XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 29th Apr 2024, 11:17:40am CEST
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Session Overview | |
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Location: 223-4 60 2nd floor |
| Date: Sunday, 15/Aug/2021 | |
| 10:20am - 12:45pm | MS-3: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Location: 223-4 Session Chair: Yue-Biao Zhang Session Chair: Sergei Alexandrovich Sapchenko |
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10:20am - 10:25am
ID: 1733 / MS-3: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1039 / MS-3: 2 All topics Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Keywords: structure determination from X-ray powder diffraction, synchrotron radiation, negative thermal expansion, coherent intergrowth, microstructure From positive to colossal negative thermal expansion in a novel family of bimetallic imidazolates 1MFF, Charles University, Prague, Czech Republic; 2DQMP, University of Geneva, Geneva, Switzerland; 3ICMN, Université catholique de Louvain, Louvain-la-Neuve, Belgium; 4Ruđer Bošković Institute, Zagreb, Croatia 10:55am - 11:25am
ID: 394 / MS-3: 3 Bursary application Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Porous framework materials for gas adsorption/separation, Non-covalent interactions in crystal engineering Keywords: porosity, halogen bonding, liquid-assisted grinding Solvent-dependent phases and phase transformations of a family of 2D halogen-bonded networks The University of Sheffield, Sheffield, United Kingdom Bibliography
[1] R. Taylor, P. A. Wood, Chem. Rev., 2019, 119, 9427-9477. [2] N.B. McKeown, J. Mater. Chem., 2010, 20, 10588-10597. [3] B. K. Saha, R. K. R. Jetti, L. S. Reddy, S. Aitipamula and A. Nangia, Cryst. Growth Des., 2005, 5, 887–899. External Resource:
 11:25am - 11:45am
ID: 1237 / MS-3: 4 Chemical crystallography, crystal structures Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification) Keywords: HOF, hydrogen-bonded organic frameworks, organic frameworks, supramolecular interactions, porous architecture Structural features of the formation of Hydrogen bonded Organic Frameworks 1Centre for Structural Science, Research Centre for Natural Sciences; 2Centre for Structural Science and Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences; 3Institute of Organic Chemistry, Research Centre for Natural Sciences; 4Centre for Structural Science and Institute of Organic Chemistry, Research Centre for Natural Sciences, Budapest, Hungary External Resource:
11:45am - 12:05pm
ID: 529 / MS-3: 5 Bursary application Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Crystallization mechanisms of small molecule systems Keywords: chirality, ferroelectricity Preferences of Chirality and Polarity in Triglycine sulfate Crystals 1School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 2Faculty of Engineering, University of Toyama, Toyama, Japan; 3Research Center for Ubiquitous MEMS and Micro Engineering, National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki, Japan; 4Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo, Japan; 5Graduate School of Advance Science and Engineering, Waseda University, Tokyo, Japan; 6Faculty of Science and Engineering, Waseda University, Tokyo, Japan; 7Research Organization for Nano & Life Innovation, Waseda University, Tokyo, Japan Bibliography
Preferences of polarity and chirality in triglycine sulfate crystals by alanine ghost 12:05pm - 12:25pm
ID: 740 / MS-3: 6 Chemical crystallography, crystal structures Oral/poster MS: Crystallographic approaches for designing new framework materials (including post-synthetic modification), Porous framework materials for gas adsorption/separation Keywords: Metal-organic frameworks, catalysis, labile ligands, Cu(I) chemistry, site isolation Solid-state isolation of reactive complexes in a metal-organic framework matrix Department of Chemistry, The University of Adelaide, Adelaide, Australia 12:25pm - 12:45pm
ID: 593 / MS-3: 7 Chemical crystallography, crystal structures Oral/poster MS: Composite and Incommensurate modulated crystals: structural and physical properties, Crystallographic approaches for designing new framework materials (including post-synthetic modification), Crystallization mechanisms of small molecule systems Keywords: CBED, crystal structure factor, zone-axis Improvement of precision and sensitivity in refinement of crystal structure factors using zone-axis and Bragg-excited CBED patterns 1IMRAM, Tohoku University, Sendai, Japan.; 2FRIS, Tohoku University, Sendai, Japan. |
| 2:45pm - 3:45pm | MS-5b: Crystal structure prediction Location: 223-4 Session Chair: Qiang Zhu Session Chair: Rajeev Ahuja |
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2:45pm - 3:05pm
ID: 1270 / MS-5b: 1 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: deep learning, protein structure prediction, interface design Le mieux est l'enemi du bon; homology modelling with Phyre2 in a deep learning world Imperial College London, United Kingdom External Resource:
3:05pm - 3:25pm
ID: 820 / MS-5b: 2 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: 2D materials, first principles, crystal structure prediction, CVD growth, phase diagram Prediction of the atomic structure of two-dimensional materials on substrates 11 Moscow Institute of Physics and Technology, 9 Institutsky lane, Dolgoprudny 141701, Russian Federation; 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel Street, Moscow 121205, Russian Federation; 3Dukhov Research Institute of Automatics (VNIIA), Moscow 127055, Russian Federation External Resource:
3:25pm - 3:45pm
ID: 1066 / MS-5b: 3 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction Keywords: pressure-induced phase transitions, nucleation, martensitic transition, metadynamics Nucleating different coordination in crystal under pressure: Study of B1-B2 transition in NaCl by metadynamics 1SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, 34136 Trieste, Italy; 2Department of Experimental Physics, Comenius University, Mlynská Dolina F2, 842 48 Bratislava, Slovakia External Resource:
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| 3:45pm - 5:15pm | MS-15: Integrative methodologies for novel thin film structures Location: 223-4 Session Chair: David Babonneau Session Chair: Baerbel Krause Invited: Jolien Dendooven (Belgium), Byeongdu Lee (USA) |
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3:45pm - 3:50pm
ID: 1727 / MS-15: 1 Introduction Oral/poster Introduction to session 3:50pm - 4:20pm
