PROGRAMME
Microsymposia
Total scattering studies and disorder
Chairs:
Emil Božin
Gavin Vaughan
June 16 10:00 - 12:00
Hall Šibenik II
Total scattering and associated pair distribution function (PDF) analysis constitute a powerful methodology for local structure studies. The strength of the approach stems from its utilization, on an equal basis, of both the Bragg and diffuse scattering signals to create a model-free histogram of interatomic distances. The PDF has no presumption of periodicity, making it ideal for studying structure of any class of material, and on a hierarchy of length-scales. The methodology can thus be routinely applied to diverse material classes from molecular systems, liquids, solutions, glasses, nanocrystalline, nanoporous and bulk crystalline materials with heterogeneities. This symposium will emphasize in particular novel and emerging approaches in total scattering data acquisition and analysis that expand the horizons of applicability of this potent method to such areas as studies of thin films, textured materials, local magnetism, and works under in-situ and operando conditions and in complex sample environments.
Structural biology and pharmaceutical materials
Chairs:
Irene Margiolaki
Fabia Gozzo
June 16 10:00 -12:00
Hall Šibenik XI
The crystal structure of pharmaceuticals and biological macromolecular compounds by unveiling the details of their intra- and inter-molecular interactions and their physicochemical properties eventually offers the key for understanding their mechanism of action. X-ray powder diffraction (XRPD), traditionally confined to crystal structure identification only due to the intrinsic higher complexity of powder data analysis and interpretation has proved how a powerful tool it can instead be for ab-initio structure solution,identification of macromolecular phase transitions, quantitative analysis in drug substances and products. This MS covers XRPD applications and recent improvements related to the study of complex organic compounds from drug screening to structure-based drug design. This session merges recent studies in the field of drug formulation and delivery processes, as well as polymorph identification and the effect of ligands and environmental conditions upon crystal characteristics.
Rational design of materials for energy conversion and storage
Chairs:
Gwenaëlle Rousse
Radovan Cerny
June 16 13:30 -15:30
Hall Šibenik II
Powder diffraction plays an important role in the studies of materials for energy storage and conversion thanks to its capacity to perform in-situ and operando type of measurement. Understanding structural behavior including phase transitions, reactions and decomposition of the materials exposed to the working conditions helps designing new materials with desired properties. The invited and selected talks will cover materials for batteries, catalysis, gas capture, photovoltaics, thermoelectricity etc.
Line profile analysis
Chairs:
Milan Dopita
Andreas Leineweber
June 16 13:30 -15:30
Hall Šibenik XI
Since its discovery and development during the last century the diffraction line profile analysis (LPA) acts as one of most utilized
method for determination of real structure of polycrystalline materials. LPA allows separating and determining the size and strain
contributions of the diffraction peak broadening, to estimate the types and frequencies of lattice defects. Many method exist, starting from Scherrer, through Williamson-Hall and Warren-Averbach methods till whole powder pattern modelling or fitting procedures. LPA methods were in past successfully adopted for real structure parameters determination in whole variety of materials starting from bulk materials, metals, severely deformed materials, ultrafine-grained materials, coatings, metallic foams and powders to recently widely studied nanomaterials. This MS will be focused on the news and progress in the LPA methodology, correlation of the LPA results with other complementary methods and to the real structure of materials determination using the line profile analysis.
Functional materials: structure and properties
Chairs:
Jasminka Popović
Tomče Runčevski
June 17 10:00 - 12:00
Hall Šibenik II
Functional materials can defined as compounds which exhibit responses against external stimuli. This MS will focus on structure-properties interplay in variuos electronic, optical, magnetic and thermosalient materials, in particular sensors and actuators, high performance semiconductors, high efficiency luminescent materials for energy saving, separation and adsorption materials for reduced material and energy consumption, and biological glue and artificial bones for regenerative medicine.
Stress-strain, texture and thin film analysis
Chairs:
David Rafaja
Kenneth R. Beyerlein
June 17 10:00 - 12:00
Hall Šibenik XI
The physical properties of thin film materials are strongly influenced by microstructural features including lattice strain, texture, defect density and interfacial structure. This MS will cover recent efforts in materials structure-property engineering and cutting-edge characterization methodologies.
Non ambient in-situ and in-operando studies
Chairs:
Paul Attfield
Robert Dinnebier
June 17 13:30 - 15:30
Hall Šibenik II
Progress in structure solution and refinement
Chairs:
Angela Altomare
Kenneth Shankland
June 17 13:00 - 15:30
Hall Šibenik XI
In recent years, the number of new crystal structures that have been solved and refined from powder diffraction data, and subsequently deposited in structural databases, has been steadily increasing. MS08 aims to cover the relevant advances in theory, experimental / computational methodology, and software for powder structure solution / refinement that have underpinned this increase. The application of these advances to particularly challenging crystal structures will be a key element
Nanomaterials: Structural, microstructural and surface aspects
Chairs:
Paolo Scardi
Antonella Guagliardi
June 18 10:00 -12:00
Hall Šibenik II
Nanomaterials form a distinct class compared to their massive counterparts, not only for the peculiar properties deriving from quantum and surface effects, but for the structural and microstructural aspects, which require specific analytical tools and procedures. This is particularly evident for the diffraction techniques discussed in this microsymposium, dedicated to XRD investigation methodologies with examples of applications.
Magnetic structures and neutron scattering
Chairs:
Gwilherm Nenert
María Teresa Fernández-Díaz
June 18 10:00 -12:00
Hall Šibenik XI
Utilization of complementary techniques for structural studies and imaging
Chairs:
Bob Cernik
Michela Brunelli
June 18 13:30 -15:30
Hall Šibenik II
Technical advances in instrumentation, such as intense X-ray beams, high efficiency and energy sensitive detectors, with combined ancillary probes, have made powder diffraction a unique tool for spatially and time resolved physico-chemical investigations on complex systems of interest in materials chemistry and environmental science. In addition, these methods allow us to create full 3D reconstructed images from crystallographic phase or spectroscopic information.This is because powder diffraction can couple flexible sample environments with complementary techniques (i.e., fluorescence or absorption spectroscopy/phase contrast or colour tomography) and simultaneous ancillary probes (Mass Spectrometry, Raman or InfraRed Spectrometry) for studying solid state structural processes in realistic environments. Example would include the study of catalysis; battery and fuel cells, cement and cementitious materials and engineered stains in fabricated components all on the relevant time scale to the underlying processes. This micro-symposium will emphasize novel and emerging developments in these fields for structure analysis and imaging.
Advances in powder diffraction instrumentation at large facilities
Chairs:
Ivan Halasz
Simon Kimber
June 18 13:30 -15:30
Hall Šibenik XI
Next generation x-ray and neutron sources are rapidly changing powder diffraction. Increased flux, reduced source sizes and improved detectors have driven significant progress in spatially resolved, in-situ and parametric studies. This MS will highlight scientific discoveries using powder methods, and place them in the context of the new European facilities coming on stream in 2020 and beyond.
