5th Project Access Call – Publications

Find below the publications related to projects awarded in the PRACE Project Access 5th Call.


Data analyses of the CURIE High-redshift simulations,

Project leader: Gustavo Yepes, Universidad Autonoma de Madrid, ES
Research field: Astrophysics

Talks:

  • Workshop on Cosmological Simulations. Miraflores de la Sierra, Madrid May 2013

FERMI – FERMI shedding a new light on Fermi processes in filaments of the Cosmic Web, Franco Vazza, Radio Astronomy Institute, IT

Project leader: Franco Vazza, Radio Astronomy Institute, IT
Research field: Astrophysics

Publications:

  • Vazza, F., Gheller C., Bruggen M., submitted to MNRAS (20/10/2013)
  • Stubbe Manuel, Batchelor Thesis (Defended on 30/10/2013), University of Hamburg

Theses:

  • Manuel Oliver Stubbe, University of Hamburg

Talks:

  • Vazza F., HydroSim Meeting, Trieste (Italy), 10/01/2013
  • Gheller, C., Talk at Hamburg Observatory (Germany), 08/05/13
  • Vazza F., Exascale conference in Ascona (Switzerland), 12/09/2013
  • Vazza F., Cosmic Rays workshop at DESY, Hamburg (Germany), 18/09/2013
  • Vazza F., Meeting of the DFG unit 1254, Rugheim (Germany), 30/09/2013
  • Stubbe, M., Batchelor Thesis Defense, Hamburg (Germay), 30/10/13

INCOME4WINDFARMS ? Innovative Computational Methods for Wind Farms,

Project leader: Paolo Schito, Politecnico di Milano – Department of Mechanical Engineering, IT
Research field: Earth Sciences and Environment

Publications:

  • Schito P., Zasso A., Ponzini R., Invernizzi A., “LES modeling of Wind Turbines: influence of actuator line parameters”, EACWE2013, Cambridge – UK, July 2013
  • Schito P., Zasso A., Invernizzi A., Ponzini R., “An actuator line model for wind turbines”, CWE2014, Hamburg – Germany, June 2014
  • P. Schito, A. Zasso, “Actuator forces in CFD: RANS and LES modeling in OpenFOAM”, The Science of Making Torque from Wind, Copenhagen – Denmark, June 2014
  • P. Schito, A. Zasso, “A model for the interaction between a wind turbine blade and the incoming flow using CFD”, EWEA2014, Barcelona – Spain, March 2014

MDFluMem: MD Simulations of Large Membrane Systems from Membrane Protein Arrays to the Influenza Virus,

Project leader: Mark Sansom, University of Oxford, UK
Research field: Medicine and Life Sciences

Publications:

  • Goose, J.E., & Sansom, M.S.P. (2013) Reduced lateral mobility of lipids and proteins in crowded membranes. PLoS Comp. Biol. 9: e1003033
  • Dunton, T.A., Goose, J.E., Gavaghan, D.J., Sansom, M.S.P. & Osborne, J.M. (2013) The free energy landscape of dimerization of a membrane protein, NanC. PLoS Comp. Biol. (in press).
  • Chavent, Reddy, Goose, Dahl, Jobard, Sansom. (2014) Methodologies for the analysis of lipid diffusion in MD simulations of large membrane systems. Faraday Discussions 169 (manuscript submitted, Dec 2013)
  • Jefferys E, Sansom MSP, Fowler PW (2014) NRas slows the rate at which a model lipid bilayer phase separates. to appear in RSC Faraday Discussion 169 (manuscript submitted, Dec 2013)
  • Koldsø, H., Shorthouse, D., Hélie, J , & Sansom, M.S.P. (2013) Lipid clustering correlates with membrane curvature as revealed by molecular simulations of complex lipid bilayers. Nature Comms. (ms. to be submitted, Dec 2013).
  • Reddy et al. (2013) Nothing to sneeze at: building a full-scale computational model of the human influenza virion (ms. in preparation)

Theses:

  • Mr. Jean Hélie will submit his thesis in 2014.

Invited talks:

  • Dr. Tyler Reddy:Reddy, T. (upcoming 2014) Biophysical characterization of full-scale influenza and dengue virions. University of California, San Diego, USA (Invited Talk: courtesy of the National Biomedical Computation Resource)Reddy, T. (upcoming 2014) Biophysical characterization of full-scale influenza and dengue virions. University of Illinois at Urbana-Champaign, USAReddy, T. (2013) Biophysical characterization of full-scale influenza virions, dengue virions, and class III viral fusion proteins. Department of Biochemistry and Molecular Biology, Dalhousie University, Halifax, N.S., Canada. Reddy, T. (2013) Biophysical characterization of full-scale influenza virions, dengue virions, and class III viral fusion proteins. Li Ka Shing Institute of Virology Seminar, University of Alberta, Canada. Reddy, T. (2013) Biophysical characterization of full-scale influenza virions, dengue virions, and class III viral fusion proteins. Department of Molecular Biology and Biochemistry, Simon Fraser University, Burnaby, B.C., Canada. Reddy, T. (2013) Biophysical characterization of full-scale influenza virions, dengue virions, and class III viral fusion proteins. Department of Microbiology and Immunology, McGill University, Montreal, Quebec, Canada. Reddy, T. (2012) Tracking lipid surface area in the human influenza A virus. Mathematical Institute Workshop, Oxford, UK. Reddy, T. (2012) Conformational Dynamics of Influenza Virion with ScalaLife. ScalaLife F2F Meeting, Garching, Germany.

Talks:

  • Reddy, T., Parton, D.L., Baaden, M., Sansom, M.S.P. (2012) Protein-lipid interactions in a full-scale influenza A virion. Influenza Update Meeting, Oxford, U.K. (Oral presentation)
  • Reddy, T., Parton, D.L., Baaden, M., Sansom, M.S.P. (2012) Lipid domain dynamics in a full-scale influenza A virion. International Conference on Membrane Domains, Dijon, France. (Oral presentation)
  • Dr. Antrea Kalli:1) Joint Meeting of the British and German Biophysical Society: Function, Structure and Dynamics of Biomolecules, 21-23 March 2013, Hünfeld, Germany. Presentation. Multi-scale simulations suggest a mechanism for the talin-mediated integrin activation.2) Biophysical Society Annual Symposium. 2-6 February 2013. Philadelphia: USA. Poster. Computational studies of the integrin receptor in complex biologically relevant lipid bilayers.3) Biophysical Society Annual Symposium. 2-6 February 2013. Philadelphia: USA. Poster. Computational studies of talin-mediated integrin activation.4) Using molecular modeling to get inside in the ECM-integrin interactions. Lorentz Centre. Multiscale systems biology of cancer conference, Leiden, The Netherlands: 12-16 November 2012.5) Multiscale simulations of the interactions of membrane proteins and lipids. CECAM Workshop. Molecular simulations of membrane proteins: from biophysics to pharmacological applications, Lausanne, Switzerl
    and: 7-9 March 2012.6) Biophysical Society Annual Symposium. 25-29 February 2012. San Diego: USA. Poster. Multiscale simulations suggest a mechanism for the integrin inside-out activation.
  • Dr. Heidi Koldsø:Biophysical Society 58th Annual Meeting, Philadelphia, PA, USA, Feb 2013Benzon Symposium: Membrane Proteins: Structure, Function and Dynamics, Copenhagen, Denmark, Aug. 2012Inserm Workshop: Membrane domains: Translating compositional complexity into biological functions Bordeaux, France, Sep. 20122nd Annual CCP-BioSim Conference, Frontiers of Biomolecular Simulations, Nottingham, March 2013Signal Transduction by a cytokine receptor: multi-scale computational studies of the membrane associated gp130 receptor complex (Contributed)Center for Biomembranes in Nanomedicine, University of Copenhagen, Denmark, Aug 2013.Towards simulating NRas in a realistic plasma membrane (Invited)
  • Mr. Jean Helie:1) 11/2012, London, UK: selected speaker at the Young Modeller Forum organised by the Molecular Graphics and Modelling Society (“Coarse-grained molecular dynamics simulations of the interactions of two cell- penetrating peptides with complex membrane models”)2) 02/2013, Philadelphia, USA: poster presented at the 58th Biophysical Society Meeting3) 03/2013, Nottingham, UK: poster presented at the CCP-BioSim society meeting4) 05/2013, Ile d’Oleron, France: selected speaker at the 18th meeting of the Molecular Modelling and Graphics Group (“In silico characterisation of peptides/membranes interactions”)5) 02/ 2014, California, USA: selected speaker at the 58th Biophysical Society Meeting (“In silico studies of asymmetric membranes perturbations caused by dynamic aggregation of a cell-penetrating peptide”)
  • Prof. Mark Sansom:MSPS has given 12 talks in 2013 on research based in the area of this project in the YK, in the rest of Europe (France, Germany, Spain), and in Korea.

ENSING – Euler and Navier-Stokes SINGularities,

Project leader: Sergio Pirozzoli, Sapienza, University of Rome, IT
Research field: Maths & Computer Sciences

Publications:

  • P. Orlandi, S. Pirozzoli, M. Bernardini, G.F. Carnevale, “A minimal flow unit for the study of passive scalar evolution in turbulent flow”, November 2013.

Talks:

  • “Small-scale turbulence: Theory, Phenomenology and Applications”, International workshop in honour of Professor Robert (Bob) Antonia’s 70th birthday

Databases:


CHIRSIM-From single molecule to macromolecular chirality: probing the mechanism of the photoinduced chiral-to-achiral transition of a fluorene-based polymer film,

Project leader: Adriana Pietropaolo, Universita’ di Catanzaro, IT
Research field: Chemistry and Material Sciences

Publications:

  • Pietropaolo, A; Nakano, T. Molecular Mechanism of Polyacrylate Helix Sense Switching across Its Free Energy Landscape. J. Am. Chem. Soc.135, 15, 5509?5512, 2013.

