actively developed by the Scientific Computing Group of JCNS-MLZ.

Purpose of the workshop

The school is focused on providing hands-on experience of simulation and fitting experimental data with BornAgain, featuring tutorials and practice sessions. Besides, the scattering theory implemented in the framework of the code as well as the software design will be outlined during compact introductory lectures.

Topics addressed

• Python programming basics
• BornAgain functionality overview
• Fitting and simulating reflectometry data
• Fitting and simulating GISAS data
• User meeting and open practice session

At the User Meeting, BornAgain users are kindly invited to share their experiences, suggest improvements or request missing features. The meeting also features open practice sessions, where attendees will be assisted in simulating and fitting their own data.

Registration

In order to attend the workshop please fill in the registration form until 30 November, 2018.

The number of applicants is limited to 30. Notification on accepting the application will be sent via e-mail right after the deadline.

Looking forward to meeting you in Garching!

 

BornAgain web-site

Wednesday, 19 December

09:00 → 10:00 Python tutorial: Install BornAgain 1.14.0 and Python

BornAgain installation instructions

Convener: Dr Alexander Schober (JCNS)

10:00 → 10:40 Python tutorial: Part I

BornAgain installation instructions

Convener: Dr Alexander Schober (JCNS)

10:40 → 11:00 Break: Coffee break

11:00 → 13:00 Python tutorial: Part II

BornAgain installation instructions

13:00 → 14:00 Break: Lunch, registration

14:00 → 14:05 Introduction: Welcome

Convener: Joachim Wuttke

14:05 → 14:20 Introduction: What's new in BornAgain

Convener: Dr Gennady Pospelov (JCNS)

14:20 → 15:00 Introduction: GUI Overview

Convener: Dr Marina Ganeva (JCNS at MLZ, Forschungszentrum Jülich GmbH)

15:00 → 15:20 Break: Coffee break

15:20 → 15:50 GISAS: GISAS Theory

Convener: Dr Walter Van Herck (Forschungszentrum Jülich GmbH - JCNS)

15:50 → 16:20 GUI Basics: Particles

Convener: Dr Marina Ganeva (JCNS at MLZ, Forschungszentrum Jülich GmbH)

16:20 → 17:00 GUI Basics: Interference functions and interfaces

Convener: Dr Walter Van Herck (Forschungszentrum Jülich GmbH - JCNS)

17:00 → 17:30 GUI Basics: Fit

Convener: Dr Gennady Pospelov (JCNS)

17:30 → 18:30 User session: GISAXS Investigation of ordered nanoctructures

Convener: Joachim Wuttke

17:30 GISAXS Investigation of ordered nanoctructures

Description: Using the BornAgain software package 3D models of nanostructures can directly be fitted to experimental 2D patterns. Nanostructures with well defined form factors and structure factors can be used as reference samples. Such reference samples were prepared via electron beam lithography in cooperation with MPI (Erlangen). Arrays of cylinders with definite radii, heights and distances were etched in silicon wafers. These arrays of cylinders in turn were arranged in different distributions on the wafer (square lattice, uniformly distributed). GISAXS measurements on such reference samples were performed at a laboratory instrument and at BESSY II. Simulations and fits using the BornAgain software package are presented and put up for discussion.

Speaker: Wolfgang Gruber

17:45 Simulation and Fitting of the Operando GISAXS data in BornAgain: A Case of Catalytically Active Supported Metal Nanoparticles

Our group is employing a combination of the surface-sensitive methods such as Grazing-Incidence Small-Angle X-ray Scattering (GISAXS) and Grazing-Incidence X-ray Diffraction (GIXD) to follow structural evolution in a series of catalytically active supported metal nanoparticles (NPs) on the flat single crystal substrates in real time under industrially relevant conditions. [1, 2]. By fitting the GISAXS data in the BornAgain [3] package it was demonstrated that supported Au NPs undergo size and shape transformations during CO oxidation [1] reaction, primarily due to gold oxide removal at the metal-support interface along the particle perimeter. Our results support the dual catalytic sites mechanism whereby CO is activated on the gold surface whereas molecular oxygen is dissociating at the gold-support interface. The GISAXS data analysis and fitting including a choice of the structural model and minimization algorithms will be discussed in detail. To show versatility of the method the preliminary results on the surface-related changes in the cobalt NPs during Fischer-Tropsch synthesis will be also presented.