ID: 1002 / MS-15: 2 Physics and fundamental crystallography Invited lecture to session MS: Integrative methodologies for novel thin film structures Keywords: nanoparticles, nucleation, ALD, GISAXS, in situ In situ study of noble metal atomic layer deposition processes using grazing incidence small angle X-ray scattering 1Ghent University, Dept. of Solid State Sciences, COCOON Group, Krijgslaan 281/S1, 9000 Gent, Belgium; 2ALBA Synchrotron Light Source, SWEET-NCD Beamline, Carrer de la Llum 2-26, 08290 Cerdanyola del Vallès, Spain; 3Synchrotron SOLEIL, SixS Beamline, L’Orme des Merisiers, Saint-Aubin, BP48, 91192 Gif-sur-Yvette, France; 4ESRF European Synchrotron, DUBBLE Beamline BM26, Avenue des Martyrs, CS40220, 38043 Grenoble, France External Resource:
4:20pm - 4:50pm
ID: 1349 / MS-15: 3 Physics and fundamental crystallography Invited lecture to session MS: Integrative methodologies for novel thin film structures Keywords: block copolymer; GISAXS; electron density map; gyroid; morphology; phase retrieval Symmetry-breaking in double gyroid block copolymer film 1Department of Chemical and Biomolecular Engineering, Yonsei University, Republic of Korea; 2KU-KIST Graduate School of Converging Science and Technology, Korea University, Republic of Korea; 3Advanced Materials Division, Korea Research Institute of Chemical Technology, Republic of Korea; 4Argonne National Laboratory, Lemont, United States of America; 5Department of Integrative Energy Engineering, Department of Biomicrosystem Technology, and KU Photonics Center, Korea University, Republic of Korea External Resource:
4:50pm - 5:10pm
ID: 1134 / MS-15: 4 Physics and fundamental crystallography Oral/poster MS: Integrative methodologies for novel thin film structures Keywords: total scattering, gipdf, grazing incidence pdf, tfpdf Growth studies of thin films with total scattering in real time 1Department of Chemistry & iNANO, Aarhus University, Aarhus C, Denmark; 2PETRA III, Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany External Resource:
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| Date: Monday, 16/Aug/2021 | |
| 10:20am - 12:45pm | MS-22: Methods and software developments for magnetic-structure analysis Location: 223-4 Session Chair: J. Manuel Perez-Mato Invited: Juan Rodriguez-Carvajal (Spain), Václav Petříček (Czech Republic) |
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10:20am - 10:25am
ID: 1751 / MS-22: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1041 / MS-22: 2 Physics and fundamental crystallography Invited lecture to session MS: Methods and software developments for magnetic-structure analysis Keywords: Magnetic crystallography, structure solution, modulated structures Jana2020 - Magnetic option Institute of Physics, ASCR, Praha, Czech Republic External Resource:
10:55am - 11:25am
ID: 1188 / MS-22: 3 Physics and fundamental crystallography Invited lecture to session MS: Methods and software developments for magnetic-structure analysis Keywords: magnetic structures, simulated annealing, superspace groups Developments in FullProf for magnetic structures determination in superspace Institut Laue-Langevin, Grenoble, France External Resource:
11:25am - 11:45am
ID: 955 / MS-22: 4 Methods and instruments Oral/poster MS: Methods and software developments for magnetic-structure analysis Keywords: magnetic structures, resonant X-ray scattering, computer programs MagStREXS: a crystallographic software for magnetic structure determination through resonant X-ray magnetic diffraction data 1Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany; 2Institut Laue–Langevin (ILL), Grenoble, France External Resource:
11:45am - 12:05pm
ID: 782 / MS-22: 5 Methods and instruments Oral/poster MS: Methods and software developments for magnetic-structure analysis Keywords: magnetisation density, magnetic anisotropy, maximum entropy, polarized neutron diffraction, rare-earth pyrochlores Asphericity of magnetisation density and anisotropy in rare-earth pyrochlores via polarized neutron diffraction and iterative entropy maximization LLB, CEA Saclay, Gif-sur-Yvette , France External Resource:
12:05pm - 12:25pm
ID: 1128 / MS-22: 6 All topics Oral/poster MS: Methods and software developments for magnetic-structure analysis, Magnetic structures of novel and functional materials Keywords: x-ray standing waves; magnetic structure; direct method Magnetic x-ray standing waves Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany External Resource:
12:25pm - 12:45pm
ID: 1236 / MS-22: 7 Physics and fundamental crystallography Oral/poster MS: Methods and software developments for magnetic-structure analysis Keywords: Global optimization, Magnetic structure analysis, Rietveld software, Semidefinite relaxation (SDR) Global optimization of magnetic structure analysis by semidefinite relaxation method 1Kyushu University, 744 Moto’oka, Nishi-Ward, Fukuoka, Japan; 2NISSAN ARC Ltd., 1 Natsushima-cho, Yokosuka, Kanagawa, Japan; 3High Energy Accelerator Research Organization, 203-1 Shirakata, Tokai, Naka, Ibaraki, Japan External Resource:
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| 2:45pm - 5:10pm | MS-29: Texture, strain and structure in metals and ceramics Location: 223-4 Session Chair: David Rafaja Ivnited: Efthymios Polatidis (Switzerland), Jana Šmilauerová (Czech Republic) |
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2:45pm - 2:50pm
ID: 1758 / MS-29: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1257 / MS-29: 2 Materials and minerals Invited lecture to session MS: Texture, strain and structure in metals and ceramics Keywords: additive manufacturing, TRIP, austenitic steels, texture Tailoring the TRIP effect of austenitic stainless steels with selective laser melting 1Paul Scherrer Institute, Villigen PSI, Switzerland; 2Empa – Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland External Resource:
3:20pm - 3:50pm
ID: 586 / MS-29: 3 Materials and minerals Oral/poster MS: Texture, strain and structure in metals and ceramics Keywords: Ti alloys, phase transformations, synchrotron x-ray diffraction Phase transformation pathway in Ti-15Mo studied by in situ synchrotron x-ray diffraction Charles University, Prague, Czech Republic External Resource:
3:50pm - 4:10pm
ID: 587 / MS-29: 4 Materials and minerals Oral/poster MS: Texture, strain and structure in metals and ceramics Keywords: ultrasonic fatigue tests; very high cycle fatigue; X-ray diffraction; time-resolved stress measurement Microsecond time resolved X-ray diffraction for the fast determination of fatigue behavior beyond one billion cycles Laboratoire PIMM, Arts et Métiers Institute of Technology, CNRS, HESAM Université, Paris, France External Resource:
4:10pm - 4:30pm
