ICME 2016

Second International Workshop on Software Solutions for Integrated Computational Materials Engineering

The second edition of the International Workshop on Software Solutions for Integrated Computational Materials Engineering (ICME 2016) will take place on 12-15 April 2016 in Barcelona, Spain. The first edition of this workshop was held in Rolduc (The Netherlands) on 24-27 June 2014.Â

The objectives of ICME 2016 are to discuss necessary steps and outline a concept to create a global and open standard for information exchange between different models/tools in ICME, to generate a comprehensive, structured inventory of solutions, to convene and to network software providers/developers â€" both commercial and academic - being interested to provide their solutions to the growing ICME community, to create awareness about existing models and solutions - along all the process steps and accross all the scales - for the computational modelling of multiphysics and multiscale problems, to identify options and needs for coupling of individual codes, and to identify needs for model functionalities up-stream the process chains on the basis of requirements by models downstream the value chain.Â

The workshop is promoted by the Integrated Computational Materials Engineering expert group (ICMEg) and supported by the European Commission under grant No. NMP3-CA-2013--606711.

Plenary speakers

• Susumu Yamamoto - Inst. for Solid State Phys. - Univ. of Tokyo (Japan)
  "Probing carriers and molecules on oxide surfaces by X-ray"
• Emmanuelle Schmitt - Polytechnique (France)
  "Structural and functional studies of the translation initiation factor e/alF2"
• Serena DeBeer - Max Planck Institute (Germany)
  "X-ray spectroscopic studies of Biological Dinitrogen Reduction"

Topics

• Biology / Health
• Chemistry and Physico-chemistry â€" in situ reactivity â€" Soft matter
• Electronic and magnetic property of matter â€" Surfaces and Interfaces
• Diluted Matter
• Matter & material properties: Structure, Organisation Characterisation, Elaboration
• Cultural heritage, archaeology, environment, geosciences

• Temporal resolution and dynamics
• Spatial resolution
• Multi beamline Measurements

A satellite workshop will be held on Tuesday 19th and Wednesday 20th of January, 2016 at SOLEIL:

HI-SPEARÂ (HIgh resolution SPEctroscopies for Applied Research)

Various spectroscopic techniques such as infrared spectroscopy, X-ray photoelectron spectroscopy, XAFS (NEXAFS / XANES), X-ray magnetic circular dichroism and inelastic X-ray Scattering will all be presented and discussed during the meeting. Potentials for further developments in these fields will be greatly welcomed. Ample opportunities for discussion will be available during coffee and lunch breaks and also at the poster session.

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Robert F. Stewart school on electron density and related properties

High resolution X-ray diffraction and polarized neutron diffraction are the most relevant methods for respectively modeling charge density and magnetic moment (spin) distributions. Combining both experimental methods in a joint refinement leads to a precise spin resolved electron distributions in magnetic materials.

The aim of this School is to teach all participants the basic knowledge about paired and unpaired electron density distributions using neutron and X-ray diffraction methods and to practice existing refinement software.

This school is dedicated to electron density and its analysis with the emphasis on the combination of complementary experimental methods to enrich the electron density models leading to more complete description of the electronic behavior of crystalline solids.

The school will end with a round table about application of topological analysis and electrostatic properties of a charge distribution in chemistry, biochemistry and physics. Also we will discuss the role of the spin density in material science and how to combine experimental and theoretical methods for a better electron density modeling.

Target Audience: The audience will be typically early career scientists e.g. assistant professors, post-doctoral research fellows, and graduate students of crystallography, medicinal chemistry, solid state and materials science, biochemistry, theoretical, quantum and computational chemistry.

The number of participants is limited to 50.

