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SIMBIOMA

SIMBIOMA. Peter Nielaba Physics Department University of Konstanz Germany. SIMBIOMA. CECAM. Scientific programme :. „ Molecular Simulations in Biosystems and Material Science “ programme of the European Science Foundation proposers: B. Smit and P. Nielaba duration: (2006-2011)

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SIMBIOMA

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  1. SIMBIOMA Peter Nielaba Physics Department University of Konstanz Germany

  2. SIMBIOMA CECAM Scientific programme: • „ Molecular Simulations in Biosystems and Material Science “ • programme of the European Science Foundation • proposers: B. Smit and P. Nielaba • duration: (2006-2011) • supporting countries: 16

  3. SIMBIOMA Contributing Member Organizations: Austria: FWF Belgium: FNRS, FWO Croatia: Croatian Academy of Sciences and Arts Cyprus: RPF Denmark: FTP Finland: Academy of Finland France: CEA Germany: MPG Ireland: IRCSET The Netherlands: NWO Portugal: FCT Slovak Republic: Slovak Research and Development Agency Spain: CSIC, MEC Sweden: Vetenskapsradet Switzerland: Swiss NSF The United Kingdom: EPSRC

  4. SIMBIOMA CECAM Scientific programme: • „ Molecular Simulations in Biosystems and Material Science “ • participants: about 200 European laboratories • (physics, chemistry, biology, computer science) • annual budget: ~200 kEUR • The aim of the programme is to initiate a concerted European effort to develop those computational tools that can be used to obtain a better molecular understanding of the emergence of mesoscopic structure and dynamics in biological systems and in man-made nano-structured materials.

  5. „Nano“ Physics: Biology: Chemistry:

  6. 1 nano-meter = 1/1 000 000 000 m In a Europe of the size of a water droplet humans have the size of a nano-meter

  7. Length- and Time- Scales:

  8. SIMBIOMA CECAM Scientific programme: In the next years we plan to initiate and strengthen collaborations particular in the area of soft condensed matter, interfaces and nano-structured materials. • Some of the emerging areas of collaboration between simulation • and experiment: • Local dynamics of polymers in melts • Polymer crystallization • Biomolecules • Materials Science • Atomic wires • Clusters • Colloidal systems, liquid crystals and molecular motors • Microfluidics

  9. SIMBIOMA CECAM Organization: • Workshops (~20-25 per year, 2-3 days) • Central “meeting places” • Tutorials (2-3 per year) • Support of schools (Amsterdam, London, Varenna, Como, Erice,…) • Support of international conferences (“SIMBIOMA 2008”, Konstanz) • Scientific missions: • short term (~ 5 days) and long term visitors (1-6 months, sabbatical stay) • Quality control by “steering committee”: • annual meetings, e-mail votes

  10. SIMBIOMA Steering Committee: Chair: Professor Peter Nielaba (Germany) Vice-Chair: Professor Wanda Andreoni (Switzerland) Members (by country): Professor Christoph Dellago (Austria) Professor Jean-Paul Ryckaert (Belgium) Professor Michel Waroquier (Belgium) Dr. Vlasta Mohacek-Grosev (Croatia) Professor Epameinondas Leontidis (Cyprus) Professor Ole G. Mouritsen (Denmark) Professor Ilpo Tapio Vattulainen (Finland) Dr. Manuel Athenes (France) Dr. Donal MacKernan (Ireland) Dr. Marjolein Dijkstra (Netherlands) Dr. Patricia Faisca (Portugal) Professor Jozef Ulicny (Slovak Republic) Professor Lennart Nilsson (Sweden) Dr. Mark Rodgers (United Kingdom) Guest Members: Dr. I. Economou (Greece) Professor H. Jonsson (Iceland) Professor G. Ciccotti (Italy) Professor B. Hafskjold (Norway) Professor B. Lesyng (Poland) Dr. D. Galli (Italy)

  11. SIMBIOMA Activities (2006-2009): Science Meetings (workshops, conferences, schools, tutorials): 2006 : 6 2007 : 13 2008 : 13 2009 : 21 „SIMBIOMA 2008“:mainconference in Konstanz, 2.4.-5.4.2008 Grants (short visits and exchange grants): 15