ID: 1358 / MS-29: 5 Materials and minerals Oral/poster MS: Texture, strain and structure in metals and ceramics Keywords: Neutron diffraction, Stress localisation, Slip systems, Twinning, Elastoplastic deformation Mechanisms of elastic-plastic deformation in magnesium alloy studied using neutron diffraction and crystallite group method 1AGH University of Science and Technology, Faculty of Physics and Applied Computer Science, Kraków, Poland; 2Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, Joliot-Curie 6, Dubna 141980, Russia External Resource:
4:30pm - 4:50pm
ID: 1223 / MS-29: 6 Materials and minerals Oral/poster MS: Texture, strain and structure in metals and ceramics Keywords: texture; lead-free piezoceramics; diffraction modelling; Voigt-Reuss-Hill approximation Texture and eco-piezoceramics 1Centro de Investigación en Materiales Avanzados, S.C., Chihuahua, Mexico; 2European Synchrotron Radiation Facility, Grenoble, France; 3Diamond Light Source, Didcot, UK; 4Universidad Autónoma de Chihuahua, Chih., México; 5Instituto de Ciencia de Materiales de Madrid, Madrid, Spain External Resource:
4:50pm - 5:10pm
ID: 912 / MS-29: 7 Materials and minerals Oral/poster MS: Nanocrystalline materials, Texture, strain and structure in metals and ceramics, Complex structures of minerals and inorganic materials Keywords: Superhardness, Boron, Carbide, Ceramics, Phase transformation Superhardness in boron carbide through nanostructuration 1Sorbonne Université, CNRS, Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Paris, France.; 2Sorbonne Université, CNRS, Institut de Minéralogie, Physique des Matériaux et Cosmochimie (IMPMC), Paris, France.; 3Sorbonne Université, CNRS, Institut des Matériaux de Paris Centre (IMPC), Paris, France.; 4Sorbonne Université, Collège de France, CNRS, Chimie du Solide et de l'Energie (CSE), Paris, France. External Resource:
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| Date: Tuesday, 17/Aug/2021 | |
| 10:20am - 12:45pm | MS-40: New applications of coherent scattering Location: 223-4 Session Chair: Ian Robinson Session Chair: Christian Gutt Invited: Johanned Ihli (Switzerland), Foivos Perakis (Sweden) |
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10:20am - 10:25am
ID: 1770 / MS-40: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1014 / MS-40: 2 All topics Invited lecture to session MS: New applications of coherent scattering Keywords: X-ray Photon Correlation Spectroscopy, XPCS, Supercooled Water, Protein dynamics Molecular movies with X-ray photon correlation spectroscopy Physics Department, Stockholm University, Stockholm, Sweden External Resource:
10:55am - 11:25am
ID: 597 / MS-40: 3 Methods and instruments Invited lecture to session MS: New applications of coherent scattering Keywords: BCDI, PXCT, Calcite, Additives, Composite Visualizing the effect additives have on the nanostructure of individual bio-inspired calcite crystal 1Paul Scherrer Institute, Villigen PSI, Switzerland; 2University of Leeds; 3University of Sheffield; 4Argonne National Laboratory; 5University College London External Resource:
11:25am - 11:45am
ID: 1145 / MS-40: 4 Methods and instruments Oral/poster MS: New applications of coherent scattering Keywords: plane-wave CDI; cryo-imaging; operando; XPCS, DLSR Cateretê: The Coherent X-ray Scattering Beamline at the 4th generation synchrotron facility SIRIUS Brazilian Synchrotron Light Laboratory (LNLS), Brazilian Center for Research in Energy and Materials (CNPEM) External Resource:
11:45am - 12:05pm
ID: 1060 / MS-40: 5 Methods and instruments Oral/poster MS: New applications of coherent scattering Keywords: topological defects; Bragg coherent diffractive imaging; ptychographic X-ray computed tomography; ferroelectric materials; photonic structures Burning cups and donuts: what coherent X-rays can reveal about topological defects 1European Synchrotron Radiation Facility, 71 Avenue des Martyrs, 38000 Grenoble, France; 2Tohoku University, Laboratory for Nanoelectronics and Spintronics, Sendai 980-8577, Japan; 3Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, NY 12180 Troy, USA External Resource:
12:05pm - 12:25pm
ID: 1302 / MS-40: 6 Methods and instruments Oral/poster MS: New applications of coherent scattering Keywords: coherent diffraction imaging, forbidden reflection, resonant X-ray scattering Coherent diffraction imaging at space-group forbidden reflections 1SIMaP, CNRS / Grenoble INP / Univ Grenoble Alpes, France; 2CEA, IRIG, France; 3ESRF, France; 4Diamond Light Source, United Kingdom External Resource:
12:25pm - 12:45pm
ID: 698 / MS-40: 7 All topics Oral/poster MS: New applications of coherent scattering Keywords: Machine Learning, Phase problem, Nanocrystal Structure, Coherent Imaging Machine Leaning approach to the phase problem in Bragg Coherent Diffraction Imaging University College, London, United Kingdom External Resource:
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| Date: Wednesday, 18/Aug/2021 | |
| 10:20am - 12:45pm | MS-47a: Nanocrystalline materials I Location: 223-4 Session Chair: Cinzia Giannini Session Chair: Jinong Zhu Invited: Junliang Sun (China), Ulf Olsson (Sweden) |
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10:20am - 10:25am
ID: 1778 / MS-47a: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 952 / MS-47a: 2 Materials and minerals Invited lecture to session MS: Nanocrystalline materials Keywords: regenerated cellulose, SAXS, WAXS, fiber diffraction The colloidal structure of a regenerated cellulose fiber 1Lund University, Lund, Sweden; 2Aalto University, Finland; 3University of Bari, Bari, Italy; 44Institute of Crystallography, CNR, Bari, Italy External Resource:
10:55am - 11:25am
ID: 1850 / MS-47a: 3 All topics Invited lecture to session MS: Nanocrystalline materials Keywords: nanomaterials, structure determination, 3D electron diffraction Structure determination of nanocrystals Peking University, Beijing, China, People's Republic of External Resource:
11:25am - 11:45am
ID: 1153 / MS-47a: 4 Materials and minerals Oral/poster MS: Nanocrystalline materials Keywords: nanocrystals, lattice deformation, shape deformation, common volume function, shape function Thermal disorder and mechanical anisotropy in nanocrystals 1ISIS Neutron and Muon Facility, UKRI-Science and Technical Facility Council, Didcot, United Kingdom; 2Institute for Multiscale Simulation, Friedrich-Alexander University Erlangen-Nürnberg; 3Saudi Aramco Research & Development Center External Resource:
11:45am - 12:05pm
