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Unlocking the potential of millions of pieces of materials data

Posted on: 06 Sep 2016

Unlocking the potential of millions of pieces of materials data

CECAM workshop and plugfest brings multi-scale modelling experts together to share resources for developing materials of the future

While a tech giant tries to design and choose materials to make their latest smartphone slimmer and more efficient, at that very moment, a research scientist in a laboratory in the same city is writing a paper on the atomic-level properties of a new semi-conductor that could solve their problem. How do you connect people who are working on the same materials from completely different angles?

Running from 5-7 September, the CECAM Workshop and Plugfest in University College Dublin, entitled 'Multi-Scale Simulation: From Materials Through to Industrial Usage', brings together academic and industry leaders from the multi-scale materials modelling world. Locally organised by Tyndall National Institute's Professor Eoin O'Reilly, the workshop will link different communities involved in materials sciences so that they can share resources scattered across various locations, disciplines and industries, helping to create next-generation materials.

 “Lots of calculation and simulation methods are very good at describing what happens to materials on a nano-scale,” says Professor Eoin O'Reilly, Head of the Theory Modelling and Design Centre at Tyndall National Institute. “There are academics working at the atomic level who have produced detailed knowledge on the properties of materials, and there are millions of pieces of data available. The challenge is that you then have continuum models, where you ignore the atoms and treat a device as a lump of material, but there might be parts of it where the nano-scale really matters. Then you need access to that data.”

“If you want to simulate how materials work with a computer programme, how do you link the codes that describe what's happening at different levels? That's the essence of multi-scale simulation, and at the moment, the feed-through from academia to industry isn't great. This workshop aims to link the two communities in order to get results.”

The workshop features many international speakers on multi-scale simulation from the US and Europe. James Warren from the National Insitute of Standards and Technology will discuss a US-based 'materials genome' initative – like the human genome project, it aims to describe the properties of all known materials from first principles. Claudia Draxl from Humboldt University, Berlin, will describe her work on the NoMaD (Novel Materials Discovery) project, which has collected over 3 million open-source pieces of materials data, available for anyone to use.

 There are also plenty of speakers from the industry side: Peter Deglmann from BASF SE, for instance, will describe the challenges of modelling the properties of foam materials from an atomic, to a median, to a large scale. The second day of the workshop features a 'Plugfest' where people can share what they have developed, from descriptions of basic material properties to higher level codes, and make them available to each other to experiment with.

Five of the Plugfest participants will be from multi-scale modelling projects funded under the EU's FP-7 programme: DEEPEN, SimPhoNY, MoDeNa, MMP, and NanonSIM. Tyndall's DEEPEN project, led by Prof. O'Reilly, will be demonstrating their use of software developed with partners Synopsys and Tiberlab to simulate the properties of electronic and optical devices at an atomic scale. Tyndall is experienced in working with industry partners in the world of multi-scale simulation, including Bosch and OSRAM, who use simulation across different scales to develop more efficient LEDs.

 “The main challenge addressed by the workshop is how we bring together all of these different approaches to establish common standards, best practices, and the most useful structures for academic and industrial applications, whether you're designing a car, making LEDs or producing a new type of foam,” says Prof. O'Reilly.

 “You could have four different people working on the same problem in different places, and they might all come up with approaches that are incompatible with each other. There are databases with millions of pieces of materials information out there, and people are generating data that they can't use. If we bring these communities together, it can drive the future development of new, more efficient, more powerful materials.”

The workshop is running from 5-7 September in University College Dublin, and is sponsored by CECAM (Centre Européen de Calcul Atomique et Moléculaire of Lausanne, Switzerland). It is jointly organised by Eoin O'Reilly (Tyndall National Institute at University College Cork, Ireland), Joan Adler (Technion Haifa, Israel), Heinz A. Preisig (Norwegian University of Science and Technology, Chemical Engineering Department, Norway), Shahriar Amini (SINTEF Materials and Chemistry, Flow Technology Department, Norway). Further information is available here