Theses:

  • Yue Wang “Light creates helix”
  • Geng Li “Synthesis and conformation of p-stacked polymers”
  • Weixi Yang “Synthesis and conformation of p-stacked, helical polymers”
  • Prashant Gudeangadi “Synthesis of helical polymer ligands for chiral catalysis”

Talks:

  • Frontiers of Materials, Life and Particle Science explored by Ultra Slow Muon microscope. Matsue, 9-12 August 2013. “Molecular Mechanism of Polyacrylate Helix Sense Switching across Its Free Energy Landscape.” Dr. Adriana Pietropaolo.
  • International Symposium on Photochromism 2013. Berlin (Humboldt University), 23-26 September 2013. “Designing helical switches through enhanced sampling free energy simulations”. Dr. Adriana Pietropaolo.
  • 44th World Chemistry congress – IUPAC 2013. Instanbul, 11-16 August 2013.”Chirality Induction to Polymers Using Circularly Polarized Light”. Prof. Tamaki Nakano
  • Collaborative Conference on 3D&Materials Research 2013 2013-6-24-28 Jeju, Korea. “Synthesis and Structure of CPL-Emitting Chiral Polymers”. Prof. Tamaki Nakano
  • 12th Polymerrs for Advanced Technologies (PAT) conference. Berlin (Free University of Berlin) 29-9, 02-10 2013. “Synthesis and properties of circularly polarized light emitting polymers”. Prof. Tamaki Nakano

ENCORASOL – Engineering transition-metal multi-core centers in molecular catalysts for solar fuel production,

Project leader: Simone Piccinin, CNR-IOM Democritos and SISSA, IT
Research field: Chemistry and Material Sciences

Publications:

  • K. Kwapien, S. Piccinin and S. Fabris – “Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches Against Coupled Cluster Methods” J. Phys. Chem. Letters 4, 4223–4230 (2013)
  • C. Ma, S. Piccinin and S. Fabris – “Modeling the Interface Structure and Reaction Thermodynamics of Water-Oxidation Ru-Polyoxometalate Catalysts Anchored to Functionalized Graphene Electrodes” Phys. Chem. Chem. Phys. Accepted (2014)
  • C. Ma, S. Piccinin and S. Fabris – “Rigid- and polarizable-ion potentials for modeling Ru-polyoxometalate catalysts for water oxidation” – Submitted

Theses:

  • Changru Ma, Modeling Ru-based molecular catalysts for water oxidation

Evolution of the corona above an emerging active region,

Project leader: Hardi Peter, Max Planck Institute for Solar System Research, DE
Research field: Astrophysics

Publications:

  • Chen F., Peter H., Bingert S., Cheung M.C.M. (2013), submitted to A&A: available at http://www.mps.mpg.de/projects/coro…. “A model for the formation of the active region corona driven by magnetic flux emergence.”

Theses:

  • Feng Chen, PhD student in the International Max Planck Research School for Solar System Science at the University of Göttingen. PhD student since April 2012.

Talks:

  • Spectroscopic observations & modeling of field-aligned flows in the solar corona. Max Planck-Prince
    ton Center for Plasma Physics, Garching, 14.1.2013 – H. Peter
  • Structure and dynamics of the solar corona in 3D models and observations Seminar at Meudon Observatory, Paris, 27.2.2013 – H. Peter
  • A coupled model for the formation of an active region corona SDO 2013 science workshop, Cambridge, MD, USA, 07.03.2013 – F. Chen
  • Nanoflare heating in the solar corona – Parker was right. 2013 LWS/SDO Science Workshop, Cambridge MD, USA, 07.03.2013 – S. Bingert
  • Structure and evolution of an active region on the Sun PRACE Scientific Conference 2013, Leipzig, Germany, 16.6.2013 – H. Peter
  • A coupled model for the formation of an active region corona. Sixth coronal loops workshop, La Roche, Belgium, 27.06.2013 – F. Chen
  • Structure and dynamics of the corona: synthetic and real observations. Colloquium at Stanford University, USA, 11.10.2013 – H. Peter
  • Structure and dynamics of the corona: synthetic and real observations. Seminar at Lockheed Martin Solar & Astrophysics Lab, Palo Alto, USA, 15.10.2013 – H. Peter

Linear-scaling ab initio study of surface defects in metal oxide and carbon nanostructures,

Project leader: Ruben Pérez, Universidad Autónoma de Madrid, ES
Research field: Chemistry and Material Sciences

Publications:

  • Sublattice localized electronic states in atomically resolved graphene-Pt(111) edge-boundaries. P. Merino, L. Rodrigo, A. L. Pinardi, J. Méndez, M. F. López, P. Pou, R. Pérez, J. A. Martín-Gago – Submitted to Nanoletters (2013) (Impact Factor: 13.025)
  • Discrimination between the atomic species of the TiO2(101) anatase surface by means of simultaneous scanning tunneling and atomic force microscopy. O. Stetsovych, M. Todorovic, T. K. Shimizu, C. Moreno, R. Perez, and O. Custance – In preparation for Nature Materials (2014)
  • Interplay between strain and magnetism in the structure of single-atom vacancies in grapheme. L. Rodrigo, P. Pou and R. Perez – In preparation (2014)
  • Enhanced graphene stiffness in the low vacancy density regime. G. Vilhena, L. Rodrigo, P. Pou and R. Perez – In preparation (2014)

Theses:

  • Lucia Rodrigo and Diego Rodríguez-Hermoso have contributed to the study of vacancies on graphene and the AFM simulations on Cu oxide, respectively. Michael Ellner has collaborated on the AFM simulations on Gr/Pt. This work is part of their PhD thesis.

Talks:

  • “Simulated NC-AFM and STM characterisation of surface defects and molecular adsorbates on the (101) surface of TiO2 anatase”. Milica Todorovi?, Oleksandr Stetsovych, Cesar Moreno, Oscar Custance and Rubén Pérez – 16th International Conference on non-contact Atomic Force Microscopy, University of Maryland, College Park, Maryland (USA) (05-09/08/2013)
  • “Simulated NC-AFM and STM characterisation of surface defects and molecular adsorbates on the (101) surface of TiO2 anatase”. Milica Todorovi?, Oleksandr Stetsovych, Cesar Moreno, Oscar Custance and Rubén Pérez – 12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-12)/21th International colloquium on Scanning Probe Microscopy (ICSPM21), Tsukuba (Japón) (04-08/11/2013)

Invited talks:

  • Understanding the STM and AFM contrast in graphene, reducible oxides and biomolecules. R. Perez – Japan Institute of Advanced Science and Technology (JAIST), Kanazawa (Japón) (18/11/2013)

HOTSUN — High perfOrmance compuTing in Silicon nanostructrUres for third generatioN photovoltaics,

Project leader: Stefano Ossicini, Università degli Studi di Modena e Reggio Emilia, IT
Research field: Chemistry and Material Sciences

Publications:

  • I. Marri, M. Govoni and S. Ossicini, Contribution for the book ’’Nanotechnology and Photovoltaic Devices: Light Energy Harvesting with Group-IV Nanostructures’’ edited by Pan Stanford Publishing. Chapter title ’’Carrier Multiplication in Isolated and Interacting Si-NCs’’.
  • I. Marri, M. Govoni and S. Ossicini, ‘’Effects induced by NCs interplay on CM dynamics’’, submitted for publication in Nano Letters.
  • I. Marri, M. Govoni and S. Ossicini, ‘’Role played by wavefunctions delocalization on energy transfee processes’’, in preparation

Talks:

  • I. Marri, M. Govoni and S. Ossicini, CNR Nano-Workshop, Modena, 10-11 giugno 2013, Oral presentation.
  • I. Marri, M. Govoni and S. Ossicini, EMRS spring meeting, Strasbourg, 27-31 maggio 2013, Oral presentation.
  • I. Marri, M. Govoni and S. Ossicini, APS March Meeting, Baltimore, 18-22 marzo 2013, Oral presentation.

Invited talks:

  • S. Ossicini, CECAM Workshop “Theory, Simulation and Modelling of SiGe Nanostructures: from Nanoelectronics to Renewable Energy”, 3-6 June 2013, Organization and Invited Talk
  • S.Ossicini, M. Govoni and Ivan Marri, CNRS Workshop on recent development on photovoltaic: nanoparticles ad plasmonic – 3-5 april 2013, Cabourg, France
  • I. Marri, M. Govoni and S. Ossicini, CECAM Workshop “Calculation of Optical Properties of Nanostructures from First Principles” , Lausanne, 19-22 febbraio 2013

X-VAMPA: Cross validation and assessment of numerical methodologies for the modeling of primary atomization,

Project leader: Vincent Moureau, CORIA – CNRS UMR6614, FR
Research field: Engineering and Energy

Publications:

  • A. Berlemont, J.B. Blaisot, Z. Bouali, J. Cousin, P. Desjonqueres, M. Doring, C. Dumouchel, S. Idlahcen, N. Leboucher, K. Lounnaci, T. Ménard, C. Rozé, D. Sedarsky, G. Vaudor Numerical simulation of primary atomization: Interaction with experimental analysis Atomization and Sprays, DOI: 10.1615/AtomizSpr.2013007525.

Theses:

  • Vaudor Geoffroy, Atomisation assistée par un cisaillement de l’écoulement gazeux : développement et validation
  • Nicolas Odier, Numerical study of the interaction between the vortex dynamics and the phases interface dynamics in liquid jet surrounded by rapid gas stream

Talks:

  • WORKSHOP Virtual Assisted Atomization ANR VAA – Tests de méthodes numériques et résultats sur la nappe cisaillée 3D
  • Réunion de suivi du projet ANR MODEMI Programme ANR Modèles Numériques – Developments in ARCHER: phase separation, momentum transfers and AMR
  • Etude numérique d’une nappe liquide entourée par un courant rapide : interactions avec les structures tourbillonnaires, Meeting ANR VAA (Virtual Assitsted Atomisation), dec. 2013.
  • Analysis of large amount of numerical data, V. Moureau, G. Lartigue, L. Guédot, N. Maheu and P. Domingo, VKI
    training course, nov. 2013

LSS-BULB – Large Scale Simulations of the olfactory BULB,

Project leader: Michele Migliore, National Research Council, IT
Research field: Medicine and Life Sciences

Publications:

  • Migliore M, Cavarretta F, Hines ML, Shepherd GM.” Functional neurology of a brain system: a 3D olfactory bulb model to process natural odorants”,Funct Neurol. 28:241-243 (2013).
  • Yu Y, McTavish TS, Hines ML, Shepherd GM, Valenti C, Migliore M.” Sparse distributed representation of odors in a large-scale olfactory bulb circuit.PLoS Comput Biol. 9:e1003014 (2013)

STAF-Simulation of Turbulent and very Anisothermal Flow,

Project leader: Benoit Mathieu, CEA, FR
Research field: Engineering and Energy

Publications:

  • F. Aulery, A. Toutant, F. Bataille, Y. Zhou, “Turbulent kinetic energy transfer in a anisothermal channel flow”, Physical letter A, submitted.
  • A. Toutant, F. Bataille, “Turbulence statistics in a fully developed channel flow submitted to a high temperature gradient”, International Journal of Thermal Sciences, 74, 0, 104-118, December 2013.
  • M. Sanchez, F. Aulery, A. Toutant, F. Bataille, “Large eddy simulation of thermal boundary layer spatial development in a turbulent channel flow”, Journal of Fluids Engineering in press.
  • F. Aulery, A. Toutant, F. Bataille, Y. Zhou, “Analysis of turbulent kinetic energy in channel flow with high thermal gradient”, 21th French-Polish Seminar of Mechanics, Perpignan June 13 2013.
  • A. Aulery, F. Toutant, F. Bataille, “Analyse spectrale de l’équation de l’énergie cinétique turbulente en écoulement pariétal fortement anisotherme”, Congres Société française de thermique, Gerardmer, juin 2013

Theses:

  • Frédéric Aulery : « Analyse du couplage entre turbulence et gradient de température dans les écoulements pariétaux par simulations numériques fines »

Talks:

  • Frédéric Aulery, “Analyse de l’effet d’un fort gradient thermique sur la turbulence des écoulements de récepteurs solaires ” Journée junior fédération solaire, Dourdan, 2-3 december 2013
  • F. Aulery, A. Toutant, F. Bataille, Y. Zhou, “Analysis of turbulent kinetic energy in channel flow with high thermal gradient”, 21th French-Polish Seminar of Mechanics, Perpignan, June 13 2013

