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. Sutrisnoand 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
