Elhuyar Fundazioa

CIC nanoGUNE launches Simune, an atomic-scale simulations service for companies

CIC nanoGUNE launches a new service called Simune with the aim of supporting a large variety of companies and institutions in their R+D processes. This service will perform computer simulations in order to study the behavior of matter at the atomic scale. In this way, Simune will help to solve specific technological problems with a lower investment.

The simulations offered by the new service, launched by nanoGUNE together with external scientists, could be useful for many sectors. At first, Simune will be specially targeted to companies working with energy and electronics. Ester Sola, Simulations Services Manager, explains how they will perform "nanometric-scale theoretical simulations of solids, liquids and nanostructures based on the principles of quantum physics and using supercomputers". "This type of calculations allow us to predict how a specific component will evolve over very long time spans, or to analyze the properties of materials before creating them physically in order to evaluate their suitability", Sola says. Thereby it is possible, for instance, to advance the evolution of nuclear waste for a longer period of time, to evaluate new mechanisms to reduce CO2 in the atmosphere, or to measure the efficiency of a new material before its production.

Researchers from nanoGUNE will resolve the different problems faced by the companies in their R+D actions. Emilio Artacho – leader of the Theory group which supplies the service - hopes that "the sum of their expertise, along with nanoGUNE's equipment, will provide useful solutions to increase companies competitiveness.

Theory before practice

Emilio Artacho states that "in order to develop future applications based on nanotechnology, it is vital to complement experiments with theoretical simulations of the systems of interest at a nanometric scale". The incredible advance of calculation algorithms, along with the increasing processing power of computational clusters, enables the steady increase of the size and complexity of the systems that can be simulated, allowing scientist to make more and more accurate predictions on how to design a new material, or how nanosystems behave at molecular scale.

The theoretical description and modeling of new nanodevices and the diversity of phenomena occurring at the nanoscale require sophisticated calculation techniques and theoretical approaches commonly used in Condensed Matter Physics and Computational Chemistry. These methods can be, however, extremely useful in a large variety of fields (Physics, Chemistry, Materials Science, Biophysics, Optics, Engineering, Environmental Science, and so on): very diverse disciplines that converge in nanotechnology. "The multidisciplinary approach is fundamental when talking about nanoscience, and it is one of the basis of nanoGUNE's research strategy", Artacho asserts.