SPRUCE – Seasonal Prediction with a high ResolUtion Climate modEl,

Project leader: Eric Maisonnave, CERFACS, FR
Research field: Earth Sciences and Environment

Publications:

  • Déqué, M., J.P. Piedelievre and E. Maisonnave. “Sensitivity of CNRM-CM5 seasonal predictability to horizontal resolution”. SPECS Technical Note number 1, 12 pp, Barcelona (2013)
  • Maisonnave, E: “PoCO, Post-processing coupled with OASIS”,SUC au CERFACS, URA CERFACS/CNRS No1875, France, Technical Report, TR/CMGC/13/70 (2013)
  • Maisonnave, E., Slavnic, V. “Resilience in an ocean model”, SUC au CERFACS, URA CERFACS/CNRS No1875, France, Technical Report, TR/CMGC/13/110 (2013)

Talks:

  • “Using OASIS3-MCT to output ARPEGE diagnostics”, Workshop – Scalable IO in climate models, 10/2013, Max Planck Institute, Hamburg, Germany

LSAIL- Large Scale Acceleration of Ions by Lasers,

Project leader: Andrea Macchi, Istituto Nazionale di Ottica, Consiglio Nazionale delle Ricerche (CNR/INO), IT
Research field: Fundamental Physics

Publications:

  • Macchi A, Sgattoni A, Sinigardi S, Borghesi M, Passoni M, “Advanced strategies for ion acceleration using high power lasers”,Plasma Physics and Controlled Fusion 55(12), 124020 (2013)
  • Ceccotti T, Floquet V, Sgattoni A et al, “Evidence of resonant surface wave excitation in the relativistic regime through measurements of proton acceleration from grating targets”, Physical Review Letters 111(18), 185001 (2013)
  • Sgattoni A et al, “Laser plasma proton acceleration experiments using foamcovered and grating targets”, Proc. SPIE 8779, 87790L (May 7, 2013)
  • Passoni M, Zani A, Sgattoni A, Dellasega D, Macchi A, Prencipe I, Floquet V, Martin P, Liseikyna T V, Ceccotti T, “Energetic ions at moderate laser intensities using foam based multi-layered targets”, submitted for publication
  • Passoni M, Perego C, Sgattoni A, Batani D, “Advances in target normal sheath acceleration theory”, Phys. Plasmas 20(06), 060701 (2013)
  • Sgattoni A, Tamburini M, Liseykina T V, Singh Nindrayog A, Pegoraro F, Macchi A, “Simulation studies of radiation pressure-driven light sail and shock acceleration”, Proc. SPIE 8779, 87790H (May 7, 2013)
  • Sinigardi S, Turchetti G, Rossi F, Londrillo P, Giove D, De Martinis C, Bolton P R, “High quality proton beams from hybrid integrated laser-driven ion acceleration systems”, Nuclear Instruments & Methods in Physics Research A (2013), online version, in press, http://dx.doi.org/10.1016/j.nima.20…

Theses:

  • Stefano Sinigardi, “Laser driven proton acceleration and beam shaping”, University of Bologna, final thesis to be submitted by January 15, 2014.

Talks:

  • A. Sgattoni, 15/04/2013: “Simulation studies of radiation pressure-driven light sail and shock acceleration”, contributed talk, SPIE- Optics + Optoelectronics 2013, Prague, Czech Republic, 15 – 18 April 2013.
  • A. Sgattoni, 16/04/2013: “Laser plasma proton acceleration experiments using foam-covered and grating targets”, contributed talk, SPIE- Optics + Optoelectronics 2013, Prague, Czech Republic, 15 – 18 April 2013
  • A. Sgattoni, 05/07/2013, “Enhanced laser coupling and proton acceleration in grating targets by surface wave excitation in the relativistic regime”, contributed talk, 40th European Physical Society Conference on Plasma Physics), Espoo, Finland, July 1-5, 2013

Invited talks:

  • A. Macchi, 04/07/2013: “Advanced strategies for ion acceleration using high power lasers’’, 40th European Physical Society Conference on Plasma Physics), Espoo, Finland, July 1-5, 2013
  • A. Macchi, 16/07/2013: “Ion acceleration in the “extreme light” regime’’, 22nd International Laser Physics Workshop (LPHYS’13) Symposium: Extreme Light Technologies, Science, and Applications, Pr
    ague, Czech Republic, July 15-18, 2013.
  • M. Passoni. 29/07/2013: “Laser-driven ion acceleration III: TNSA, RPA, others – theoretical approaches & Future perspectives”, International school “Atoms and plasmas in super intense laser fields”, Erice, 21-31 July 2013
  • A. Macchi, 12/09/2013: “Superintense Laser-Plasma Interactions: Relativistic Condensed Matter Physics’’, FisMat 2013 – Italian National Conference on Condensed Matter Physics, Milano, 09-13/09/2013

Frontiers of strong interactions,

Project leader: Maria Paola Lombardo, Istituto Nazionale di Fisica Nucleare, IT
Research field: Fundamental Physics

Publications:

  • A.Deuzeman, M.P.Lombardo, K.Miura, T.Nunes da Silva and E.Pallante, “Phases of many flavors QCD: Lattice results,’’ PoS ConfinementX (2012) 274
  • K.Miura and M.P.Lombardo, “Lattice Monte-Carlo study of pre-conformal dynamics in strongly flavoured QCD in the light of the chiral phase transition at finite temperature,’’ Nuclear Physics B 871 (2013) , pp. 52A.
  • A.Deuzeman, M.P.Lombardo, T.Nunes Da Silva and E.Pallante, “The bulk transition of QCD with twelve flavors and the role of improvement,’’ Phys. Lett. B 720 (2013) 358

Theses:

  • Tiago Nunes da Silva is currently working on his PhD thesis in Groningen under the supervision of Elisabetta Pallante

Invited talks:

  • We have given invited talks at several topical conferences, as well as contributed talks to the yearly Lattice conferences.

Faraday – Numerical study of droplet wave interactions in the extended Faraday experiment,

Project leader: Damir Juric, LIMSI-CNRS, FR
Research field: Engineering and Energy

Publications:

  • Refereed Conference Article : S. Shin, J. Chergui, D. Juric, A. Farhaoui, L. Kahouadji, L.S. Tuckerman and N. Périnet, ’Parallel Direct Numerical Simulation of Three-Dimensional Two-Phase Flows,’ 8th International Conference on Multiphase Flows, ICMF 2013, Jeju, Korea, May 26-31, 2013.

Patents:

  • We have taken initial steps with the CNRS to submit a patent on the art and techniques used in BLUE.

Theses:

  • Asma FARHAOUI, Simulation des ondes de Faraday sous forme de motifs pentagonaux. Master’s Thesis, Univ. Paris Sud, 2012.
  • Bingrui XU, Simulation and scaling of two-phase viscous microfluidic flows, Ph.D. Thesis, Univ. Paris Sud, In progress.
  • Ali Higo EBO ADOU, Etude numérique d’oscillations, d’ondes et de gouttes rebondissantes dans l’expérience de Faraday, Ph.D. Thesis, Univ. Pierre et Marie Curie, Paris 6, In progress.

Invited talks:

  • Invited keynote address, S. Shin, J. Chergui and D. Juric, ’High Performance Computing in Two-Phase Flows using BLUE,’ 2nd International Conference on Numerical Methods in Multiphase Flows (ICNMMF-II), to be held in Darmstadt, Germany, June 30-July 2 (2014).
  • N. Périnet, D. Juric and L.S. Tuckerman, ‘Alternating hexagonal and stripied patterns in Faraday surface waves,’ 9th European Fluid Mechanics Conference, Rome 9-13 September (2012).

Talks:

  • S. Shin, J. Chergui, D. Juric, A. Farhaoui, L. Kahouadji, L.S. Tuckerman and N. Périnet, ’Parallel Direct Numerical Simulation of Three-Dimensional Two-Phase Flows,’ 8th International Conference on Multiphase Flows, ICMF 2013, Jeju, Korea, May 26-31, 2013.
  • L. Kahouadji, D. Juric, J. Chergui, S. Shin and L. S. Tuckerman, ‘Ondes de Faraday dans un fluide vibré en rotation,’ la 15e Rencontre du Non-Linéaire, Paris, 14-16 mars (2012).

Plasmonic ligand-stabilized gold nanoclusters,

Project leader: Hannu Häkkinen, University of Jyväskylä, FI
Research field: Chemistry and Material Sciences

Publications:

  • H. Yang, Y. Wang, J. Lei, L. Shi, X, Wu, V. Mäkinen, S. Lin, Z. Tang, J. He, H. Häkkinen, L. Zheng and N. Zheng, “Ligand-stabilized Au13Cux (x=2,4,8) bimetallic nanoclusters: Ligand-engineering to control the exposure of metal sites”, J. Am. Chem. Soc. 135, 9568 (2013).
  • H.Yang, Y. Wang, H. Huang, L. Gell, L. Lehtovaara, S. Malola, H. Häkkinen and N. Zheng, “All-thiol-stabilized Ag44 and Au12Ag32 nanoparticles with single-crystal structures”, Nature Communications 4, 2422 (2013).
  • S. Malola, L. Lehtovaara, J. Enkovaara, H. Häkkinen, “Birth of the localized surface plasmon resonance in monolayer-protected gold nanoclusters”, ACS Nano 7, 10263 (2013).

Theses:

  • Mr. Ville Mäkinen, University of Jyväskylä – PhD Thesis “Modeling the atomic and electronic structure of nanoparticle-ligand interfaces “, defended in March 2013.

Talks:

  • Hannu Häkkinen: “Superatoms and viruses”, International Symposium on Monolayer Protected Clusters (ISMPC13), July 31 – August 3, 2013, Pingree Park, CO, USA
  • Hannu Häkkinen: “Superatoms and viruses”, ECAMP11, June 24 – 28, 2013, Arhus, Denmark
  • Hannu Häkkinen: “Silver, gold and viruses”, workshop on “Stabilized noble metal nanoparticles”, June 12-14, 2013, Helsinki, Finland
  • Hannu Häkkinen: “Gold, silver and viruses”, 5th International conference on clusters, April 21-25, 2013, Jekyll Island, GA, USA
  • Hannu Häkkinen: “The gold-sulfur interface at the nanoscale” , International symposium on clusters and nanoscale materials (SOCNAM), March 4-7, 2013, Jaipur, India
  • Jussi Enkovaara: “Massively Parallel Electronic Stracture Calculations with Real-Space Grids”, Computational Materials Science Initiative international symposium, October 21-22, 2013, Tokyo, Japan
  • Lauri Lehtovaara: “Au40(SR)24 cluster as a chiral superatom dimer”, GPAW user and developer meeting, May 21-23, 2013, Technical University of Denmark, Copenhagen, Denmark
  • Lauri Lehtovaara, “Au40(SR)24 cluster as a chiral superatom dimer”, workshop on “Stabilized noble metal nanoparticles”, June 12-14, 2013, Helsinki, Finland.

