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High Performance Computing on CRESCO infrastructure: research activities and results 2017

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High Performance Computing on

CRESCO infrastructure:

research activities and results 2017

Italian National Agency for New Technologies,

Energy and Sustainable Economic Development

December 2017

High Performance Computing on CRESCO infrastructure: research activities and results 2017

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High Performance Computing on CRESCO Infrastructure: research activity and results 2017

Contributions provided by a selection of users of the CRESCO infrastructure

Scientific Editor: Marcello Galli, ENEA, DTE-ICT-HPC, Bologna Research Centre Acknowledgements: We wish to thank Gianclaudio Ferro for providing the Reporter system (http://hdl.handle.net/10840/5791) to collect contributions and to build the Volume

Cover: Amedeo Trolese, ENEA, DTE-Rete, Frascati Research Centre ISBN: 978-88-8286-373-9

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Contents

1. Foreword 5

2. Sensitivity of stomatal conductance to soil moisture: implications for tropospheric ozone

A.Anav, A.De Marco 6

3. Detection of TDNA insertions in Chlamydomonas reinhardtii after transformation mediated by Agrobacterium and electroporation

P.Mini, O.C.Demurtas, S.Valentini, P.Pallara, G.Aprea, P.Ferrante, G.Giuliano 9 4. Ab initio optical properties study of metal decorated tetramerized pyridinic graphene

F.Buonocore, O.Pulci, N.Lisi 12

5. Spatial disaggregation of residential wood combustion emission using different proxy and inventory nuts: sensitivity study

M.Adani, G.Briganti, A.Cappelletti, L.Ciancarella, I.D'Elia, M.D'Isidoro, M.Mircea,

A.Piersanti 18

6. Dynamics of poly(2-vinylpyridine) chains close to silica nanoparticles in nanocomposite system.

S.Caputo, A.Pizzirusso, A.De Nicola, G.Munao', G.Donati, Y.Zhao, G.Milano 22 7. Study of transport of runaway electrons in the presence of MHD perturbations with the Hybrid MHD Gyrokinetic code.

A.Casolari, S.Briguglio, G.Vlad 26

8. Code parallelization of the optimisation for the local transport's electrification.

G.Chiapparo, M.Celino 30

9. Neutronic Transport Analysis through openings in in-vessel components in DEMO.

A.Colangeli, D.Flammini, F.Moro, R.Villari 35

10. Monte Carlo simulation supporting safety studies of PWR’s and irradiation tests in nuclear research reactors.

P.Console Camprini, K.W.Burn 39

11. Atomistic Model of Mesoporous Organosilica Materials.

A.De Nicola, A.Pizzirusso, Y.Zhao, G.Milano 44

12. Enhanced steam methane reforming simulation by means of the computational particle fluid dynamics (CPFD) method.

A. Di Nardo, G.Calchetti, S.Stendardo 50

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12. Enhanced steam methane reforming simulation by means of the computational particle fluid dynamics (CPFD) method.

A. Di Nardo, G.Calchetti, S.Stendardo 50

13. Neutronics Studies for the Novel Design of Lower Port in DEMO.

D.Flammini, A.Colangeli, F.Moro, R.Villari 54

14. Modeling of energetic particle driven instabilities using hybrid magnetohydrodynamics-gyrokinetic codes.

S.Briguglio, G.Fogaccia, G.Vlad, T.Wang 58

15. A First Numerical Experiment of High-Pressure Methane Oxy-Combustion in a Supercritical CO2 Environment.

E.Giacomazzi, D.Cecere, N.Arcidiacono, F.R. Picchia 65 16. A CFD simulation of a full-scale U-OWC breakwater.

L.Gurnari, F.Filianoti, S.Camporeale, M.Torresi, F.Scarpetta 69 17. Ab-initio molecular dynamics study of c-Si/a-Si:H interface.

M.Gusso, M.Celino, S.Giusepponi, P.Czaja, U.Aeberhand 73 18. Dynamical phase transitions in dissipative strongly-interacting atomic ensembles.

C.Perez-Espigarez, I. Lesanovsky, J.P. Garrahan, R.Gutierrez 77 19. Monte Carlo modeling of d-t neutron generator: improvement and experimental

validation of a MCNPX input deck.

L.Lepore, G.Gandolfo 81

20. Dependence on pseudo-potentials of ab-initio molecular dynamics symulations of high temperature GeO2.

G.Mancini, M.Celino, A.Di Cicco, E.Covino 89

21. First principle surface conductivity and susceptibility of monolayer TMDs.

M.Marsili, J.D.Elliot, O.Pulci 94

22. Study of advanced configurations on tokamak EAST with the EMC3-EIRENE code.

C.Meineri 99

23. The ITER radial neutron namera in-port system: nuclear analyses in support of its design development.

F.Moro, B.Esposito, D.Marocco, S.Podda, D.Flammini, A.Colangeli, R.Villari, 103 24. Effective interactions in polymer nanocomposites.

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24. Effective interactions in polymer nanocomposites.

G.Munao', A.Pizzirusso, A.De Nicola, S.Caputo, G.Donati, Y.Zhao, G.Milano 107 25. Air quality modeling for assessment of health risks from industrial facilities. A study

on a new-generation coal-fired power plant.

A,Piersanti, M.Adani, G.Briganti, A.Cappelletti, L.Ciancarella, G.Cremona, M.D'Isidoro,

C.Lombardi, F.Pacchierotti, F.Russo, M.Spano', R.Uccelli, L.Vitali 112 26. Calculation of beam quality correction factors for reference dosimetry in radiotherapy

photon beams.

M.Pimpinella, L.Silvi, M.Pinto 117

27. Free energies in TX-100/DPPC bilayers.

A.Pizzirusso, G.Munao', S.Caputo, G.Donati, A.De Nicola, Y.Zhao, G.Milano 121 28. SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.

P.Procacci 126

29. Validation campaign of neutronic codes for LFR systems on the CRESCO HPC infrastructure.

M.Sarotto, G.Grasso 133

30. Emergent explosive synchronization in adaptive complex networks.

V. Avalos-Gaytan, J.A.Almendral, I.Leyva, I.Sedina Nadai, S.Boccaletti 137 31. The regional earth system sodel RegESM:Design and evaluation over the

MED-CORDEX domain during the ERA-interim period 1980-2012.

M.V.Struglia, S.Calmanti, A.Carillo, A.Dell'Aquila, E.Lombardi, G.Pisacane, G.Sannino,

U.Turuncoglu 142

32. Air quality modelling at the urban scale: the PMSS modelling system applied to a case study in modena within the CRESCO-HPC environment.

M.G.Villani, F.Russo, L.Vitali, M.Adani, L.Ciancarella, A.Piersanti 146 33. Neutronic analysis for the design and integration of EC launcher in DEMO

R.Villari, D.Trombetta, F.Moro, D.Flammini, A.Colangeli 151 34. Employing carbon nanotubes electrical properties to build

new intelligent materials.

Y.Zhao, G.Donati, A.De Nicola, A.Pizzirusso, G.Munao', S.Caputo, G.Milano 156 35. The Franck-Condon effect on BT2N spectra: single and double molecule light

absorption.

G.Zollo, F,Gala 161

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35. The Franck-Condon effect on BT2N spectra: single and double molecule light absorption.

G.Zollo, F,Gala 161

36. Coevolutionary Dynamics of Rock-Paper-Scissors Games with Three-agent Interactions

F.Palombi, S.Ferriani ,S.Toti 173

37. CRESCO6: technical specifications and benchmarks.

The CRESCO ICT team. 179

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