NANOSIM - Simulations of Nanostructured Systems

Director

Prof. Dr. Titus Beu
titus.beu@phys.ubbcluj.ro
+40 264 405 300, ext. 5183

Location

UBB Main Building, Rooms 229a and 229b,
1 Mihail Kogălniceanu

Members

  • Alexandra Farcas, PhD student,
  • Razvan Costinas, master student,
  • Alex-Adrian Farcas, master student,
  • Dragos Duse, bachelor student,
  • Andrada Elena Ailenei, bachelor student,
  • Razvan-Robert Roba, bachelor student,

Research topics

  • Transport through carbon nanotubes and ion channels.
  • Force fields, dynamical structuring, and functionalities of biopolymers.
  • Solvation/crystallization of calcites and CO2 sequestration.

Main equipments

  • Cluster of 17 HP Z600 workstations × 2 Intel Xeon X5570 2.93 GHz – 180 cores
  • Cluster of 4 HP xw6600 wokstations × 2 Intel Xeon X5450 3.00 GHz – 32 cores
  • Blade server with 5 blades × 2 Intel Xeon X5430 2.66 GHz – 40 cores
  • Blade server with 5 blades × 2 Intel Xeon X5410 2.33 GHz – 40 cores
  • Cluster of 5 PCs Intel Core 2 Quad 2.66 GHz – 20 cores

Recent and Current Research Projects

  • Calculations of structural and dynamic properties for clusters, nanostructures and nanodevices of technological and biological interest (CNCSIS 1310/2006, funded by the Romanian National Authority for Scientific Research).
  • Investigations of lattices of quantum dots and carbon nanostructures (PNCDI II 502/2007, funded by the Romanian National Authority for Scientific Research).
  • Modelling of carbon nanostructures and of their functionalized derivatives (PNCDI II 506/2007, funded by the Romanian National Authority for Scientific Research).
  • Computer simulation and theoretical study of amorphous thin films and carbon and selenium nanostructures, Bilateral Cooperation Project with the Budapest University of Technology and Economics (COOPBIL 44/2008, funded by the Romanian National Authority for Scientific Research).

Recent relevant papers

  1. T.A. Beu, A. Farcas,
    "Tight-binding normal mode analysis of suspended single-wall carbon nanotubes",
    EPL 113, 37004 (2016).
  2. L. Horvath, T.A. Beu, M. Manghi, J. Palmeri,
    "The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation",
    ‎J. Chem. Phys. 138, 154702 (2013).
  3. S. Hofinger, A. Acocella, S.C. Pop, T. Narumi, K. Yasuoka, T.A. Beu, F. Zerbetto,
    "GPU-Accelerated Computation of Electron Transfer",
    ‎J. Comput. Chem. 33, 2351 (2012).
  4. T.A. Beu,
    "Molecular dynamics simulations of ion transport through carbon nanotubes. II. Structural effects of the nanotube radius, solute concentration, and applied electric fields",
    J. Chem. Phys. 135, 044515 (2011).
  5. T.A. Beu,
    "Molecular dynamics simulations of ion transport through carbon nanotubes. III. Influence of the nanotube radius, solute concentration, and applied electric fields on the transport properties",
    J. Chem. Phys. 135, 044516 (2011).
  6. T.A. Beu, A. Jurjiu,
    "Radiation-induced fragmentation of fullerenes",
    Phys. Rev. B 83, 024103 (2011).
  7. T.A. Beu,
    "Simulation of the flow of aqueous solutions through carbon nanotubes",
    Comput. Phys. Commun., 182, 2009 (2011).
  8. T.A. Beu,
    "Molecular dynamics simulations of ion transport through carbon nanotubes I: Influence of geometry, ion specificity and many-body interactions",
    J. Chem. Phys. 132, 164513 (2010).
  9. T.A. Beu, L. Horvath, I. Ghişoiu,
    "Tight-binding molecular dynamics simulations of radiation-induced C60 fragmentation",
    Phys. Rev. B 79, 054112 (2009).
  10. L. Horvath, T.A. Beu,
    "Tight-binding molecular dynamics simulations of radiation-induced fragmentation of C60",
    Phys. Rev. B 77, 075102 (2008).
  11. T.A. Beu, J. Onoe,
    "First-principles calculations of the vibrational spectra of one-dimensional C60 polymers",
    Phys. Rev. B 74, 195426 1-6 (2006).
  12. T.A. Beu, J. Onoe, A. Hida,
    "First-principles calculations of the electronic structure of one-dimensional C60 polymers",
    Phys. Rev. B 72, 155416 (2005).
  13. T.A. Beu,
    "Fragmentation statistics of large H2O and NH3 clusters from molecular-dynamics simulations",
    Phys. Rev. A 67, 045201 (2003).

Partners

  • Tokyo Institute of Technology, Tokyo
  • Joseph Fourier University, Toulouse
  • Max-Planck-Institut für Dynamik und Selbstorganisation, Göttingen
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