QMC_MEP – Reaction pathways by Quantum Monte Carlo: from benchmarks to biochemistry,

Project leader: Leonardo Guidoni, Sapienza- Univ. Roma & Università degli Studi de L’Aquila, IT
Research field: Chemistry and Material Sciences

Publications:

  • A. Zen
    , Y. Luo, S. Sorella, and L. Guidoni, Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule. J. Chem. Theory Comput., 9, 4332–4350. (2013)
  • A. Zen, Y. Luo, S. Sorella, and L. Guidoni, The Jastrow Antisymmetrized Geminal Power ansatz: static and dynamical correlation in diradical molecules by Quantum Monte Carlo. J. Chem. Theory . omput., under review (2014)
  • A.Zen, E. Coccia, M. Olivucci and L. Guidoni, The ground state cis-trans isomerization of the minimal ptotonated Schiff base model revised at the Quantum Monte Carlo level. To be submitted to J. Chem. Theory and Comput. (2014)
  • E. Coccia and L. Guidoni, Minimum Energy Path algoritm with Quantum Monte Carlo, To be submitted to J. Comput. Chemistry (2014)

Theses:

  • Matteo Barborini, PhD student. Thesis “Geometries and energetics of correlated molecules by Quantum Monte Carlo”

Invited talks:

  • Leonardo Guidoni – Mar 2013 – Pisa, Italy – Invited seminar at the Chemistry department of the University of Pisa: “Quantum Monte Carlo as emerging tool to access electronic and geometrical properties of correlated biomolecules”

Talks:

  • Emanuele Coccia – Feb 2013, Padova, Italy – Protein field effect on the dark state of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics
  • Emanuele Coccia – 17 giugno 2013, Leipzig, Germany – Accurate quantum chemistry calculations for chromophores in photoactive proteins
  • Emanuele Coccia – 4 settembre 2013, Sopron, Hungary – Accurate quantum chemistry calculations for chromophores in photoactive proteins

Large scale molecular dynamics simulations of nucleation,

Project leader: Jürg Diemand, University of Zürich, CH
Research field: Chemistry and Material Sciences

Publications:

  • Diemand, J., Angélil, R., Tanaka, K. K., Tanaka, H., “Large Scale MD Simulations of Nucleation”, AIP Conf. Proc. 1527, 19 (2013)
  • Angélil, R., Diemand, J., Tanaka, K. K., Tanaka, H., “The physics of nucleated droplets in large-scale MD Lennard-Jones simulations”, AIP Conf. Proc. 1527, 23 (2013)
  • Diemand, J., Angélil, R., Tanaka, K. K., Tanaka, H., “Large Scale Molecular Dynamics Simulations of Homogeneous Nucleation”, J. Chem. Phys. 139, 074309 (2013)
  • Angélil, R., Diemand, J., Tanaka, K. K., Tanaka, H., “Properties of Liquid Clusters in Large-scale MD Nucleation Simulations”, J. Chem. Phys. in press (2014)
  • Tanaka, K. K, Diemand, J., Angélil, R., Tanaka, H., ” Free energy of cluster formation and a new scaling relation for the nucleation rate”, submitted to Phys. Rev. Letters

Talks:

  • Dr. Kyoko K. Tanaka presented our project in the following talks:”Large scale molecular dynamics simulations of nucleation with LAMMPS”, The 26th annual meeting of the molecular simulation society of Japan, 11/26-28/2012, Fukuoka, Japan”Large scale molecular dynamics simulations of nucleation from vapor”, The 30th grain formation workshop, 11/28-30/2012, CPS center Kobe Univ. Japan”Large scale MD simulations of nucleation from vapor”, Japan Geoscience Union Meeting, 5/19-24/2013, Makuhari Messe, Japan”A new scaling relation for nucleation rates”, 3rd International Conference on Molecular Simulation, 11/18-20/2013, Kobe, Japan
  • Dr. Raymond Angelil presented our project in the following talks:”The physics of nucleated droplets in large-scale MD Lennard-Jones simulations”, 19th International Conference on Nucleation and Atmospheric Aerosols, 6/23- 28/2013, Fort Collins CO, USA”Large scale molecular dynamics Lennard-Jones simulations of vapour-to-liquid nucleation”, Thermodynamics 2013, 9/3-6/2013, Manchester, UK”Large scale molecular dynamics simulations of nucelation”, Third Conference on Particle-Based Methods (PARTICLES 2013), 9/18-20/2013, Stuttgart, DE
  • Prof. Dr. Jürg Diemand presented our project in the following talks:”Large Scale MD Simulations of Nucleation”, 19th International Conference on Nucleation and Atmospheric Aerosols, 6/23-28/2013, Fort Collins CO, USA”Scaling of MD simulations with LAMMPS”, SuperMUC Extreme Scaling Workshop, 7/9-11/2013, München, DE”Large scale molecular dynamics simulations of vapor-to-liquid nucleation”, 3rd International Conference on Molecular Simulation, 11/18-20/2013, Kobe, Japan”Billion particle simulations of dark matter halos and phase transitions”, AICS/CPS joint seminar, 11/18/2013, Kobe, Japan

COMP-ETO,

Project leader: Marco De Vivo, Italian Institute of Technology, IT
Research field: Medicine and Life Sciences

Publications:

  • G. Palermo, M. Stenta, A. Cavalli, M. Dal Peraro, M. De Vivo* “Molecular simulations highlight the role of metals in catalysis and inhibition of type II topoisomerase” – J. Chem. Theory Comput., (Letter) 2013, 9 (2), pp 857–862 – Cover Article for February 2013, Vol. 9 Num. 2

Theses:

  • Giulia Palermo – Thesis: “The Fatty Acid Amide Hydrolase (FAAH) mechanism of action and inhibition clarified via Classical and Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) simulations” – Supervisor: Marco De Vivo

Talks:

  • 7 – 11 April 2013 New Orleans, LA, 245th ACS National – “Dynamics of catalytic metals during DNA cleavage in type II topoisomerase”
  • 2013, January Technical University of Munich (DE), Department of Chemistry – “Unraveling Enzymatic Function and Mechanisms of Inhibition of Pharmaceutically Relevant Targets”

MetaHMGB1 – Binding of the HMGB1 protein to platinated DNA: a metadynamics study,

Project leader: Paolo Carloni, German Research School for Simulation Sciences GmbH, DE
Research field: Medicine and Life Sciences

Talks:

  • Chao Zhang : “Proton transport at hydrophobic interfaces: insights from first-principle simulations”, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, P.R. China, 02/08/2013.
  • Paolo Carloni :Molecular Simulations of Membrane Proteins workshop, Switzerland, 03/2013. HPC for Life Science” Brussels, Belgium, 05/2013.Cecam/Psi-k Research Conference: Multi-Scale Modeling from First Principles, Platja D’Ajo, Barcelona, Spain, 09/2013.BDEBATE-BSC-IRB “Towards In Silico Humans” Barcelona, Spain, 09/2013.Barcelona Biomed Conference on “Frontiers in dynamics simulations of biological molecules” Barcelona, Spain, 11/2013.

PROMEMB – Why is proton migration so fast at the lipid membrane interface? An ab initio molecular dynamics study,

Project leader: Paolo Carloni, German Research School for Simulation Sciences GmbH, DE< br />Research field: Medicine and Life Sciences

theses:

  • Preliminary results were shown by Trung Hai NGUYEN in his defense of his PhD thesis. The title of the thesis was “Action of the anticancer drug cisplatin investigated by molecular simulation”. The thesis was defended on 08.02.2013 at RWTH Aachen University

Talks:

  • Paolo CarloniFebruary: Car-Parrinello Special Symposium at the King and Prince Resort on historic St. Simons Island, Georgia, USA.May: XXXII National Meeting on Condensed Matter, Sao Paolo, Brazil.August: The first International Workshop on Theoretical and Computational Physics (IWTCP-1): Condensed Matter, Softer Matter and Material Physics, Danang, Vietnam.September: XCIX Congresso Nazionale di Fisica, Trieste, ItalyBDEBATE-BSC-IRB “Towards In Silico Humans” Barcelona, SpainNovember: Barcelona Biomed Conference on “Frontiers in dynamics simulations of biological molecules” (4-6 November, 2013)December: Talk at the University of Catania

Simulations of Turbulent, Active and Rotating Stars and of their Environment (STARS-E),

Project leader: Allan Sacha Brun, CEA-Saclay, FR
Research field: Astrophysics

Publications:

  • Alvan, Brun, Mathis 2013, “3-D nonlinear excitation and propagation of solar internal gravity waves”, A&A submitted
  • Brun et al. 2013, “The Solar-Stellar connection”, Space Science Review, in press
  • Brun et al. 2013, “Recent advances in Global Solar Magnetism and its Variability”, Space Science Review, in press
  • Brun et al. 2013, “On gravity waves in the Sun”, JPhCS, 440, 012043
  • Matt, Brun, DoCao 2013, “The role of the Rossby number in setting solarlike stars differential rotation”, A&A submitted
  • Strugarek et al. 2013a, “Magnetic energy cascade in spherical geometry. I the stellar convection dynamo case”, ApJ, 764, 189
  • Strugarek et al. 2013b, “Modeling magnetized star-planet interactions: boundary conditions effects”, IAU Symp 300, CUP, in press
  • Strugarek et al. 2013c, “Close-in planets and stellar wind magnetic torques”, submitted to ApJ
  • Reville 2013, “Star-planet magnetic interactions”, Master Thesis, ENSTA
  • DoCao 2013, “Convection and Magnetism of solar-like G & K stars”, PhD Thesis, University of Paris VII

theses:

  • O. DoCao: Convection and magnetism in solar-like stars (defense 31st of May 2013)
  • L. Alvan: Internal wave excitation and propagation in stars (2nd yr

Talks:

  • Prof. A.S. Brun in Space Climate 5 (Oulu, Finland), IAU Symposium 302 (Biarritz, France), Differential Rotaion in Stars (Nordita, Sweden), French Astronomy week (Montpellier, France) Postdoc S. Matt: Toupies workshop (Toulouse, France), Exeter Astro Dept (UK)
  • Post Doc A. Strugarek in IAU 300 (Paris, France) and Canadian Astronomy week a PhD has been defended by O. DoCao (Univ Paris 7, France) in late May 2013
  • L. Alvan gave talks at SF2A 2013, a fluid dynamic conference in Paris in Sept 2013, and showed a poster at les Houches in March 2013

JNFLAC – Jet-noise reduction by fluidic active control,

Project leader: Jean-François Boussuge, CERFACS, FR
Research field: Engineering and Energy

Publications:

  • Daviller G., Puigt G., and Boussuge J.-F. Rapport de synthèse projet REBECCA : Réduction du bruit de jet. Contract report CR/CFD/13/36, CERFACS Toulouse, June 2013.
  • Daviller G., Puigt G., Boussuge J.-F., and Delville J. Rapport commun Pprime CERFACS de synthèse au projet REBECCA. Contract report CR/CFD/13/38, Pprime et CERFACS, Juin 2013

Talks:

  • N. Gourdain et al., “High-Performance Computing and CFD: the state-of-the-art technology for jet engine simulations”. CEAS 2013 Air and Space Conference “Innovative Europe”, September 16th, 2013, Linköping, Sweden.
  • G. Daviller et al., “Jet noise reduction using microjets : Status, conclusion and future trends”, REBECCA Final Meeting, June,28th, 2013 SNECMA Villaroche