  12. SIMBIOMA Scientific Results (2006-2009): • Peer-reviewed publications (steering committee): • 27 publications in high impact factor journals • (Phys. Rev. Lett., Nature, Nature Materials, JACS) • 254 peer-reviewed publications in total • SIMBIOMA related publications (SIMBIOMA groups): • ~ 1000 peer-reviewed publications per year (estimated) • Reports on SIMBIOMA activities (science meetings, grants): • www.esf.org/simbioma • Scheduled: • SIMBIOMA book with selected invited review articles

  13. Numerically exact treatment of complex systems • Test of analytical approximations • Predictions for experiments • Nano devices SIMBIOMA Computational Statistical Physics of Condensed Matter: Many body systems Quantum phenomena Magnetism • Materials for the future • Structural changes by external fields

  14. SIMBIOMA Single Atom Contacts: Electronic properties of Nano-materials can differ much from those of macroscopic systems (example: conductance-quantization (E. Scheer et al., Nature 394, 154 (1998))

  15. SIMBIOMA Conductance (2e2/h) Single Atom Contacts: Electronic properties of Nano-materials can differ much from those of macroscopic systems (example: conductance-quantization (AG Scheer) Electrode distance (nm) Questions: 1) Formation process of single atom contacts ? 2) Current through these contacts ? ad 1): MD-simulation of a stretching process in a Au-wire (M. Dreher) (Au-wire, 300 atoms, oriented in (100) direction) ad 2): Computation of current in these configurations Method: tight binding, thermal average (cooperation with C. Cuevas, J. Heurich and E. Scheer) Quantization of the electrical conductance E.Scheer, physics department, University of Konstanz

  16. SIMBIOMA Single Atom Contacts: Electronic properties of Nano-materials can differ much from those of macroscopic systems (example: conductance-quantization (E. Scheer et al., Nature 394, 154 (1998)) Questions: 1) Formation process of single atom contacts ? 2) Current through these contacts ? ad 1): MD-simulation of a stretching process in a Au-wire (M. Dreher) (Au-wire, 300 atoms, oriented in (100) direction) ad 2): Computation of current in these configurations Method: tight binding, thermal average (cooperation with C. Cuevas, F. Pauly, J.Heurich, and E. Scheer) Au-wires: Phys. Rev. B72, 075435 (2005) Other elements: Phys. Rev. B74, 235106 (2006), Phys. Rev. B77, 104409 (2008)

  17. SIMBIOMA Organization: : experimental values (E. Scheer)

  18. SIMBIOMA Scheduled Activities (2009-2011): Science Meetings (workshops, conferences, schools, tutorials): 2009 : 25 2010 : 25 2011 : 13 „SIMBIOMA 2011“:mainconference Grants (short visits and exchange grants): 20

  19. SIMBIOMA CECAM European dimension: • Europe has a leading role in computational physics and chemistry • SIMBIOMA plays an important role in maintaining and further • developing computational physics (condensed matter, • statistical physics), chemistry and biology in Europe

  20. SIMBIOMA Links to other international research / networks: DFG: SFB 767 „Nanosystems under External Control“ (launched 1.1.08) CECAM SFB TR6 „Colloids in External Fields“ (positive evaluation 3.4.09) SIMBIOMA ESF Forward Look: “From Computers to Scientific Excellence” „Psi-k“ (ESF) „SIMU“ (ESF) „MOLSIMU“ (COST) Supercomputer Centers: Jülich,...

  21. SIMBIOMA CECAM Strategic goals: • Building of the European “Center of Excellence” of the simulation community • Scientific avantgarde in computational physics, chemistry and biology • Creation of a permanent “umbrella” for the simulation community • (Psi-k, SIMBIOMA,…), permanent support via ESF/COST and • the funding organizations in contributing countries • Political recognition of the simulation community (expert groups) • Creation of a broad basis for the development of rich and • dynamic human resources on world-top level • Support of training, knowledge transfer and excellence of research

  22. SIMBIOMA Peter Nielaba Physics Department University of Konstanz Germany

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