SIMBIOMA

Peter Nielaba

Physics DepartmentUniversity of Konstanz

Germany

CECAM

Scientific programme:

SIMBIOMA

„ 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

SIMBIOMA

Contributing Member Organizations:

Austria: FWFBelgium: FNRS, FWOCroatia: Croatian Academy of Sciences and ArtsCyprus: RPFDenmark: FTPFinland: Academy of FinlandFrance: CEAGermany: MPGIreland: IRCSETThe Netherlands: NWOPortugal: FCTSlovak Republic: Slovak Research and Development AgencySpain: CSIC, MECSweden: VetenskapsradetSwitzerland: Swiss NSFThe United Kingdom: EPSRC

CECAM

Scientific programme:

SIMBIOMA

„ 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.

„Nano“

Physics:

Chemistry:

Biology

:

In a Europe of the size of a water droplethumans have the size of a nano-meter

1 nano-meter = 1/1 000 000 000 m

Length- and Time- Scales:

CECAM

Some of the emerging areas of collaboration between simulationand experiment: - Local dynamics of polymers in melts- Polymer crystallization- Biomolecules- Materials Science- Atomic wires- Clusters- Colloidal systems, liquid crystals and molecular motors- Microfluidics

In the next years we plan to initiate and strengthencollaborations particular in the area of soft condensed matter,interfaces and nano-structured materials.

Scientific programme:

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

SIMBIOMA

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)

SIMBIOMA

Activities (2006-2009):

Science Meetings (workshops, conferences, schools, tutorials): 2006 : 6 2007 : 13 2008 : 13 2009 : 21„SIMBIOMA 2008“: main conference in Konstanz, 2.4.-5.4.2008

Grants (short visits and exchange grants): 15

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

SIMBIOMA

Computational Statistical Physics of Condensed Matter:• Numerically exact treatment of complex systems• Test of analytical approximations• Predictions for experiments

MagnetismQuantum phenomenaMany body systems• Nano devices• Materials for the future

• Structural changes by external fields

SIMBIOMA

Single Atom Contacts:

Electronic properties of Nano-materials can differ muchfrom those of macroscopic systems(example: conductance-quantization (E. Scheer et al., Nature 394, 154 (1998))

SIMBIOMA

Single Atom Contacts:

Electronic properties of Nano-materials can differ muchfrom those of macroscopic systems(example: conductance-quantization (AG Scheer)

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

Electrode distance (nm)

Con

duct

ance

(2e

2 /h)

SIMBIOMA

Single Atom Contacts:

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)

Electronic properties of Nano-materials can differ muchfrom those of macroscopic systems(example: conductance-quantization (E. Scheer et al., Nature 394, 154 (1998))

Au-wires: Phys. Rev. B72, 075435 (2005)Other elements: Phys. Rev. B74, 235106 (2006), Phys. Rev. B77, 104409 (2008)

SIMBIOMA

Organization:

experimental

values (E. Scheer)

:

SIMBIOMA

Scheduled Activities (2009-2011):

Science Meetings (workshops, conferences, schools, tutorials): 2009 : 25 2010 : 25 2011 : 13„SIMBIOMA 2011“: main conference

Grants (short visits and exchange grants): 20

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

SIMBIOMA

SIMBIOMA

Links to other international research / networks:

SIMBIOMA

SFB TR6„Colloids in External Fields“(positive evaluation 3.4.09)

„Psi-k“ (ESF) „SIMU“ (ESF) „MOLSIMU“ (COST)

ESF Forward Look:“From Computers to Scientific Excellence”

CECAM

Supercomputer Centers: Jülich,...

DFG: SFB 767„Nanosystems under External Control“

(launched 1.1.08)

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

SIMBIOMA

SIMBIOMA

Peter Nielaba

Physics DepartmentUniversity of Konstanz

Germany