ID: 575 / MS-47a: 5 Materials and minerals Oral/poster MS: Nanocrystalline materials, Modular structure of inorganic and mineral compounds, Complex structures of minerals and inorganic materials Posters only: Structure and phase transitions in advanced materials, Crystallography in industry and applied sciences Keywords: X-ray diffraction, transmission electron microscopy, cadmium selenide, nanocrystals, planar defects Interplay between size, morphology, microstructure defects and optoelectronic properties of CdSe nanocrystals 1Institute of Materials Science, TU Bergakademie Freiberg, Germany; 2Institute of Particle Technology (LFG), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Germany; 3Interdisciplinary Center for Functional Particle Systems (FPS), Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Germany; 4Process Technology for Electrochemical Functional Materials and Center for Nanointegration Duisburg-Essen (CENIDE), University Duisburg-Essen, Germany External Resource:
12:05pm - 12:25pm
ID: 297 / MS-47a: 6 Materials and minerals Oral/poster MS: Magnetic structures of novel and functional materials, Nanocrystalline materials Keywords: Spinel Ferrite Core-Shell Nanoparticles MFH Spinel ferrite nanoparticles in core shell architecture for heat release 1Department of Chemical and Geological Sciences, University of Cagliari, S.S. 554 bivio per Sestu, 09042 Monserrato (CA), Italy; 2Istituto di Chimica dei Composti OrganoMetallici - Consiglio Nazionale delle Ricerche (ICCOM-CNR), Via Madonna del Piano 10, 50019 Sesto Fiorentino (FI), Italy; 3Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 12116 Prague 2, Czech Republic External Resource:
12:25pm - 12:45pm
ID: 645 / MS-47a: 7 Materials and minerals Oral/poster MS: Perovskites, Materials for energy conversion and storage, Nanocrystalline materials, Energy Materials Keywords: lead bromide perovskite, hot injection method, green photoluminescence, light emitting devices. Monodisperse Cesium lead bromide perovskite nanocrystals (NCs) CsPbBr3 with bright and stable green photoluminescence for application light emitters devices. 1Laboratory of Physical Chemistry of Materials, Department of Chemistry, Faculty of Sciences, University Hassan II of Casablanca, Casablanca, Morocco; 2Department of Chemistry and Industrial Chemistry, University of Pisa, Italy External Resource:
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| 2:45pm - 5:10pm | MS-55(47b): Nanocrystalline materials II Location: 223-4 Session Chair: Cinzia Giannini Session Chair: Jinong Zhu |
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2:45pm - 2:50pm
ID: 1786 / MS-55(47b): 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1081 / MS-55(47b): 2 All topics Oral/poster MS: Nanocrystalline materials, Total scattering, Disordered materials: spectroscopic and scattering techniques Keywords: X-ray total scattering, pair distribution functions, nanocrystals, core-shell structures, hydrogenation Picometer-level core-shell structure in Pd nanocrystals revealed by total scattering 1RIKEN SPring-8 Center, Hyogo 679-5148, Japan; 2JST, PRESTO, Saitama 332-0012, Japan; 3Nippon Gijutsu Center Co. Ltd, Hyogo 679-5148, Japan; 4Institute for Chemical Research, Kyoto University, Kyoto 611-0011, Japan; 5International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395, Japan External Resource:
3:20pm - 3:40pm
ID: 1311 / MS-55(47b): 3 All topics Oral/poster MS: Materials for energy conversion and storage, Nanocrystalline materials Keywords: Nanomaterials; Total scattering; Bragg scattering; Ferrihydrite; Permanent magnets The journey from disorder to order: transformation of ferrite magnets investigated in situ by combined Bragg & total scattering analysis Aarhus University, Aarhus C, Denmark External Resource:
3:40pm - 4:00pm
ID: 1180 / MS-55(47b): 4 Materials and minerals Oral/poster MS: Materials for energy conversion and storage, Nanocrystalline materials, Small- and Wide-Angle Scattering for industrial materials far from equilibrium Keywords: piezoelectricity, biopolymer, synchrotron wide angle X-ray scattering, millisecond resolved diffraction Millisecond structural dynamics during the piezoelectric cycle of silk fibroin by synchrotron X-ray scattering & comparison with DFT calculation 1Lund Institute for Advanced Neutron and X-ray Science, Lund 20503, Sweden; 2Heinz Maier-Leibnitz Zentrum (MLZ), Lichtenbergstrasse 1 85747, Garching, Germany; 3Australian Synchrotron, ANSTO, 800 Blackburn Rd, Clayton, 3168, Australia; 4Department of Materials Science and Applied Mathematics, Malmö University, SE-205 06 Malmö, Sweden; 5Division of Mechanics, Lund University, Box 118, 221 00 Lund, Sweden; 6School of Mechanical, Materials, Mechatronic and Biomedical Engineering, University of Wollongong, Wollongong, NSW, 2522, Australia External Resource:
4:00pm - 4:20pm
ID: 948 / MS-55(47b): 5 All topics Oral/poster MS: Nanocrystalline materials, Total scattering, High troughput vs. careful planning: How to get the best data?, Catalysis: functionalized materials studied by XRD and XAFS Keywords: x-ray pair distribution function analysis, high-throughput, nanoparticles A high-throughput method for combinatorial screening of metal nanoparticles using x-ray pair distribution function analysis 1Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY, USA; 2Rowland Institute, Harvard University, Cambridge, MA, USA; 3Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY, USA External Resource:
4:20pm - 4:40pm
ID: 963 / MS-55(47b): 6 All topics Oral/poster MS: Phase transitions in complex materials (structure and magnetism), Nanocrystalline materials, Total scattering Keywords: Crystallization, Pair Distribution Function analysis, Phase transition, In situ total scattering, Synthesis Controlling crystallization pathways and kinetics in multiferroic Bi2Fe4O9 1University of Copenhagen, Department of Chemistry, Universitetsparken 5, DK-2100 Copenhagen, Denmark; 2Universität Bremen, Institut für Anorganische Chemie und Kristallographie, Leobener Straße 7 /NW2, D-28359 Bremen, Germany; 3PETRA III, Deutsches Elektronen-Synchrotron (DESY), Notkestrasse 85, 22607, Hamburg, Germany External Resource:
4:40pm - 5:10pm
ID: 328 / MS-55(47b): 7 Bursary application Oral/poster MS: Nanocrystalline materials, Total scattering Keywords: Pair Distribution Function, nanosponge, cyclodextrin, goethite, hydroxyapatite Atomic pair distribution function analysis of goethite and/or hydroxyapatite functionalized cyclodextrin nanosponges 1Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027; 2Department of Inorganic Chemistry, University of Yaounde I, P.O. Box 812 Yaounde, Cameroon; 3Local Materials Promotion Authority (MIPROMALO), MINRESI, P.O Box 2396 Yaounde, Cameroon,; 4Department of Chemistry, University of Buea, P.O. Box 63 Buea, Cameroon; 5Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973 Bibliography