Heavy ion phenomenology form lattice simulations,

Project leader: Szabolcs Borsanyi, Bergische Universität Wuppertal, DE
Research field: Fundamental Physics

Publications:

  • Freeze-out parameters: lattice meets experiment. – By S. Borsanyi, Z. Fodor, S.D. Katz, S. Krieg, C. Ratti, K.K. Szabo. [arXiv:1305.5161 [hep-lat]]. Phys.Rev.Lett. 111 (2013) 062005. DOI: 10.1103/PhysRevLett.111.062005.
  • Is there a flavor hierarchy in the deconfinement transition of QCD?. – By Rene Bellwied, Szabolcs Borsanyi, Zoltan Fodor, Sandor D Katz, Claudia Ratti. [arXiv:1305.6297 [hep-lat]]. Phys.Rev.Lett. 111 (2013) 202302. DOI: 10.1103/PhysRevLett.111.202302
  • Full result for the QCD equation of state with 2+1 flavors. By Szabolcs Borsanyi, Zoltan Fodor, Christian Hoelbling, Sandor D. Katz, Stefan Krieg, Kalman K. Szabo. [arXiv:1309.5258 [hep-lat]]. (under review)
  • Continuum EoS for QCD with Nf=2+1 flavors By Szabolcs Borsanyi, Zoltan Fodor, Christian Hoelbling, Sandor D. Katz, Stefan Krieg, Kalman K. Szabo. [arXiv:1312.2193 [hep-lat]]. PoS LATTICE2013 (2013) 155
  • Freeze-out parameters from continuum extrapolated lattice data By Szabolcs Borsanyi, Zoltan Fodor, Sandor D. Katz, Stefan Krieg, Claudia Ratti, Kalman K. Szabo. [arXiv:1311.7397 [hep-lat]]. PoS LATTICE2013 (2013) 156

Talks:

  • Sándor Katz: Lattice QCD at finite (and zero) baryon density (Critical Point and Onset of Deconfinement 2013, 11-15 March 2013, Napa, CA, USA)
  • Szabolcs Borsanyi: Lattice QCD and heavy ion phenomenology (Quarks, Gluons, and Hadronic Matter under Extreme Conditions, 18-21 March 2013 St Goar, Germany)
  • Claudia Ratti: Flavor hierarchy in the QCD phase transition (Quarks, Gluons, and Hadronic Matter under Extreme Conditions, 18-21 March 2013 St Goar, Germany)
  • Szabolcs Borsanyi: Freeze-out parameters from continuum extrapolation (Lattice 2013, 29 July – 3 Aug 2013, Mainz, Germany)
  • Stefan Krieg: Continuum EoS for QCD with Nf=2+1 flavors (Lattice 2013, 29 July – 3 Aug 2013, Mainz, Germany)
  • Kálmán Szabó: QCD at non-zero temperature and external magnetic fields (plenary) (Lattice 2013, 29 July – 3 Aug 2013, Mainz, Germany)
  • Sándor Katz: Recent lattice results on the QCD phase diagram (Strongnet 2013, 16-20 Sep 2013 Graz, Austria)

SIMAC – Simulation of ignition mechanisms in annular multi-injector combustors and comparison with experiment
s,

Project leader: Matthieu Boileau, CNRS, FR
Research field: Engineering and Energy

Publications:

  • M. Philip, M. Boileau, R. Vicquelin, T. Schmitt, D. Durox, J.-F. Bourgouin, S. Candel, “Simulation of ignition mechanisms in annular multi-injector combustors and comparison with experiments”, article submitted to the ASME Turbo Expo 2014 (http://www.asmeconferences.org/TE2014)
  • M. Philip, M. Boileau, R. Vicquelin, E. Riber, T. Schmitt, B. Cuenot, D. Durox, S. Candel, “Large-Eddy Simulations of the ignition sequence of an annular multiple-injector combustor”, submitted for communication in the 35th International Symposium on Combustion
  • =HYPERLINK(“https://www.combustioninstitute.org…“,”(https://www.combustioninstitute.org…), the major biennal event in the field of combustion that we bill held in august 2014 in San Francisco. A publication as a rank-A paper in the proceedings of this symposium is also anticipated (January 2015).”)
  • M. Philip, M. Boileau, R. Vicquelin, T. Schmitt, D. Durox, J.-F. Bourgouin, S. Candel, “Ignition sequence of an annular multi-injector combustor”, short communication in Physics of Fluids accepted for publication (2014)

theses:

  • Maxime Philip: Allumage des chambres de combustion annulaires

Talks:

  • Preliminary results have been presented by Maxime Philip at the 14th International Conference on Numerical Combustion (http://meetings.siam.org/sess/dsp_t…) held in San Antonio in April 2013.
  • Keynote lecture of Sébastien Candel at MUSAF colloquium (http://www.cerfacs.fr/musaf/)
  • R. Vicquelin, M. Philip, M. Boileau, T. Schmitt, D. Durox, J.-F. Bourgouin, S. Candel, “Large Eddy Simulation of ignition in an annular multi-injector combustor”, 66th Annual Meeting of the APS Division of Fluid Dynamics, Volume 58, Number 18, November 24–26, 2013, Pittsburgh, Pennsylvania. http://meetings.aps.org/Meeting/DFD…

HRPIPE, Direct Numerical Simulation of pipe flow at high Reynolds numbers,

Project leader: Bendiks Boersma, Delft University of Technology, NL
Research field: Engineering and Energy

Publications:

  • Direct Numerical Simulation of turbulent pipe flow at high Reynolds numbers, velocity statistics and turbulent structures, Proceedings of the 7th Turbulent shear flow conference, Poitiers, France 2013. (also submitted as paper for special issue of the Journal of turbulence.
  • Large scale motions in the Direct Numerical Simulation of turbulent pipe flow, 9th Workshop on Direct and Large Eddy Simulation, Dresden, 2013, To appear as a Springer book
  • Direct numerical simulation of turbulent pipe flow up to a Reynolds number of 61,000, Journal of Physics, 318, 2011

Talks:

  • DLES9, April 2013 Dresden, Germany
  • TSFP7, August 2013, Poitiers, France
  • ETC14, September 2013, Lyon, France

Carbon dioxide capture and release in amine solutions: Learning and understanding from large-scale ab initio simulations,

Project leader: Wanda Andreoni, Ecole Polytechinque Federale de Lausanne (EPFL), CH
Research field: Chemistry and Material Sciences

theses:

  • Gregoire A. Gallet (final of his PhD work)

Talks:

  • Int.l Conference “CPMD-meeting 2013”, Dresden, September 2013 (Keynote) [WA]
  • American Phys. Soc. March meeting 2014 (contributed) [CM]

Invited talks:

  • Int.l Conference on Scientific Computing, Paphos, December 2013 [WA]

RBTC – Towards ultimate Rayleigh-Benard and Taylor-Couette turbulence,

Project leader: Detlef Lohse, University of Twente, NL
Research field: Engineering and Energy

Publications:

  • R. J. A. M. Stevens, Q. Zhou, S. Grossmann, R. Verzicco, K.-Q. Xia, D. Lohse, “Thermal boundary layer profiles in turbulent Rayleigh-Benard convection in a cylindrical sample” Phys. Rev. E 85, 027301 (2012).
  • R. J. A. M. Stevens, H. J. H. Clercx, D. Lohse, “Breakdown of the large-scale circulation in ?=1/2 rotating Rayleigh-Benard flow”, Phys. Rev. E 85, 056311 (2012).
  • R. Lakkaraju, R. J. A. M. Stevens, R. Verzicco, S. Grossmann, A. Prosperetti, C. Sun, D. Lohse, “Spatial distribution of heat flux and fluctuations in turbulent Rayleigh-Benard convection”, Phys. Rev. E 85, 056315 (2012).
  • L. E. Schmidt, E. Calzavarini, D. Lohse, F. Toschi, R. Verzicco, “Axially homogeneous Rayleigh–Bénard convection in a cylindrical cell”, J. Fluid Mech. 691, 52 (2012).
  • J. R. Pachecho, R. Verzicco, “Formation of columnar baroclinic vortices in thermally stratified nonlinear spin-up.”, J. Fluid Mech. 702, 265 (2012).
  • R. Verzicco, “Boundary layer structure in confined turbulent thermal convection”, J. Fluid Mech. 706, 1 (2012).
  • G. Ahlers, E. Bodenschatz, D. Funfschilling, S. Grossmann, S. He, D. Lohse. R. J. A.
  • M. Stevens, R. Verzicco, “Logarithmic Temperature Profiles in Turbulent Rayleigh-Benard Convection”, Phys. Rev. Lett 109, 114501 (2012).
  • R. Ostilla Monico, R.J.A.M. Stevens, S. Grossmann, R.Verzicco, D. Lohse, “Optimal Taylor–Couette flow: direct numerical simulations.” J. Fluid Mech. 719, 14 (2013).
  • R. J. A. M. Stevens, E. P. van der Poel, S. Grossmann, D. Lohse, “The unifying theory of scaling in thermal convection: the updated prefactors”, J. Fluid Mech. 730, 295 (2013).
  • E. P. van der Poel, R. J. A. M. Stevens, D. Lohse “Comparison between two- and three-dimensional Rayleigh-Benard convection”. J. Fluid Mech. In press
  • E. P. van der Poel, R. Ostilla Monico, R. Verzicco, D. Lohse. “High Ra Rayleigh-Bénard convection in a rectangular domain with periodic sidewalls”. In preparation
  • E. P. van der Poel, R. Verzicco, D. Lohse. “DNS of Rayleigh-Bénard convection in a cylindrical cell of aspe
    ct-ratio 1/3 up to Ra=10^12”. In preparation
  • R. Ostilla Monico, E. P. van der Poel, D. Lohse, R. Verzicco, “A multi-resolution finite-difference scheme for scalar advection”, In preparation
  • R. Ostilla Monico, E. P. van der Poel, R. Verzicco, S. Grossmann, D. Lohse, “The transition to the ultimate regime of Taylor-Couette”, In preparation
  • R: Ostilla Monico, S. Grossmann, R. Verzicco, D. Lohse, “Turbulence decay towards the linearly-stable regime of Taylor Couette”, In preparation

theses:

  • R. J. A. M. Stevens – “Rayleigh-Benard convection”
  • R. Lakkaraju – “Boiling turbulent Rayleigh-Benard convection”
  • Two PhD students (Rodolfo Ostilla Monico and Erwin van der Poel) are developing their PhD thesis using results obtained during this call.