Speaker: Yaroslav Odarchenko (University College London)

18:00 Determining the complex Structure of Nanocrystal Superlattices

We present the structural study of soft-epitaxial superlattices on the designed templates1. We prepare templates of ordered superlattices of PbS NCs, coupled with copper tetraaminophthalocyanines (CuTAPc) molecules2. PbS NCs of different sizes are deposited on the surface of templates and the adlayer superlattices are further functionalized with CuTAPc. We investigate the structure of the templates and the adlayer NC assemblies by using grazing-incidence small angle x-ray scattering (GISAXS) and grazing incidence x-ray diffraction (GIXD)3. The deposited NCs self-assemble not only into ordered superstructures (sc, bcc), but also into a preferred atomic orientation with respect to the templates4. Moreover, after functionalization, the bcc superlattices undergo a remarkable orientational change from [110]SL to [100]SL via lattice reconstruction5. Finally, we highlight our recent results on the solvent evaporation-induced assembly of CuS NCs on the solid surface, monitored simultaneously by GISAXS and SAXS in real-time. For the first time, we observe the signature of dodecagonal quasi-crystalline superstructure formation using only type of NCs6. There are still few open issues which we would like to discuss in workshop.

Speaker: Santanu Maiti (University of Tuebingen)

18:15 Co-nonsolvency in thermo-responsive block copolymer thin films

Description: PMMA-b-PNIPAM and PMMA-b-PNIPMAM show a reversible shell collapse transition at the lower critical solution temperature (LCST), which can be moderated by gradually introducing organic solvents. As thin films, this co-nonsolvency behavior makes them promising materials for nanosensors and actuators. We prepare and examine thin films of various block ratios and perform swelling experiments in mixed vapor atmospheres. Morphological changes, diffusion kinetics, concentration gradients and the development of thickness and refractive index are investigated with a focus on white light interferometry and in-situ TOF neutron reflectometry experiments.

Speaker: Christina Geiger (Frau)

18:20 In-situ GISAXS during sputter deposition of metal nanolayers on functional polymer thin films for lithium-ion batteries

Speaker: Simon Schaper

Thursday, 20 December

09:00 → 10:40 BornAgain Python API: Introduction, fitting

• Introduction to Python API
• Fitting from Python

Convener: Dr Gennady Pospelov (JCNS)

10:40 → 11:00 Break: Coffee break

11:00 → 11:45 GISAS: GISAS for Soft Matter

Convener: Peter Müller-Buschbaum (TU München, Physik-Department, LS Funktionelle Materialien)

11:45 → 12:00 Break: Group photo

Convener: Joachim Wuttke

12:00 → 13:00 Reflectivity in BornAgain: Materials, Introduction to reflectivity

Convener: Dr Dmitry Yurov (JCNS at MLZ, Forschungszentrum Jülich GmbH)

13:00 → 14:00 Break: Lunch

14:00 → 15:00 Reflectivity in BornAgain: Fit

Convener: Dr Dmitry Yurov (JCNS at MLZ, Forschungszentrum Jülich GmbH)

15:00 → 15:20 Break: Coffee break

15:20 → 16:00 BornAgain Advanced: Polarized neutrons

Convener: Dr Walter Van Herck (Forschungszentrum Jülich GmbH - JCNS)

16:00 → 17:00 User session: User feedback

Convener: Joachim Wuttke

16:00 TREFF: polarised reflectometer and test beamline

Speaker: Egor Vezhlev (JCNS)

16:15 BornAgain for thin polymer systems

Speaker: Tetyana Kyrey (JCNS at MLZ, Forschungszentrum Jülich GmbH, Stranski-Laboratorium, TU Berlin, 10623 Berlin)

16:30 Use of BornAgain for analysis of Polarized SANS data: the wish list

Speaker: Nileena Nandakumaran

16:45 Understand scattering data with BornAgain

Speaker: Wenhai Ji (JCNS-2)

17:00 → 18:30 User session: Fit your data

Conveners: Dr Dmitry Yurov (JCNS at MLZ, Forschungszentrum Jülich GmbH), Dr Gennady Pospelov (JCNS), Dr Marina Ganeva (JCNS at MLZ, Forschungszentrum Jülich GmbH), Dr Walter Van Herck (Forschungszentrum Jülich GmbH - JCNS)

19:30 → 22:00 Conference Dinner

Friday, 21 December

09:00 → 09:30 BornAgain Advanced: GitHub

Convener: Dr Gennady Pospelov (JCNS)

09:30 → 10:40 BornAgain Advanced: Complex samples

Conveners: Dr Marina Ganeva (JCNS at MLZ, Forschungszentrum Jülich GmbH), Dr Walter Van Herck (Forschungszentrum Jülich GmbH - JCNS)

10:40 → 11:00 Break: Coffee break

11:00 → 11:40 BornAgain Advanced: Offspecular simulation, Evanescent wave amplitude

Convener: Dr Marina Ganeva (JCNS at MLZ, Forschungszentrum Jülich GmbH)

11:40 → 12:10 BornAgain Advanced: Data generation, making GISAS movies

Convener: Dr Walter Van Herck (Forschungszentrum Jülich GmbH - JCNS)

12:10 → 12:30 User session: Concluding remarks, discussion

Convener: Joachim Wuttke

12:30 → 13:30 Break: Lunch, departure