Nangah, C.R., Merlain, T.G., Nsami, N.J., Tubwoh, C.P., Foba-Tendo, J. and Mbadcam, K.J. (2019) J Encapsul. Ads. Sci., 9, 127-147. https://doi.org/10.4236/jeas.2019.93007 C.R. Nangah, T.G. Merlain, N.J. Nsami, C.P. Tubwoh, K.J. Mbadcam, D. Dodoo-Arhin (2018), MRS dvances. DOI: 10.1557/adv.2018.527 Maguie, K., Nsami, N., Daouda, K., Randy, C., Mbadcam, K.(2017). IRA Intl. J. Appl. Sci., 8(1), 18-30 DOI:http://dx.doi.org/10.21013/jas.v8.n1.p2 Maguie, K., Nsami, N., Daouda, K., Randy, C., Belibi Belibi P. D., Ankoro N. O., Z. Z. Bertrand Mbadcam, K.(2017).. Intl. J. Eng. Sci. Res. Technol. 6.7, 805-15. DOI: 10.5281/zenodo.834532 External Resource:
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| Date: Thursday, 19/Aug/2021 | |
| 10:20am - 12:45pm | MS-63: Catalysis: functionalized materials studied by XRD and XAFS Location: 223-4 Session Chair: Valérie Briois Session Chair: Andreas Roodt Invited: Elisa Borfecchia (Italy), Ola F Wendt (Sweden) |
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10:20am - 10:25am
ID: 1794 / MS-63: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 182 / MS-63: 2 Materials and minerals Invited lecture to session MS: Catalysis: functionalized materials studied by XRD and XAFS Keywords: palladium, iridium, heterogeneous catalysis, XAS, XRD Heterogenization of molecular catalysts: C–H activation and dehydrogenation Lund University, LUND, Sweden External Resource:
10:55am - 11:25am
ID: 913 / MS-63: 3 All topics Invited lecture to session MS: Catalysis: functionalized materials studied by XRD and XAFS Keywords: XAS, in situ/operando, zeolites, MOFs, selective redox catalysis Understanding local structure and redox chemistry of metal ions in nanoporous catalysts by X-ray absorption spectroscopy University of Turin, Turin, Italy External Resource:
11:25am - 11:45am
ID: 290 / MS-63: 4 Bursary application Oral/poster MS: Combining X-ray diffraction and spectroscopy to characterise materials, Catalysis: functionalized materials studied by XRD and XAFS Keywords: XANES; XRD; MOFs; MCR; DFT XAS and XRD analysis of active Pt and Pd sites in metal-organic framework UiO-67 1Southern Federal University, Rostov-on-Don, Russian Federation; 2ESRF, Grenoble, France; 3University of Oslo, Oslo, Norway Bibliography
2nd year PhD student at The Smart Materials Research Institute, Southern Federal University Born 20 January 1995 in Vesely, Rostov region (Russia) Address The Smart Materials Research Institute, Sladkova 178/24, office 209, 344090 Rostov-on-Don, Russia Phone: +7 (928) 194-01-33 E-mail: alinaskorynina@gmail.com Education and certification 2018 – 2022PhD student at the Smart Materials Research Institute, Southern Federal University, Rostov-on-Don, Russia PhD Project:“Formation of active metal sites in metal-organic frameworks by in situ and operando synchrotron-based techniques” Supervisor:Prof. Alexander V. Soldatov, soldatov@sfedu.ru 2016 – 2018Master degree in Physics, The Smart Materials Research Center, Southern Federal University, Rostov-on-Don, Russia 2012 – 2016Bachelor degree in Physics, Department of Physics, Southern Federal University, Rostov-on-Don, Russia Publications in peer-reviews journals 1.A. Bugaev, A. Skorynina, et al. Catalysis Today (2019), 336, 33-39. DOI: 10.1016/j.cattod.2019.03.054 2.E.G. Kamyshova, A.A. Skorynina, et al. Radiation Physics and Chemistry, in press. DOI: 10.1016/j.radphyschem.2019.02.003 3.A.A. Skorynina, et al. Radiation Physics and Chemistry, in press. DOI: 10.1016/j.radphyschem.2018.11.033 4.A. Bugaev, A. Skorynina, et al. Data in Brief (2019), 25, 104280. DOI: 10.1016/j.dib.2019.104280 5.A. Bugaev, V. Polyakov, A. Tereshchenko, A. Isaeva, A. Skorynina, et al. Metals, 8 (2018) 135. DOI: 10.3390/met8020135 External Resource:
11:45am - 12:05pm
ID: 706 / MS-63: 5 Methods and instruments Oral/poster MS: Spectroscopy applied to electrochemistry: operando studies, Catalysis: functionalized materials studied by XRD and XAFS Keywords: In operando total scatering; catalysts, fuel cells Structural dynamics of nanoalloy catalysts for Fuel Cells by in situ total x-ray scattering Central Michigan University, Mount Pleasant, United States of America External Resource:
12:05pm - 12:25pm
ID: 413 / MS-63: 6 Bursary application Oral/poster MS: Materials for energy conversion and storage, Crystal chemistry with emerging technology, Catalysis: functionalized materials studied by XRD and XAFS, Energy Materials Posters only: Structural studies for environmental sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics) Keywords: Water-Reduction-Catalysts (WRC); Photo-Catalysis; Cobalt; Coordination Chemistry. The Hopeful Journey Towards Successful Tailoring Of Water (In)Soluble Cobalt Analogues As Potential Water Splitting Catalysts. 1Dept. of Chemistry, University of the Free State, Bloemfontein, 9300, South Africa; 2Dept. of Chemistry, University of Zürich, Winterthurerstrasse 190, Zürich, Switzerland. Bibliography
1.Authors: Orbett T. Alexander, Alice Brink, Hendrik G. Visser. Title: The crystal structure of bis-[(di-5,7-dichloro-8-hydroxyquinolinidol-κ-O,N)-5,7-dichloro-8-hydroxyquinolinido-κ-O,N-O-methanolato europium(III)] toluene solvate Reference: Zeitschrift für Kristallographie - New Crystal Structures: NCRS-2019-0606 DOI: https://doi.org/10.1515/ncrs-2019-0606 2019 2.Authors: Orbett T. Alexander, Robin E. Kroon, Alice Brink, Hendrik G. Visser. Tittle: Symmetry Correlations Between Crystallographic and Photoluminescence Study of Ternary ß-Diketone Europium (III) Based Complexes Using 1,10-Phenanthroline As The Ancillary Ligand. Reference: Dalton Transactions DOI: https://doi.org/10.1039/C9DT02580D 2019 3.Authors: Stefanus Otto, Orbett T. Alexander, Andreas Roodt Title: Structure and reactivity relationships in trans-[PtPh(L) 2 Cl] as observed from Cl- anation by I- upon interchanging phosphine, arsine and stibine (L) ligands Reference: South African Journal for Natural Science and Technology: SATNT 731 2019 4.Authors: Amanda-Lee E. Manicum, Marietjie Schutte-Smith, Orbett T. Alexander, Hendrik G. Visser, Andreas Roodt Title: First kinetic data of the CO substitution in fac-[Re(L,L′-Bid)(CO)3(X)] complexes (L,L′-Bid = acacetylacetonate or tropolonate) by tertiary phosphines PTA and PPh3: Synthesis and crystal structures of water-soluble rhenium(I) tri- and dicarbonyl complexes with 1,3,5-triaza-7-phosphaadamantane (PTA) Reference: Inorganic Chemistry Communications 101 DOI: https://doi.org/10.1016/j.inoche.2019.01.014 2019 5. Authors: Amanda-Lee Manicum, Orbett Alexander, Marietjie Schutte-Smith, Hendrik G Visser Title: Synthesis, characterization and substitution reactions of fac-[Re(O,O′-bid)(CO)3(P)] complexes, using the ""2+1"" mixed ligand model Reference: Journal of Molecular Structure - 1209:127953 DOI: 10.1016/j.molstruc.2020.127953 2020 External Resource:
12:25pm - 12:45pm