The bursaries application can be made for ECA and AFC

Symposium Subjects:

• Nanoparticles/Nanomaterials in Environmental Sciences
• Nanoparticles/Nanomaterials in Medicine
• Nanoparticles/Nanomaterials in Biology
• Nanoparticles/Nanomaterials in Chemistry
• Toxicology of Nanoparticles/Nanomaterials
• Nanoparticles/Nanomaterials in Innovation
• Computational Studies in Nanoparticles/Nanomaterials
• Nanoparticles/Nanomaterials for Energy Storage

AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference

This workshop is aimed at introducing neutron total scattering users to the Reverse Monte Carlo refinement method, demonstrating their use in understanding complex functional materials, and reviewing recent developments and future directions in the technique. Half of the workshop will be focused on providing hands-on training with RMCProfile software, with the balance focused on providing a technical foundation and highlighting exemplary work in the community. The final day of the workshop will interface participants with a panel of experts focused on defining challenges and future directions.

The Science of Autonomic, Adaptive and Self-Sustaining Systems

Sessions:

Electrochemistry at the Nanoscale

Electrodeposition and Electrocatalysis

Batteries and Molecular Electronics

Bioelectrochemical Sensors

International School on Fundamental Crystallography
Fifth MaThCryst school in Latin America
Workshop on nanocrystallography

Havana, Cuba, 30 October - 5 November 2016

Change of date

The Commission on Mathematical and Theoretical Crystallography is strongly committed to promote education in all the fundamental aspects of crystallography that nowadays are overlooked in common University courses.This mission is accomplished through a series of meetings in a wide range of regions. In fall 2016we organize a school in Havana, where the series started in 2007, followed by schools in Montevideo, in Uberlândia and in La Plata.

ISFC5: October 30 - November 4

Optional pre-school day: Sunday, October 30

Lecturers: Arbelio Penton Madrigal, Ernesto Estevez Rams, Leopoldo Suescun

• Introduction to matrix algebra with exercises
• Fourier transforms and convolutions

Monday, October 31, to Friday, November 4

SECTION I: INTRODUCTION AND BASIC CONCEPTS

Lecturers: Massimo Nespolo, Mois I. Aroyo

• Affine spaces vs. vector spaces
• Mappings: affine and Euclidean; isometries
• Sets; homomorphisms, isomorphisms, automorphisms
• Symmetry operations as special case of isometries
• Introduction to group theory: abstract groups, subgroups, cosets

SECTION II: CRYSTALLOGRAPHY IN DIRECT SPACE

Lecturers: Massimo Nespolo, Mois I. Aroyo

• Periodic structure of the crystalline matter
• Crystal lattice vs. crystal pattern and crystal structure
• Crystallographic calculations in direct space
• Symmetry directions in a lattice
• Unit cells: primitive cells, multiple cells, conventional cells in 2D and 3D
• Crystal families
• Symmetry groups and types of symmetry in direct space
  • morphological symmetry
  • symmetry of physical properties
  • symmetry of lattices
  • symmetry of the unit cell content
  • symmetry of crystallographic patterns
  • Hermann-Mauguin symbols for point groups
  • Lattice systems
  • Crystal systems
• Stereographic projection and the morphology of crystals
• Types of crystallographic point groups through the stereographic projection
• Symmetry operations with a glide component
• Space groups and types of space groups
• Exercises on the space group diagrams from Volume A of the International Tables for Crystallography
• Online tools for crystallography

Lecturers: Ernesto Estevez Rams, Leopoldo Suescun

• Fourier transforms and convolutions
• Crystallographic calculations in reciprocal space
• Diffraction symmetry: Laue classes, Friedel's law, resonant scattering
• Integral, zonal and serial reflection conditions and their use to determine the space-group type

SECTION IV: CRYSTALLOGRAPHY ONLINE

Lecturers: Mois I. Aroyo, Massimo Nespolo

• Introduction to the Bilbao Crystallographic Server
• Space Groups Retrieval Tools
• Group - Subgroup Relations of Space Groups
• Structure utilities and computer tools: different structure descriptions and structural relationships
• Tools for the study of structural phase transitions on the Bilbao Crystallographic Server

Workshop on nanocrystallography: November 5

Lecturers: Ernesto Estevez Rams, Ramundo Lora Serrano, Arbelio Penton Madrigal

• Definition of nanocrystals
• The truncated crystal model
• Diffraction effect in nanocrystals
• Surface relaxion in nanocrystals
• Total scattering methods in nanocrystallography
• Diffraction characterization of nanocrystals.