Talks:

  • 14th European Turbulence Conference, Lyon, France. “Ultimate Rayleigh-bénard And Taylor-couette Turbulence”, D. Lohse; S. Grossmann; S. Huisman; R. Ostilla Monico; E. P. van der Poel; Chao Sun; R. J. A. M. Stevens”Logarithmic Mean Temperature Profiles In Rayleigh-bénard Convection Simulations”. E. P. van der Poel; R. Ostilla Monico; S. Grossmann; D. Lohse
  • 18th International Couette Taylor Workshop, Enschede, Netherlands”Ultimate Taylor-couette Turbulence” D. Lohse; S. G. Huisman; D. P. M. van Gils, C. Sun, S. Grossmann”Transition to the ultimate regime in turbulent Taylor-Couette flow: numerical simulations”, R. Ostilla Monico, E. P. van der Poel, R. Verzicco, S. Grossmann, D. Lohse
  • 2013 American Physical Society – Division of Fluid Dynamics, Pittsburgh, U.S.”Logarithmic Boundary Layers in Strong Taylor-Couette Turbulence”, D. Lohse, S. G. Huisman, R. Ostilla Monico, S. Scharnowski, C. Cierpka, C. Kahler, R. Verzicco, C. Sun, S. Grossmann”Turbulence decay towards the linearly-stable regime of Taylor-Couette”, R. Ostilla Monico, S. Grossmann, R. Verzicco, D. Lohse”High Rayleigh number simulations in a cylinderical cell with aspect-ratio 1/3″, E. P. van der Poel, R. Verzicco, D. Lohse”Numerical simulations of high Rayleigh, Prandtl and Schmidt number flows using multiple space/time resolutions”, R. Verzicco, R. Ostilla Monico, E. P. van der Poel, D. Lohse

LocalUniverse – Our Neighbourhood in the Universe: From the First Stars to the Present Day, Illian Iliev, University of Sussex, UK

Research field: Astrophysics

theses:

  • David Sullivan, Radiative Feedback Effects during Reionization.

Talks:

  • Contributed talk at “THE METREWAVELENGTH SKY”, Pune, India, Dec. 9-13, 2013
  • Contributed talk at National Astronomy Meeting, St. Andrews, July 1-5, 2013
  • Contributed talk at “Modern Radio Universe” conference, Bonn, Germany, April 22-26, 2013

Invited talks:

  • Exascale Computing in Astrophysics’ Ascona, Switzerland, Sept 9-13, 2013
  • “Photoevaporation in Astrophysics Systems”, NORDITA program, Stockholm, Sweden, June 3-28, 2013
  • 5th KIAS Workshop on Cosmology and Structure Formation, Seoul, South Korea, Oct. 30th-Nov 2nd, 2012.

DySMoMAu – Dynamics of Single Molecular Magnets grafted on Gold Surface,

Project leader: Federico Totti, University of Florence, IT
Research field: Chemistry and Material Sciences

theses:

  • Alessandro Lunghi, ’’Ab Initio Molecular Dynamics of Single Molecule Magnets grafted on Gold Surface”

Talks:

  • F. Totti “Molecular Magnets on Surfaces: An Overview” 3rd CP2K Tutorial, CECAM-ETHZ, Zurich, Switzerland 17-21 June, 2013.
  • F. Totti “Molecular Magnets on Surfaces: An Overview” Metodi Computazionali per Processi Chimici e Biochimici, Vignale Monferrato, Italy, 24-27 September 2013.
  • A. Lunghi, F. Totti, M. Iannuzzi, R. Sessoli “Ab Initio Molecular Dynamics of Single Molecule Magnets Grafted on Gold Surfaces” “7th Molecular Quantum Mechanics 2013”, Lugano, Switzerland 01-08 June 2013.
  • A. Lunghi, F. Totti, M. Iannuzzi, R. Sessoli “Ab Initio Molecular Dynamics of Single Molecule Magnets Grafted on Gold Surfaces” School “The Como Moments”, Como, Italy 24-30 August 2013.

MEMOIR- Multiferroic and magnetoElectric Metal OrganIc framewoRks,

Project leader: Alessandro Stroppa, CNR-SPIN, IT
Research field: Chemistry and Material Sciences

Publications:

  • A. Stroppa,P. Barone, P. Jain, .J. M. Perez-Mato, S. Picozzi, “Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework”, Adv. Mat. 25,2284 (2013);
  • D. Di Sante, A. Stroppa, P. Jain, S. Picozzi, “Tuning the ferroelectric polarization in a multiferroic Metal-organic Framework”, J. Am. Chem. Soc.,135, 18126 (2013).
  • “New ferroelectric Cd-based MOF”, in preparation;
  • “High-Temperature Multiferroics and Magneto-electric Effects in the Perovksite Metalorganic Framework [C(NH2)3]Cu(HCOO)3, to be submitted to Adv. Mat. Other Research Lines:
  • M. Scarrozza, P. Barone, R. Sessoli and S. Picozzi. “Ab-initio investigation of the magnetic properties of Cobalt(II)-Nitronyl Nitroxide-based chain and molecular compounds”, presented at the European Conference on Molecular Magnetism ECMM2013, October 6-10 2013, Karlsruhe, Germany.
  • M. Scarrozza, P. Barone, A. Vindigni, R. Sessoli and S. Picozzi. “Emergence of magnetoelectric coupling in Cobalt-Nitronyl Nitroxide single chain magnet”. (manuscript in preparation).
  • M. Scarrozza, P. Barone, R. Sessoli and S. Picozzi. “Magnetic and anisotropy properties of Co-based single chain and molecular compounds by DFT calculations”. (manuscript in preparation).
  • G. Radaelli, D. Petti, E. Plekhanov, I. Fina, P. Torelli, B. R. Salles, M. Cantoni, C. Rinaldi, D. Gutiérrez, G. Panaccione, M. Varela, S. Picozzi, J. Fontcuberta, R. Bertacco. “Electrical on-off switching of magnetism at the Fe/BaTiO3 interface”. Accepted to Nature Communications

Invited talks:

  • May 28th 2013, Symposium on Coordination Networks and Molecular Nano Magnets “Multiferroic metal-organic frameworks”, Universite Paris Sud, Invited by Prof. T. Mallah;
  • September 20-21 2012, “Advances in Structure-Property Correlations, the Gate for Special Properties at Molecular and Nano-Scale Levels”, “Interplay between hydrogen bondings, ferroelectricity and magnetism in multiferroic and magnetoelectric metal-organic frameworks ” Bucharest, Romania;
  • August 26-31 2012, “XXIst International Symposium on the Jahn-Teller Effect”, “Polar and Magneto-Electric Properties of Anti-Ferrodistortive Ordered Jahn-Teller Distortions in a metal-organic multiferroic ” Tsukuba, Japan;
  • May 28th 2013, Symposium on Coordination Networks and Molecular Nano Magnets “Multiferroic metal-organic frameworks”, Universite Paris Sud, Invited by Prof. T. Mallah;
  • “Multif
    erroic metal-organic frameworks”, Los Alamos National Laboratory (Los Alamos, USA), 7.5.2013, invitation by Dr. P. Jain;
  • “Multiferroicity and magnetoelectricity in a metal-organic frameworks”, Cornell University (Ithaca, USA), 2.5.2013, invitation by Prof. C.J. Fennie;
  • “Multiferroicity and magnetoelectricity in a metal-organic frameworks”, Drexel University (Philadelphia, USA), 28.4.2013, invitation by Prof. J.M. Rondinelli;
  • “Multiferroicity and magnetoelectricity in a metal-organic frameworks”, Argonne National Laboratory (USA), 19.4.2013, invitation by Prof. S. W. Hla;
  • “Multiferroicity and magnetoelectricity in a metal-organic frameworks”, North Carolina State University (USA), 16.4.2013, invitation by Prof. M. Whangbo (Distinguished Prof. Of Chemistry);
  • “Ferroelectricity in organic and hybrid organic-inorganic compounds”, March 10-15 2013, DPG, Regensburg, Germany
  • 8.”Multiferroic MOFs”, Nov 23,2012, Institute of Nanoscience, Paris, France,invitation by Dr. S. Stankic.
  • “Multiferroic MOFs”, Nov.22,2012, Universite d’Artois, invitated by Prof. R. Desfeux.
  • “Interplay between hydrogen bondings, ferroelectricity and magnetism in multiferroic and magnetoelectric metal-organic frameworks “, September 20-21 2012, “Advances in Structure- Property Correlations, the Gate for Special Properties at Molecular and Nano-Scale Levels”, Bucharest, Romania;
  • 11.”Multiferroicity and magnetoelectricity in a metal-organic frameworks”, The University of Tokyo, Department of Chemical System Engineering, upon invitation of Prof. Koichi Yamashita (3.9.2012)
  • 12. “Hybrid Functionals in a nutshell: theory and applications”, The University of Tokyo, Department of Chemical System Engineering, upon invitation of Prof. Koichi Yamashita (3.9.2012)
  • 13. “Polar and Magneto-Electric Properties of Anti-Ferrodistortive Ordered Jahn-Teller Distortions in a metal-organic multiferroic “, August 26-31 2012, “XXIst International Symposium on the Jahn-Teller Effect”,Tsukuba, Japan;

Talks:

  • March 10 – 15 2013, DPG Conference, ” Ferroelectricity in organic and hybrid organicinorganic compounds”, Regensburg-Germany.-Invited.
  • October 22-24 2012, “MAMA hybrids: Multifunctional hybrids and organics”, “Multiferroicity and Magnetoelectricity in a Metal-Organic Framework “, Ischia (Naples), Italy;
  • October 2-4 2012, “Functional Molecules on Surfaces: New Building Blocks for Nano-Spintronics”, “Polar and Magneto-Electric Properties of Anti-Ferrodistortive Ordered Jahn-Teller Distortions in a metal-organic multiferroic “,Bonn, Germany;
  • E. Plekhanov “Co/Fe/BaTiO3 junctions – a new type of multiferroic interface”, presented at MAMA-Trend: Trends, challenges and emergent new phenomena in multifunctional materials, May 20th-23rd, 2013, Sorrento, Italy

Book Chapters:

  • A. Stroppa et al. “Computational approach to organic ferroelectrics”, in “Research Horizons of Nanosystems”, (Taylor&Francis group),Editor: Prof. Mihai V. Putz,

TRANCE-Correlation driven phase transitions in Cerium and Cerium-bearing metallic glasses: an ab-initio perspective by quantum Monte Carlo,

Project leader: Sandro Sorella, SISSA, IT
Research field: Chemistry and Material Sciences

theses:

  • Devaux Nicolas, title of the thesis “Study of Cerium new phases: a step towards the synthesis of new plastic and metallic materials.”
  • Thesis in progress at the Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie, 4 Place Jussieu, Paris, France

Fluctuations of Conserved Charges in the Quark Gluon Plasma,

Project leader: Christian Schmidt, Universitaet Bielefeld, DE
Research field: Fundamental Physics

Publications:

  • A. Bazavov, H.-T. Ding. P. Hegde, F. Karsch, C. Miao, S. Mukherjee, P. Petreczky, C. Schmidt and A. Velytsky, “Quark number susceptibilities at high temperatures,” Phys. Rev. D88 (2013) 094021.
  • A. Bazavov, H.-T. Ding, P. Hegde, O.Kaczmarek, F. Karsch, E. Laermann, Y. Maezawa, S. Mukherjee, H. Ohno, P. Petreczky et. al., “Strangeness at high temperatures: from hadrons to quarks,” Phys. Rev. Lett. 111 (2013) 082301.
  • M. Wagner, “Charge fluctuations as thermometer for Heavy-Ion Collisions,” arXiv:1311.3965, to be published in PoS (LATTICE 2014).
  • C. Schmidt, “Strangeness at high temperatures”, arXiv:1310.3175, to be published in Journal of Physics: Conference Series (JPCS)