ID: 764 / MS-63: 7 Materials and minerals Oral/poster MS: Materials for energy conversion and storage, Catalysis: functionalized materials studied by XRD and XAFS Keywords: Photocatalysis, Hydrogen Evolution Structural and bandgap modification of KLaTiO4 hydrogen evolution catalyst The University of Sydney, Sydney, Australia External Resource:
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| 1:00pm - 2:30pm | ECA - SIG-12: ECA - SIG-12 Crystallography of Functional Materials Location: 223-4 |
| 2:45pm - 5:10pm | MS-72: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Location: 223-4 Session Chair: Martin Dracinsky Session Chair: David Bryce Invited: Sharon Ashbrook (UK), Lyndon Emsley (Switzerland) |
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2:45pm - 2:50pm
ID: 1803 / MS-72: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1012 / MS-72: 2 All topics Invited lecture to session MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR crystallography, ceramics, cation disorder, DFT, ensemble modelling Investigating disorder in A2B2O7 ceramics for waste encapsulation using NMR crystallography University of St Andrews, St Andrews, United Kingdom External Resource:
3:20pm - 3:50pm
ID: 1171 / MS-72: 3 Methods and instruments Invited lecture to session MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: solid-state NMR, amorphous molecular solids Structure determination of amorphous molecular solids by NMR crystallography EPFL, Lausanne, Switzerland External Resource:
3:50pm - 4:05pm
ID: 760 / MS-72: 4 All topics Oral/poster MS: Complex structures of minerals and inorganic materials, New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: IUCr2021, NMR crystallography, solid-state NMR, dynamics, oxyfluorides Anionic (dis)order and fluoride dynamics in complex transition metal oxyfluorides from NMR crystallography Northwestern University, Evanston, United States of America External Resource:
4:05pm - 4:20pm
ID: 1105 / MS-72: 5 Methods and instruments Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: solid-state NMR, microED NMR crystallography with microED 1RIKEN-JEOL Collaboration Center; 2JEOL RESONANCE Inc. External Resource:
4:20pm - 4:35pm
ID: 1035 / MS-72: 6 All topics Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR-Assisted Crystallography NMR-Assisted Crystallography: Imaging Active Site Chemistry with Protons University of California - Riverside, Riverside, California, United States of America External Resource:
4:35pm - 4:50pm
ID: 1038 / MS-72: 7 Methods and instruments Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR Crystallography, SSNMR. XRD, DFT NMR assisted structure determination of coordination polymers 1Department of Chemistry, Iowa State University, Ames, IA 50010 USA; 2Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011 USA; 3US DOE Ames Laboratory, Ames, Iowa, 50011, USA External Resource:
4:50pm - 5:05pm
ID: 1071 / MS-72: 8 Methods and instruments Oral/poster MS: New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR crystallography A Strategy for Determining the Atomic-Resolution Structure of Micro-/Nanocrystalline Composite Solids Institute of Macromolecular Chemistry CAS, Prague, Czech Republic External Resource:
5:05pm - 5:20pm
ID: 1148 / MS-72: 9 All topics Oral/poster MS: Crystal structure prediction, New methods and strategies in NMR crystallography - in Honour of Francis Taulelle Keywords: NMR crystallography, crystal structure prediction, solid-state NMR, quantum chemical computation, DFT A new NMR crystallographic protocol based on quadrupolar nuclei 1Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL, 32306; 2National High Magnetic Field Laboratory, Tallahassee, FL, 32310; 3Department of Chemistry and Biochemistry, University of Windsor, Windsor, ON, Canada N9B3P4 External Resource:
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| Date: Friday, 20/Aug/2021 | |
| 10:20am - 12:45pm | MS-77(71b): Disordered materials: spectroscopic and scattering techniques II Location: 223-4 Session Chair: Simon Billinge Session Chair: Angela Trapananti Invited: Lars G. M. Pettersson (Sweden), Maxwell Terban (Germany) |
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10:20am - 10:25am
ID: 1808 / MS-77(71b): 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 1343 / MS-77(71b): 2 All topics Invited lecture to session MS: Disordered materials: spectroscopic and scattering techniques Keywords: Reverse Monte Carlo, Spectroscopy, Diffraction SpecSwap-RMC: A Generalized RMC Approach to Structure, Combining Scattering and Spectroscopic Data Stockholm University, Stockholm, Sweden External Resource:
10:55am - 11:25am
ID: 1304 / MS-77(71b): 3 All topics Oral/poster MS: Structure solution and poorly crystalline materials, Disordered materials: spectroscopic and scattering techniques Keywords: covalent organic frameworks (COFs), total scattering, pair distribution function (PDF) Developing more precise structural descriptions of layered covalent organic frameworks using total scattering data 1Max Planck Institute for Solid State Research, Stuttgart, Germany; 2Department of Chemistry, Ludwig- Maximilians-Universität (LMU), Munich, Germany; 3Exzellenzcluster E-conversion, Garching, Germany and Center for NanoScience, Munich, Germany External Resource:
11:25am - 11:45am
ID: 954 / MS-77(71b): 4 Materials and minerals Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: Total scattering, Pair distribution function analysis, disorder, nano-crystalization, battery electrode materials Order-disorder transitions in battery electrodes studied by operando X-ray scattering University of Southern Denmark, Odense M, Denmark External Resource:
11:45am - 12:05pm
ID: 1164 / MS-77(71b): 5 Methods and instruments Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: Catalyst, Pair distribution function, X-ray absorption spectroscopy Insight into the structure of SiO2-supported Ni-Ga nanoparticles for catalytic application via X-ray absorption spectroscopy and total scattering ETH Zurich, Zurich, Switzerland External Resource:
12:05pm - 12:25pm
ID: 844 / MS-77(71b): 6 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials, Disordered materials: spectroscopic and scattering techniques Keywords: Single-Crystal Diffuse scattering; 3D-delta-PDF; short-range order; Hidden phases; Thermoelectrics Tuneable Local Structure in Thermoelectric Crystals University of Oxford, Oxford, United Kingdom External Resource:
12:25pm - 12:45pm