Posters exhibition

Monday, October 31 to Saturday, November 5

Venue

ISFC5 and workshop will be held at the Universidad des la Habana. Detailed information will follow.

Language

The official language of the school is English but the presence of Spanish speaking tutors familiarized in advance with the lectures will provid assistance to those needing it by translation or answering questions on the topic.

International Program Committee

• Prof. Mois Ilia Aroyo, Universidad del País Vasco, Bilbao, Spain, Chair
• Prof. Massimo Nespolo, Université de Lorraine, France
• Prof. Ernesto Estévez Rams, Universidad de la Habana, Cuba (1^st and 5^th ISFC, 2007, 2016)
• Prof. Leopoldo Suescun, Universidad de la República, Uruguay (2^nd ISCF, 2010)
• Prof. Raimundo Lora Serrano, Universidade Federal de Uberlandia, Brazil (3^rd ISCF, 2012)
• Prof. Gustavo A. Echeverría, Universidad Nacional de La Plata, Argentina (4^th ISFC, 2014)

Local Organizing Committee

• Prof. Ernesto Estévez (Chair)
• Dr. Arbelio Penton Madrigal
• Dr. Beatriz Concepcion Rosabal

Contact:

For inquiries about the scientific program, please contact [email protected]. For all inquiries about the organisation, please contact:
Prof. Ernesto Estévez Rams
Universidad de la Habana, Cuba
[email protected].

Topics:

Nanostructured Materials

Nanostructure classes

Nano-materials for Advanced Electronics

Nanocharacterization

Applications

International School and Conference on Biological Materials Science

Topics will encompass the formation mechanisms as well as the characterization of complex-shaped and hierarchically structured multifunctional materials present in living nature. Based on this, a further key topic will be the consideration of these architectures as archetypes for the generation of novel functional materials with an expanded property spectrum. We invite you to submit your contributions with regard to materials synthesis and design inspired by biological principles and structures. The conference will address Bio-inspired materials based on organic and/or inorganic phases including their mechanical, optical, electronic and magnetic properties as well as actuated systems. Further discussions will be dedicated to materials, which display their function in contact with biological systems, e.g. tissues. Moreover, theoretical modelling of the formation, structure and properties of biological and bio-inspired materials will play a main role.

Winter School of the Priority Program 1569 (SPP 1569) supported by the German Science Foundation (DFG). In addition to this satellite meeting also contributions of the SPP 1569 are included into the poster sessions of the conference.

The key objective of the SPP 1569 is to explore the principles of gene-regulated biomineralization for the production of multifunctional inorganic materials. The scientific aim is the application of biomolecules for the in vitro generation of inorganic functional materials as well as the biomineralization of these materials by living organisms in vivo. By using this route, materials with an enhanced property spectrum, which is not available via conventional processing techniques, shall be gained at ambient conditions by molecular architecture. The main objective is to generate materials with improved properties and novel property combinations by the conjunction of inorganic and organic components. Contact Juliane Kränzl [email protected]

Preliminary List of Topics

The latest advances in methodology and applications of charge densities:

• advances in data analysis
• understanding dynamics of atoms and structures
• progress in using large scale facilities
• charge densities in crystal engineering
• charge densities in materials science
• charge densities and electron diffraction
• charge densities in life sciences
• charge densities at extreme conditions
• charge densities beyond single crystal approach
• physical applications of charge densities
• charge densities of inorganic materials and minerals
• compute or/and measure?
• charge densities towards classical structural analysis
• methods beyond charge densities

Elle s’adresse à toute la communauté des scientifiques des organismes de recherche et des grands domaines de l’industrie qui utilisent les spectroscopies d’électrons.

Plenary session

Transport and Mass Storage in Macro- and Nanosized Solids

Symposia & program

• Materials
• Semiconductors
• Biomaterials
• Energy
• Nanomaterials

Workshops & Tutorials

Sustainable knowledge and preservation of Cultural Heritage for future generations

Advanced materials and technologies for renewable energies - AMREN-2 (5 - 6 May 2016)

Function-assembly of nano-materials towards electronics, energy and biological applications (one day symposium)