High Performance Computing on CRESCO Infrastructures: research activities and results 2012

Contributions provided by a selection of users of the CRESCO infrastructure

Edited by: Filippo Palombi, Delinda Piccinelli 2014 ENEA

Agenzia per le Nuove tecnologie l’Energia e lo sviluppo economico sostenibile

Lungotevere Thaon di Revel, 76 00196 Rome

ISBN 978-88-8286-302-9

INDEX Pages Foreword 7 Peptide-TiO2 Surface Interaction in Solution by Molecular Dynamics Simulation. C. Arcangeli, M. Celino. 9 Characterizing the energy landscape of biomolecules L. Bongini. 13 Validation of the MINNI Atmospheric Model System (AMS) with the Trisaia Field Campaign Data. G. Briganti, A. Cappelletti, M. D’Isidoro, M. Mircea, L. Vitali. 17 Thermo-Acoustic Instabilities in a Lab-Scale Burner. A. Di Nardo, G. Calchetti, S. Chiocchini, E. Giacomazzi, E. Giulietti. 25 OXY-COAL Combustion Simulations in an Experimental Furnace. A. Di Nardo, G. Calchetti. 31 Temperature Effect on the Electronic Properties of small Cadmium Sulfide Nanocluster. E. Burresi, M. Celino. 35 High-resolution regional Climate Modeling for Impact Studies in Africa. S. Calmanti, E. Lombardi, G. Pisacane, M. V. Struglia. 39 Simulation of chemical Reactions Catalyzed by transition Metals Complexes -I. L. Falivene, L. Cavallo. 45 Simulation of chemical Reactions Catalyzed by transition Metals Complexes -II. A. Poater, L. Cavallo. 49 A Hybrid Particle-Field Coarse-Grained Molecular Model for Pluronics Water Mixtures. A. De Nicola, G. Milano. 51 Mg atomic Diffusion in MgO Grain Boundary. F. Landuzzi, M. Celino, F. Cleri, L. Pasquini. 55 The Effects of Vacancies in the mechanical Properties of Tungsten: an ab-initio Study. S. Giusepponi, M. Celino. 61 Adhesion Chemistry and Work Function of (111) Silicon Surface Functionalized with Self-Assembled Alkylsilane Coatings: an ab-initio Study F. Gala, G. Zollo. 67

Les Investigation of Turbo-machinery Flows. D. Borello, L. Cardillo, A. Corsini, F. Delibera, F. Rispoli and A. Salvagni. 79 Effect of superficial Water on the Structure of a spherical Cluster of ZrO2. R. Grena. 83 Ab-initio Study of amorphous Germanium. G. Mancini, M. Celino and A. Di Cicco. 87 AMD 6234 Interlagos vs. Intel E5-2680 Sandy Bridge. Benchmark of different computational Codes. S. Giusepponi, A. Funel, F. Ambrosino, G. Guarnieri, G. Bracco. 93 Atmospheric Dispersion of Iodine-131 released after the Fukushima Event G. A. Marzo. 107

A. Marabotti. 113 Corrosion Inhibition of Iron in high Temperature molten liquid Lead by using Oxygen Injection. A. Arkundato, Z. Su’ud, M. Abdullah, W. Sutrisno and M. Celino. 119 Shutdown dose Rate Assessment with the Advanced D1S Method: Development and Applications to ITER TBM Port Plug Studies. R. Villari, F. Moro, S. Podda. 123 Computational Analysis of media Effects on Model Compound MBET-306. C. Guardiani, P. Procacci. 129 A high-resolution 46-year atmospheric hindcast for the Mediterranean Basin. G. Sannino, A. Carillo, M. Palma. 139 Excitonic Effects in low dimensional Systems. V. Garbuio, C. Violante, A. Mosca Conte, I. Kupchak, M. Marsili, P. Gori and O. Pulci. 145 Shear-band Formation in Cu64Zr36 metallic Glass under uniaxial Compression. J. Zemp, M. Celino, J. F. Löffler, B. Schönfeld. 149 Combustion Activities and Performance Analysis of the HeaRT Code F. R. Picchia, E. Giacomazzi, D. Cecere, N. Arcidiacono. 153 Particle Simulation of Alfven Mode Dynamics in Nuclear Fusion Devices S. Briguglio, G. Fogaccia, G. Vlad and X. Wang. 159 Ab-initio Calculation of Nb3Sn Superconducting Properties Under Applied Mechanical Strain G. De Marzi, L. Morici. 165

Molecular Dynamics Simulations to Study the Structural Features of a Thermophilic Protein

Use of Monte Carlo in State-of-the-Art PWR Design: Continuing Analysis of the Impact of the Heavy Reflector of a Typical Large Size GEN III+ Reactor Design on some Safety Featurse: Completion of the Ex-Core Detector Calculations and Examination of the Impact on Flux Tilt. Development and Testing of New Algorithms within Monte Carlo Eigenvalue Calculations employing the Source-Iteration Method. K. W. Burn. 173 LES Simulation of a Devolatilization Experiment on the IPFR Facility. F. Donato, G. Rossi, B. Favini, E. Giacomazzi, D. Cecere, F.R. Picchia, N.M.S. Arcidiacono. 179 Usage Statistics of CRESCO in 2012. F. Palombi, F. Ambrosino, G. Aprea, T. Bastianelli, F. Beone, G. Bracco, M. Caporicci, M. Chinnici, A. Colavincenzo, A. Cucurullo, P. Dangelo, A. Dellacasa, M. Derosa, A. Funel, G. Furini, D. Giammattei, G. Giannini, S. Giusepponi, R. Guadagni, G. Guarnieri, A. Italiano, A. Mariano, G. Mencuccini, C. Mercuri, S. Migliori, P. Ornelli, S. Pecoraro, A. Perozziello, A. Petricca, D. Piccinelli, S. Pierattini, S. Podda, F. Poggi, G. Ponti, A. Quintiliani, A. Rocchi, C. Scio, F. Simoni. 187