ID: 814 / MS-77(71b): 7 Materials and minerals Oral/poster MS: Disordered materials: spectroscopic and scattering techniques Keywords: oxide-glass structure; total scattering; Pair Distribution Function; EXAFS Structure of complex aluminosilicate oxide-glasses: the role of zinc intermediate element. 1University of Milan, Milano, Italy; 2ESRF The European Synchrotron, Grenoble, France; 3ISIS Pulsed Neutron and Muon Source, Didcot, UK; 4ALBA Synchrotron, Barcelona, Spain; 5University of Torino, Torino, Italy External Resource:
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| 2:45pm - 5:10pm | MS-82: Handling of big data in crystallography Location: 223-4 Session Chair: Wladek Minor Session Chair: Brinda Vallat |
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2:45pm - 2:50pm
ID: 1813 / MS-82: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1386 / MS-82: 2 Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography Keywords: protein crystallography, X-ray diffraction, reproducibility, big data IRRMC (https:// proteindiffraction.org): Impact on quality of structures in PDB UNIVERSITY OF VIRGINIA, Charlottesville, United States of America External Resource:
3:20pm - 3:50pm
ID: 660 / MS-82: 3 Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography, High troughput vs. careful planning: How to get the best data? Posters only: Theory, computation, modeling, data, standards (if it does not fit to any specific topics), General (if it does not fit to any specific topics nor areas) Keywords: FAIR, MX data, Gold Standard, Archiving A Gold Standard for the archiving of macromolecular diffraction data 1Ronin Institute for Independent Scholarship, c/o NSLS II, Brookhaven National Laboratory, Upton, NY, USA; 2DECTRIS Ltd., Täfernweg 1,5405 Baden-Dättwil, CH; 3Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA; 4Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK External Resource:
3:50pm - 4:15pm
ID: 1315 / MS-82: 4 All topics Oral/poster MS: Fragment screening - 1 project, 100 datasets, Handling of big data in crystallography, Data-driven discovery in crystallography Special sessions: Online crystallography: Tools, apps and web services Keywords: Auto-Rickshaw, Multiple dataset, AR, SAD, MRSAD Data evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotron Australian Synchrotron, ANSTO, Clayton, Australia External Resource:
4:15pm - 4:40pm
ID: 1582 / MS-82: 5 All topics Invited lecture to session Keywords: Covid-19, Advanced Information Systems, Structure validation Rapid response to biomedical challenges and threats 1University of Virginia, Charlottesville, United States of America; 2A. Mickiewicz University, Poznan, Poland; 3National Cancer Institute, United States of America; 4University of Warsaw, Warsaw, Poland; 5Poznan University of Technology, Poznan, Poland; 6k.-k Hofkristallamt, United States of America; 7Polish Academy of Sciences, Poland External Resource:
4:40pm - 5:05pm
ID: 1044 / MS-82: 6 Theory, computation, modelling, data, standards Oral/poster MS: Handling of big data in crystallography Keywords: x-ray scattering, data transfer, computation Development of an on-the-fly data processing with information-lossless compression for CITIUS detectors at SPring-8 1RIKEN SPring-8 Center, Hyogo, Japan; 2Japan Synchrotron Radiation Research Institute, Hyogo, Japan External Resource:
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| Date: Saturday, 21/Aug/2021 | |
| 10:20am - 12:45pm | MS-95: Advanced methods for analysis of XAFS and crystallographic data Location: 223-4 Session Chair: Marco Giorgetti Session Chair: Paula Macarena Abdala Invited: Paola D'angelo (Italy), Rocco Caliandro (Italy) |
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10:20am - 10:25am
ID: 1825 / MS-95: 1 Introduction Oral/poster Introduction to session 10:25am - 10:55am
ID: 946 / MS-95: 2 Methods and instruments Invited lecture to session MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: Multivariate analysis; Principal component analysis; Qualitative analysis, Quantitative analysis. Multivariate analysis of X-ray diffraction and XAFS data 1Institute of Crystallography, CNR, via Amendola 122/o, 70126, Italy; 2Dipartimento di Ingegneria Elettrica e dell'Informazione, Politecnico di Bari, via Orabona 4, Bari, 70125, Italy; 3Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, viale T. Michel 11, Alessandria, 15121, Italy External Resource:
10:55am - 11:25am
ID: 1648 / MS-95: 3 All topics Invited lecture to session MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: XAS, XANES, Data Analysis, Chemical Systems Advanced methods for the study of chemical systems by X-ray Absorption Spectroscopy University of Rome La Sapienza, Rome, Italy External Resource:
11:25am - 11:45am
ID: 614 / MS-95: 4 Theory, computation, modelling, data, standards Oral/poster MS: Crystal structure prediction, Advanced methods for analysis of XAFS and crystallographic data Keywords: XANES; pre-edge; radial distribution function; machine learning; radial basis functions; descriptors Analysis of XANES spectra for tektites using machine learning algorithms 1The Smart Materials Research Institute, Southern Federal University, 344090 Rostov-on-Don, Russia; 2Department of Chemistry, INSTM Reference Center and NIS and CrisDi Interdepartmental Centers, University of Torino, 10125 Torino, Italy External Resource:
11:45am - 12:05pm
ID: 1123 / MS-95: 5 Theory, computation, modelling, data, standards Oral/poster MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: CuMoO4; Thermochromism, EXAFS, XANES, Reverse Monte-Carlo simulations Treatment of disorder effects in X-ray absorption spectra by reverse Monte-Carlo simulations: CuMoO4 case Institute of Solid State Physics, University of Latvia, Riga, Latvia External Resource:
12:05pm - 12:25pm
ID: 427 / MS-95: 6 All topics Oral/poster MS: Spectroscopy applied to electrochemistry: operando studies, Advanced methods for analysis of XAFS and crystallographic data, Disordered materials: spectroscopic and scattering techniques, Catalysis: functionalized materials studied by XRD and XAFS Keywords: XAFS, XERT, high accuracy, organometallics, disorder Novel advanced methods in XAS – XERT and Hybrid Techniques University of Melbourne, Parkville, Australia External Resource:
ID: 185
/ MS-95: 7
Bursary application Oral/poster MS: Advanced methods for analysis of XAFS and crystallographic data Keywords: XANES, ML, Pd nanocatalyst, DFT Machine learning applied to operando XANES spectroscopy for Pd nanocatalysts 1The Smart Materials Research Institute of Southern Federal University; 2Federal State Budgetary Institution of Science "Federal Research Centre The Southern Scientific Centre of The Russian Academy of Sciences" Bibliography
