BornAgain2018

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

Conference room A (ground floor)

gate Garchinger Technologie- und Gründerzentrum

Lichtenbergstraße 8 85748 Garching bei München
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)
Description

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!

 

Participants
  • Anatolii Nagornyi
  • Anirban Sarkar
  • Anna-Lena Oechsle
  • Annika Stellhorn
  • Chengwu Qiu
  • Christina Geiger
  • Dominik Schwaiger
  • Dominique Dresen
  • Egor Vezhlev
  • Flore Mees
  • Gaetano Mangiapia
  • Lennart Reb
  • Lisa Fruhner
  • Nileena Nandakumaran
  • Oleksandr Tomchuk
  • Oleksiy Maryasov
  • Santanu Maiti
  • Sebastian Busch
  • Simon Schaper
  • Tetyana Kyrey
  • Valentin Munteanu
  • Wenhai Ji
  • Wojciech Potrzebowski
  • Wolfgang Gruber
  • Yaroslav Odarchenko
  • Zahra Inanloo Maranloo
    • 09:00 10:00
      Python tutorial: Install BornAgain 1.14.0 and Python
      Convener: Dr Alexander Schober (JCNS)
    • 10:00 10:40
      Python tutorial: Part I
      Convener: Dr Alexander Schober (JCNS)
    • 10:40 11:00
      Break: Coffee break
    • 11:00 13:00
      Python tutorial: Part II
    • 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 15m

        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 15m

        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 15m

        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 5m

        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 5m
        Speaker: Simon Schaper
    • 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 15m
        Speaker: Egor Vezhlev (JCNS)
      • 16:15
        BornAgain for thin polymer systems 15m
        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 15m
        Speaker: Nileena Nandakumaran
      • 16:45
        Understand scattering data with BornAgain 15m
        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
    • 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
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