1.2 Novel functional nanomaterials based on design and modelling

Functional nanomaterials play a key role in modern technologies improving their cost effectiveness and efficiency as well as expanding industrial applicability. However, the development of novel functional nanomaterials must progress from a laboratory-driven ad hoc discovery process to a more systematic engineering approach based on the use of advanced fabrication and characterization tools along with modelling and simulation. The aim of this topic is to pursue research and development (R&D) activities between European and Russian research institutions to promote a strong operative interaction, based on KET – Key enabling technologies (incl., nanotechnologies, ICT, advanced materials, biotechnology, advanced manufacturing and processing) and on the use of micro- and nanofabrication infrastructures, large scale research facilities (e.g., synchrotrons, nuclear reactors, neutron sources, free electron lasers) and high performance computing.

Simulation and modelling became an efficient tool for designing robust and high performance functionalized nanomaterials. Diverse methods, including quantum-chemical calculations, QSAR/QSPR (Quantitative Structure Activity/Property Relationships) or QNAR as a QSAR option for nanomaterials, data mining, the use of artificial neural networks and genetic approaches, accompanied by high-throughput experimental library tests should be used for elaboration of predictive algorithms aimed at development of the new generations of functionalized nanomaterials. The development of nanomaterials by design should be also complemented by rigid nanotoxicity and nanoecotoxicity metrology tests aimed at directing the progress in production of nanomaterials toward human friendly and environment friendly products.



  • Dr Andreas Kahle

    • Senior Scientific Officer
      DLR Project Management Agency
      European and International Cooperation
    • Heinrich-Konen-Str. 1
    • D-53227 Bonn Germany
    • Telephone: +49 228 3821 1829
    • Fax: +49 228 3821 1400
    • Email Address: Andreas.Kahle@dlr.de
  • Nina Schüle

    • Senior Administrative Officer
      DLR Project Management Agency
      European and International Cooperation
    • Heinrich-Konen-Str. 1
    • 53227 Bonn | Germany
    • Telephone: +49 228 3821 1889
    • Fax: +49 228 3821 1444
    • Email Address: Nina.Schuele@dlr.de