Talks:

  • Frithjof Karsch (Bielefeld / BNL), “Exploring the QCD phase diagram with conserved charge fluctuations,” New Frontiers in QCD 2013, 3.12.2013, YITP, Kyoto, Japan
  • Swagato Mukherjee (BNL), “Strangeness, Charm and Charmonia at High Temperatures,” New Frontiers in QCD 2013, 3.12.2013, YITP, Kyoto, Japan
  • Christian Schmidt (Bielefeld), “The strange degrees of freedom in QCD at high temperature,” Workshop on QCD under extreme conditions, 6.8.2014, Bern, Switzerland
  • Mathias Wagner (Bielefeld), “Charge Fluctuations as Thermometer for Heavy-Ion Collisions,” Lattice 2014, 29.7.2014, Mainz, Germany
  • Christian Schmidt (Bielefeld),”Strangeness at high temperatures: from hadrons to quarks,” Strangeness in Quark Matter 2013, 26.7.2014, Birmingham, UK

SHAKEIT – Physics-based evaluation of seismic shaking in Norther Italy,

Project leader: Andrea Morelli, Istituto Nazionale di Geofisica e Vulcanologia, IT
Research field: Earth Sciences and Environment

Publications:

  • Morelli A., I. Molinari, P. Basini, P. Danecek (2012). Local geologic structure for realistic seismic shaking simulation in Northern Italy, Abstract S32B-02 presented at 2012 Fall Meeting, AGU, San Francisco, Calif. (USA), 3-7 Dec.
  • Molinari, I., Argnani A., Morelli A., 2012. 3D crustal model of the Po Plain and North Italy: integration of geological and seismic data. Gruppo Nazionale di Geofisica della Terra Solida. Atti del 31 Convegno Nazionale, Volume 2, ISBN: 978-88-902101-2-9. pagg. 55-61.
  • Molinari I., A. Morelli, P. Basini, A. Berbellini (2013). Seismic shaking scenarios in realistic 3D crustal model of Northern Italy, Abstract S32B-03 presented at 2013 Fall Meeting, AGU, San Francisco, Calif. (USA), 9-13 Dec.

Talks:

  • Molinari I., A. Morelli, A. Argnani, (November 2012). 3D crustal model of the Po Plain and Northern Italy, GNGTS (Gruppo Nazionale di Geofisica della Terra Solida) annual meeting, Potenza, Italy (TALK)
  • Morelli A., I. Molinari, P. Basini, P. Danecek (December 2012). Local geologic structure for realistic seismic shaking simulation in Northern Italy, S32B-02, American Geophysical Union (AGU) Fall Meeting 2012, San Francisco, USA (TALK)
  • Molinari I., A. Morelli A. Ar
    gnani, A. Berbellini, P. Basini, P. Danecek (July 2013). Local geological structure for realistic seismic shaking simulation in Northern Italy, CIG/QUEST/IRIS joint workshop on seismic imaging, Fairbanks, Alaska, USA (POSTER).
  • Molinari I., A. Morelli, A.Berbellini, P. Basini, P. Danecek (May 2013). Local geological structure for realistic seismic shaking simulation in Northern Italy, Fourth QUEST workshop, Benodet, France (POSTER)
  • Molinari I., A. Argnani, A. Morelli (September 2013). 3D geologic based model of the Po Plain basin, DPC-INGV seismological project annual meeting, Rome, Italy (TALK)
  • Molinari I., A. Morelli, P. Basini, A. Berbellini (December 2013). Seismic shaking scenarios in realistic 3D crustal model of Northern Italy, S32B-03, American Geophysical Union (AGU) Fall Meeting 2013, San Francisco, USA (TALK

MULTIDYN – Non-adiabatic molecular dynamics with explicitly treated electronic degrees of freedom. A case study on rare-gas cluster cations.

Project leader: Rene Kalus, VSB – Technical University of Ostrava, CZ
Research field: Chemistry and Material Sciences

Publications:

  • two papers are currently being prepared for publication in the Journal of Chemical Physics: [1] M. Stachon, I. Janecek, and R. Kalus, Photodissociation of medium-sized argon cluster cations (preliminary title) and
  • [2] I. Janecek, M. Stachon, and R. Kalus, Theoretical study of post-ionization fragmentation of argon cluster cations (preliminary title). They will be highly probably submitted to this journal in the first half of 2014

theses:

  • Martin STACHON, VSB – Technical University of Ostrava, Ph.D. thesis, Acceleration of algorithms for linear algebra calculations on massively parallel computers, expected defense IX/2014,
  • Tomas JANCA, University of Ostrava, Czech Republic, master thesis, Study on the role of radiative transitions in fragmentation dynamics of clusters through computer simulations, defended VI/2013,
  • Pavel NAAR, University of Ostrava, Czech Republic, master thesis, Theoretical analysis of fragmentation channels for ionic rare-gas clusters, expected defense II/2014
  • Jan PREMUS, G. Mendel Gymnasium in Opava, Czech Republic, Open Science III project fellowship, 2012 – 2013, fellowship subject Theoretical study of collision induced fragmentation of clusters via hemiquantal dynamics
  • Jakub ZAVACKY, University of Ostrava, Czech Republic, Open Science III project fellowship and license thesis, 2013 – 2014, Theoretical study of effective cross-sections for collisions of rare-gas cluster cations with rare-gas atoms, expected defense VI/2014

Talks:


ArtificialLeaf ? Shedding light on the catalytic core of artificial leaf technologies,

Project leader: Stefano Fabris, CNR-IOM DEMOCRITOS and SISSA, IT
Research field: Chemistry and Material Sciences

Publications:

  • Karolina Kwapien, Simone Piccinin, and Stefano Fabris – Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches Against Coupled Cluster Methods. J. Phys Chem Letters (2013)
  • Karolina Kwapien, Simone Piccinin, and Stefano Fabris – Simulating the surface chemistry of Cobalt Oxide nanomaterials with DFT+U approaches. In preparation
  • Karolina Kwapien, Simone Piccinin, and Stefano Fabris – Metadynamics study of water oxidation catalyzed by CoPi nanoparticles. In preparation

Talks:

  • K Kwapien – “Structural and mechanistic studies of water oxidation catalyzed by cobalt oxide nanoparticles”, Solar Energy for World Peace, 17-19 August 2013, Istanbul, Turkey

Invited talks:

  • S. Fabris – 7th International Conference on Materials for Advanced Technologies – Singapore – 30/6-5/7/2013 Computational Modeling of Nanostructured Materials for Solar-driven Fuel Production
  • S. Fabris – 4th Regional Symposium on Electrochemistry of South-East Europe (RSE-SEE4) – Ljubljana – 26- 30/05/2013 – Computational Modeling of New Materials for Electrochemical Solar-to-fuel Energy Conversion
  • S. Fabris – ICTP Workshop on Advances in Materials Science (KWAMS’13) – Khartoum – 19-31/1/2013 – Surface-supported Metal Clusters: Insight from Computational Modeling

Simulation of ship survivability under wave impact,

Project leader: Mathieu de Leffe, HydrOcean, FR
Research field: Engineering and Energy

Publications:

  • P.-M. Guilcher, J. Candelier, L. Béguin, G. Ducrozet and D. Le Touzé. “Simulation of extreme waves impacts on a FLNG”. Proceedings of the 8th Spheric Workshop, Trondheim, Norway, 2013
  • P.-M. Guilcher, L. Brosset, N. Couty, D. Le Touzé. “Simulations of breaking wave impacts on a rigid wall at two different scales with a two phase fluid compressible SPH model”, International Journal of Offshore and Polar Engineering (IJOPE), 2013

Talks:

  • P.-M. Guilcher, L. Brosset, N. Couty, D. Le Touzé. “2D Simulations of breaking wave impacts on a flat rigid wall by SPH-Flow”, oral presentation at ISOPE 2013 (Anchorage, Alaska, USA)
  • P.-M. Guilcher, L. Brosset, N. Couty, D. Le Touzé. “2D Simulations of breaking wave impacts on a flat rigid wall by SPH-Flow: Comparison between results at scale 1 and scale 1:6”, oral presentation at ISOPE 2013 (Anchorage, Alaska, USA)
  • P.-M. Guilcher, L. Brosset, N. Couty. “New results with SPH-flow solver for the Numerical Comparative Study”, oral presentation at ISOPE 2013 (Anchorage, Alaska, USA)
  • David Guibert, Role of HPC for the Development of an Innovative Industr
    ial Application Based on the SPH Method, Industry Track: Case study, ISC13 Leipzig, June 19, 2013

BIKI – Estimating binding kinetics of enzyme inhibitors: the Cyclooxygenases case,

Project leader: Andrea Cavalli, Università di Bologna, IT
Research field: Medicine and Life Sciences

Publications:

  • J. S. Patel, A. Berteotti, S. Ronsisvalle, W. Rocchia, A. Cavalli, “Steered molecular dynamics simulations for studying protein-ligand interaction in cyclin-dependent kinase 5” J. Chem. Inf. Mod., in press 2014
  • J. S. Patel, D. Branduardi, V. Limongelli, F. S. Di Leva, W. Rocchia, E. Novellino, M. Parrinello and A. Cavalli “Unraveling the Molecular Bases for Cyclooxygenases Selective Inhibition” in preparation

theses:

  • Jagdish Suresh Patel “Insights into Protein-Ligand Binding using Enhanced Sampling Methods”
  • Francesco Saverio Di Leva “Exploring the Chemical Space of G-Quadruplex Binders: Discovery of a Novel Chemotype Targeting the Human Telomeric Sequence”

Talks:

  • A. Cavalli “Protein-ligand binding investigated by molecular dynamics simulations: the case of a transition-state inhibitor binding to PNP” IX European Workshop in Drug Design, May 2013, Siena, Italy.
  • A. Cavalli “Protein-ligand binding investigated by molecular dynamics simulations: the case of a transition-state inhibitor binding to PNP” XII National Meeting on Medicinal Chemistry in September 2013, Rome, Italy
  • W. Rocchia “Structural Features of a Transition-State Analog Binding: the DADMe Immucillin H – PNP Complex Formation Analyzed via Molecular Dynamics” BIT’s Annual Symposium of Drug Designology-2013 (ASDD-2013), November 13-16, 2013, Hainan, China
  • W. Rocchia “A Computational Approach To Predict Inhibitor Binding Kinetics: The Pnp Case” CHI and Bio-IT World’s Twelfth Annual Structure-Based Drug Design Conference – June 6-8, 2012, Royal Sonesta Hotel, Boston
  • W. Rocchia “A Computational Approach For Predicting Inhibitor Binding Kinetics: The Pnp Case Study” Selected Oral Presentation at MedChem 2012 – “From Rapid Dissociation to Irreversible Inhibition – Optimisation of Drug-Target Residence Time” Lièges, 30 Nov. 2012

Simulating the Epoch of Reionization for LOFAR,

Project leader: Garrelt Mellema, Stockholm University, SE
Research field: Astrophysics

Publications:

  • Dixon, K. et al : looking into the effect of different source suppression algorithms.
  • Bus & Zaroubi : analysis & decomposition of the 21cm power spectra
  • Majumdar et al : analysis of redshift space distortions

Talks:

  • Mellema: Contributed talk at Synergistic Science with Euclid and the Square Kilometre Array, 16 – 18 September 2013, Oxford, UK
  • Mellema: Contributed talk at The Modern Radio Universe 2013, April 22 – 26, 2013, Bonn, Germany
  • Iliev: Contributed talk at National Astronomy Meeting, St. Andrews, July 1-5, 2013
  • Iliev: Contributed talk at “Modern Radio Universe” conference, Bonn, Germany, April 22-26, 2013

Invited talks:

  • Mellema: Frontier of Modern Astrophysics, March 2013, Morelia, Mexico
  • Mellema: Cosmology for All, February 2013, Lund, Sweden
  • Iliev: ’Exascale Computing in Astrophysics’ Ascona, Switzerland, Sept 9-13, 2013
  • Iliev: “Photoevaporation in Astrophysicsl Systems”, NORDITA program, Stockholm, Sweden, June 3-28, 2013
  • Iliev: 5th KIAS Workshop on Cosmology and Structure Formation, Seoul, South Korea, Oct. 30th-Nov 2nd, 2012.