1) Usoltsev O.A., Bugaev A.L., Guda A.A., Guda S.A., Soldatov A.V. "Absorption of hydrocarbons on palladium catalysts: From simple models towards machine learning analysis of X-ray absorption spectroscopy data"// Topics in Catalysis, in press, 2020 (DOI: 10.1007/s11244-020-01221-2) 2) Martini A., Guda S.A., Usoltsev O.A. et al. "PyFitit: the software for quantitative analysis of XANES spectra using machine-learning algorithms" // Computer Physics Communications, 23, pp. 107064, 2019 (DOI:10.1016/j.cpc.2019.107064) 3) Usoltsev O.A., Bugaev A.L., Skorynina A.A. et. al. Dynamics of the Atomic and Electronic Structure of Nanoparticles of Noble Metals during Catalytic Reactions // Mechanisms of Catalytic Reactions (MCR). Book of abstracts, p. 193, 2019 4) Usoltsev O.A., Bugaev A.A., Guda S.A., Guda A.A. Machine learning application to the operando XANES spectroscopy by the example of Pd nanocatalysts // Materials of 25 all-Russian scientific conference of students-physicists and young scientists (VNKSF-25), pp. 257-258, 2019 5) Usoltsev. O.A., Bugaev A.L., Skorynina A.A. The study of the atomic and electronic structure dynamics of noble metal nanoparticles during catalytic reactions // Design of polyfunctional structures: theory and synthesis. Book of abstracts, p. 50, 2019 6) Skorynina A.A., Tereshchenko A.A., Usoltsev O.A., et al. Time-dependent carbide phase formation in palladium nanoparticles // Radiation Physics and Chemistry, 122(22), pp. 12029-12037, 2018 (DOI:10.1016/j.radphyschem.2018.11.033) 7) Bugaev A.L., Usoltsev O.A., Guda A.A., et al. Palladium Carbide and Hydride Formation in the Bulk and at the Surface of Palladium Nanoparticles // The Journal of Physical Chemistry C, in press, 2018 (DOI:10.1021/acs.jpcc.7b11473) 8) Bugaev A.L., Usoltsev O.A., Lazzarini A., et al. Time-resolved operando studies of carbon supported Pd nanoparticles under hydrogenation reactions by X-ray diffraction and absorption // Faraday Discussions, 208, pp. 187-205, 2018 (DOI:10.1039/C7FD00211D) 9) Usoltsev O.A., Bugaev A.L., Skorynina A.A., et al. Determination of surface and bulk carbide of palladium nanoparticles using EXAFS and XANES methods // XXV International Conference of Students, Postgraduates and Young Scientists in Basic Sciences "Lomonosov-2018" Book of abstracts, 2018 External Resource:
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| 2:45pm - 5:10pm | MS-103: XAS and crystallography allied for geomaterials and environmental problems Location: 223-4 Session Chair: J. Fred Mosselmans Session Chair: Annalisa Martucci Invited: Giuseppe Cruciani (Italy), Georgia Cametti (Switzerland) |
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2:45pm - 2:50pm
ID: 1829 / MS-103: 1 Introduction Oral/poster Introduction to session 2:50pm - 3:20pm
ID: 1382 / MS-103: 2 Materials and minerals Invited lecture to session MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: hazardous elements, geomaterials, immobilization Immobilization and removal of hazardous elements by geomaterials: the harder and the softer solutions University of Ferrara, Ferrara, Italy External Resource:
3:20pm - 3:50pm
ID: 899 / MS-103: 3 Materials and minerals Invited lecture to session MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: zeolites; XAFS; XRD; Cd-LEV; Cd-ERI Combining X-ray diffraction, X-ray absorption spectroscopy, and molecular dynamics simulations to probe metals in zeolites: the case of intergrown Cd2+-LEV/ERI 1Bern Universität, Bern, Switzerland; 2The Rossendorf Beamline at the European Synchrotron Radiation Facility (ESRF), Avenue des Martyrs 71, 38043 Grenoble, France; 3Helmholtz Zentrum Dresden Rossendorf, Institute of Resource Ecology, Bautzner Landstrasse 400, 01328, Dresden, Germany; 4Paul Scherrer Institut, Forschungstrasse 111, 5232, Villingen PSI, Switzerland External Resource:
3:50pm - 4:10pm
ID: 917 / MS-103: 4 All topics Oral/poster MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: perfluoroalkyl substances, emerging contaminants, in situ-synchrotron X-ray diffraction, EA-IRMS, zeolites. Adsorption and degradation mechanisms of perfluoroalkyl substances (PFAS) on Ag-exchanged FAU-type zeolite studied by in situ synchrotron X-ray diffraction and thermal analysis/isotope ratio mass spectrometry. 1Department of Physics and Earth Sciences, University of Ferrara, Via Saragat 1, I-44121, Ferrara, Italy.; 2Elettra-Sincrotrone Trieste S.C.p.A., Materials Characterisation By X-ray diffraction (MCX) Beamline, Strada Statale 14 - km 163,5 in AREA Science Park, Basovizza, Trieste, Italy. External Resource:
4:10pm - 4:30pm
ID: 1261 / MS-103: 5 All topics Oral/poster MS: XAS and crystallography allied for geomaterials and environmental problems Keywords: asbestos, micro-diffraction, synchrotron Revealing the lifelong bio-persistent crystal structure of an asbestos fibre 1aEuropean Synchrotron Radiation Facility, 71, Avenue Des Martyrs, Grenoble, 38040, France; 2bDepartment of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Modena, 41121, Italy; 3cDepartment of Sciences and Methods for Engineering, University of Modena and Reggio Emilia, Via Amendola, 2, Reggio Emilia, 42122, Italy; 4Pathology Unit, Azienda Unità Sanitaria Locale - IRCCS, Reggio Emilia, Italy; 5Istituto di Cristallografia, CNR, Via Amendola, 122/o, Bari, 70126, Italy External Resource:
4:30pm - 4:50pm
ID: 783 / MS-103: 6 Materials and minerals Oral/poster MS: Complex structures of minerals and inorganic materials, XAS and crystallography allied for geomaterials and environmental problems, Disordered materials: spectroscopic and scattering techniques Keywords: X-ray absorption, X-ray diffraction, temperature, in-situ, aluminogermanate nanotubes Mechanisms of structural reordering during thermal transformation of aluminogermanate imogolite nanotubes 1Laboratoire de Physique des Solides, CNRS, université Paris-Saclay, Orsay, France; 2Synchrotron SOLEIL, Saint-Aubin, France External Resource:
4:50pm - 5:10pm
ID: 1221 / MS-103: 7 Materials and minerals Oral/poster MS: X-ray spectrometry and X-ray diffraction in art and archaeology, XAS and crystallography allied for geomaterials and environmental problems Posters only: Materials and minerals (if it does not fit to any specific topics) Keywords: Naica, Cueva de los Cristales, SEM-EDS, μ-XRF and μ-XANES, heterogeneous nucleation Evolution of the wall-crystal interface as witness of the heterogeneous nucleation and growth of Naica’s giant crystals 1Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico; 2Universidad Autónoma de Chihuahua, Chihuahua, Mexico; 3Universidad La Salle Chihuahua, Chihuahua, Mexico; 4Elettra Sincrotrone-Trieste, Basovizza, Italy; 5CONACYT-Universidad nacional Autónoma de México, Hermosillo, Mexico; 6Instituto de Ciencia de Materiales de Madrid, Madrid, Spain External Resource:
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