Vlasiator: Global hybrid-Vlasov simulation for space weather,

Project leader: Minna Palmroth, Finnish Meteorological Institute, FI
Research field: Astrophysics

Publications:

  • Final scientific report of the ERC Starting grant 200141-QuESpace, to which this project is intimately tied.
  • Pokhotelov, D., von Alfthan, S., Kempf, Y., Vainio, R., Koskinen, H. E. J., and Palmroth, M. “Ion distributions upstream and downstream of the Earth’s bow shock: first results from Vlasiator”, Ann. Geophys. Comm., 31, 2207-2212, December 2013
  • Kempf, Y., Pokhotelov, D., von Alfthan, S., Vaivads, A., Palmroth, M., and Koskinen, H. E. J. “Wave dispersion in the hybrid-Vlasov model: verification of Vlasiator”, Phys. Plasmas, 20, 112114 (2013); doi: 10.1063/1.4835315, November 2013
  • Von Alfthan, S., Pokhotelov, D., Kempf, Y., Hoilijoki, S., Honkonen, I., Sandroos, A., and Palmroth, M. “Vlasiator: First kinetic global hybrid-Vlasov simulation code for modeling space plasma”, submitted, J. Atmos. Solar Terr. Phys., 2013
  • Sandroos, A., Honkonen, I., von Alfthan, S., and Palmroth, M. “Multi-GPU simulations of Vlasov’s equation using Vlasiator”, Parallel Comp., 39, 306-318, May 2013
  • Von Alfthan, S., Honkonen, I., and Palmroth, M. “Topology aware process mapping, Springer Lecture notes in computer science”, 7782, 297-308, January 2013
  • Honkonen, I., von Alfthan, S., Sandroos, A., Janhunen, P., and Palmroth, M. “Parallel grid library for rapid and flexible simulation development”, Computer Phys. Comm., 184, 1297-1309, December 2012
  • Palmroth, M., Honkonen, I., Sandroos, A., Kempf, Y., von Alfthan, S., and Pokhotelov, D. “Preliminary testing of global hybrid-Vlasov simulation: Magnetosheath and cusps under northward interplanetary magnetic field”, J. Atm. Solar Terr. Phys., 99, 41-46, 10.1016/j.jastp.2012.09.013, October 2012

theses:

  • Yann Kempf, Numerical and physical validation of Vlasiator – A new hybrid-Vlasov space plasma simulation code, Master’s thesis, University of Helsinki, 2012 – http://hdl.handle.net/10138/37282

Invited talks:

  • Palmroth, M., Vlasiator, invited presentation at Imperial College, Jan 23, 2014

Talks:

  • Palmroth M., Honkonen, I., Sandroos, A., Kempf, Y., von Alfthan, S., and Pokhotelov, D., Preliminary testing of global hybrid-Vlasov simulation: magnetosheath and cusps under northward interplanetary magnetic field, oral presentation at American Geophysical Union Fall Meeting, San Francisco, Dec 3-7, 2012
  • Von Alfthan, S., Kempf, Y., Sandroos, A., Honkonen, I., Pokhotelov, D., Hoilijoki, S., and Palmroth, M., Vlasiator: First-ever global hybrid-Vlasov simulation of Earth’s magnetosphere, presentation in the 47th Annual meeting of the Finnish Physical Society, Espoo, Finland, 14-16 March, 2013
  • Kempf, Y., Pokhotelov, D., Vaivads, A., Koskinen, H., and Palmroth, M., Wave modes in the hybrid-Vlasov plasma model: Comparison of Vlasiator and WHAMP results, pre
    sentation in the 47th Annual meeting of the Finnish Physical Society, Espoo, Finland, 14-16 March, 2013
  • Palmroth. M., Honkonen, I., Sandroos, A., Kempf, Y., von Alfthan, S., Hoilijoki, S., and Pokhotelov, D., First results on Vlasiator: magnetosheath and cusps under northward interplanetary magnetic field, oral presentation in the 47th Annual meeting of the Finnish Physical Society, Espoo, Finland, 14-16 March, 2013
  • Pokhotelov, D., von Alfthan, S., Kempf, Y., Vainio, R., Palmroth, M., Hybrid-Vlasov modeling of ion distribution functions across collisionless bow shock, presentation in 23rd Cluster workshop, Tromso, Norway, 16-20 September, 2013.
  • Palmroth, M., Pokhotelov, D., von Alfthan, S., Kempf, Y., Hoilijoki, S., Koskinen, H., Hietala, H., and Vainio, R., First Vlasiator results of foreshock ULF wave activity, presentation in 23rd Cluster workshop, Tromso, Norway, 16-20 September, 2013.
  • Kempf, Y., Pokhotelov, D., Vainio, R., von Alfthan, S., Koskinen, H., and Palmroth, M., Ion distributions up- and downstream of the Earth’s collisionless bowshock using Vlasiator, presentation in American Geophysical Union Fall Meeting, San Francisco, USA, Dec 9-13, 2013
  • Palmroth, M., Eastwood, J. P., Pokhotelov, D., Hietala, H., Kempf, Y., Hoilijoki, S., von Alfthan, S., and Vainio, R., First Vlasiator results on foreshock ULF wave activity, presentation in American Geophysical Union Fall Meeting, San Francisco, USA, Dec 9-13, 2013

Mocking the Universe: Large Volume Cosmological Simulations for Galaxy Surveys,

Project leader: Gustavo Yepes, Universidad Autonoma de Madrid, ES
Research field: Astrophysics

Publications:

  • Halo Abundance Matching: accuracy and conditions for numerical convergence. A. Klypin, F. Prada, G. Yepes, S. Hess and S. Gottloeber. MNRAS, 2013, submitted. arXiv: 1310.3740
  • Modelling Baryon Acoustic Oscillations with Perturbation Theory and Stochastic Halo Biasing, Kitaura, Francisco-Shu, Yepes, Gustavo, and Prada, Francisco, arXiv:1307.3285, 2013
  • Cosmic variance of the local Hubble flow in large-scale cosmological simulations. Radoslaw Wojtak, Alexander Knebe, William A. Watson, Ilian T. Iliev, Steffen Hess, David Rapetti, Gustavo Yepes, Stefan Gottloeber., 2013, MNRAS, submitted.
  • Sussing Acoustic scale shifts in the Planck Cosmology. F. Prada, Yepes, G., Chuang, C.H, Klypin, A. Hess, S. Gottloeber, S. 2013, MNRAS, submitted.

theses:

  • Sergio Rodriguez is a new PhD student at UAM. He has been working during the past year on the development of a new code to produce mock light-cones for BOSS geometry from halo catalogues obtained in the BigMD simulations. His PhD thesis will be based on the analyses of the results from this PRACE project.

Talks:

  • Simulations for large surveys – G. Yepes. – Conference: COSMORENAT 2013. Cosmology Conference. Place: Valencia (SPAIN) – Dates: June 2013. – Web: http://som.ific.uv.es/cosmorenata-p…
  • Large-scale halo clustering and bias from the new suite of BigMultiDark Planck simulations – F. Prada – Conference: Ripples in the Cosmos – Place: Durham, UK. – Dates: July 2013. – Web; http://astro.dur.ac.uk/ripples/
  • Galaxy bias and clustering in the standard LCDM cosmology – F. Prada – Conference: LSS13 – Place: Ascona, Switzerland – Dates: June-July 2013. – Web; http://www.itp.uzh.ch/LSS/
  • Cosmic variance: big volume and constrained simulations – S. Hess – Conference: 2013 Santa Cruz Galaxy Workshop – Place: UC Santa Cruz, USA – Dates: August 2013. – Web; http://hipacc.ucsc.edu/Conferences.html
  • Cosmology from Al-Andalus to BOSS – F. Prada – Conference: KICP Workshop: Galaxies within the Cosmic Web – Place: Kavli Institute of Cosmological Physics, Chicago, USA – Dates: June 2013. – Web; http://kicp-workshops.uchicago.edu/
  • JUBILEE: a suite of large LSS simulations – G. Yepes – Conference: KICP Workshop: Galaxies within the Cosmic Web – Place: Kavli Institute of Cosmological Physics, Chicago, USA – Dates: June 2013. – Web; http://kicp-workshops.uchicago.edu/
  • LSS simulations for cosmology – A. Klypin – Conference: KICP Workshop: Galaxies within the Cosmic Web – Place: Kavli Institute of Cosmological Physics, Chicago, USA – Dates: June 2013. – Web; http://kicp-workshops.uchicago.edu/
  • Clustering and Bias in Planck Cosmology – F. Prada – Conference: The SSDS-III collaboration meeting – Place: Baltimore, USA – Dates: June, 2013 – Web: http://skyserver.sdss3.org/sdss2013/
  • Formation of structure in the Universe – S. Gottloeber – Conference: Conference on Computational Physics Place: Moscow, Russia – Dates: August 2013 – Web: http://ccp2013.ac.ru/
  • Clustering and Bias in Planck Cosmology – F. Prada – Conference: The DESI collaboration Meeting – Place: Berkeley, USA – Dates: June, 2013 – Web: http://desi2013.lbl.gov/
  • Workshop on Cosmological Simulations: From galaxies to clusters to the large scale structures – Speakers: F-Prada, A. Klypin. G. Yepes, S. Gottloeber, S. Hess. – Place: Residencia La Cristalera, Miraflores de la Sierra, Madrid, Spain. – Dates: May, 2013 – Web: https://indico.ft.uam.es

Databases:


SN2SNR – Filling the gap between supernova explosions and their remnants: the Cassiopeia A laboratory,

Project leader: Salvatore Orlando, Istituto Nazionale di Astrofisica, IT
Research field: Astrophysics

Talks:

  • S. Orlando – HPC projects in Astrophysics at INAF/OAPa: current challenges and future perspectives, PRACE-2IP WP8 Fifth Face to Face Meeting CSCS, Lugano, Switzerland, 6-8 March 2013