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Research interests

I am interested in a broad range of systems and phenomena. Concerning the research within the group, I’m focusing on interfacial phenomena at the small scale. The vague word “small” has been used on purpose as it is not yet clear the relation between the size and the phenomena I work on. Examples of these phenomena are the wetting of textured surfaces, non-equilibrium evolution at the interface between different phases, etc. These phenomena are of fundamental and applicative interest. Controlling the wetting of a surface, and the associated slippage properties, might allow reducing drag in naval applications, but also develop novel materials for body implants, etc. 

 Another subject I’m interested in are materials for solar cells applications. During the last years I collaborated with Prof. Graetzel and Prof Roethlisberger of the EPFL (CH) to discover new hybrid perovskite for 3rd generation solar cells (see Some recent results in this field are reported in the publications listed below  


Work experience 

11/2013-12/2015 Scientist at the Ecole Polytechnique Fédérale de Lausanne. 
1/2002 – 10/2013 Permanent staff member, Materials Science group, CASPUR Supercomputing centre, now CINECA (institutions merged). 
5/2011 – 10/2012 Marie Curie Fellow at the University College Dublin. 
9/2009 – 4/2011 Research fellow of the “Advanced Molecular Simulation” Lab at the University College Dublin. 
Oct. 2007 After a public selection, he was offered a position at the Daresbuty Laboratory (UK) in the group of Professor W. Smith (not taken) 
2001 Postdoctoral fellow, Materials Science group, CASPUR 
1-3/2001 Visiting Researcher of Prof. R. Car, Dept. of Chemistry at the Princeton University, Princeton, NJ (USA). 
3/1999-2/2000 Visiting PhD Student of Prof. M. Parrinello at the Max-Planck-Institute für Festkörperforschung, Stuttgart (DE).  
1994-1996 Undergraduate Lab. Assistant to the course of “Physical Chemistry” – Prof. Caminiti, Dept. Of Chemistry, University “La Sapienza”, Roma (IT).

Funded/awarded projects

2014 Selected for the second phase of FP7-PEOPLE-2013-CIG (waiting for a final decision) 
2014 Section Editor of the Encyclopedia of Nanotechnology, Springer 
2012 Ireland’s Champion of EU research 
2011 EC FP7 IEF individual fellowship 
2012-2013 Guest Editor of Molecular Physics for a Special Issue in Honour of Giovanni Ciccotti 70’s Birthday 
2011 - Member of the board of the PhD School of engineering of the “Sapienza” University, Rome (IT) 
2006-2009 Coordinator of the European Science Foundation Forward Look “European Computational Science: The Lincei Initiative: from computers to scientific excellence”. 
• Member of the board of the Doctoral School in mechanical and aerospace engineering, University of Rome “Sapienza” (IT) 
• Marie Curie IntraEuropean Fellowship (FP7-PEOPLE-2009-IEF) project “SimDepro: Deprotonation of organic molecules in solution by ab-initio MD and rare events simulation techniques.” 
• Senior partner of the Italian Minister of Higher Education FIRB 2010 project “Clatrhrates hydrates and non-hydrates: multifunctional materials for energy applications. Modeling of the crystallization and diffusion processes connected with their technological applications.”, grant no. RBFR10ZUUK, 
 • Partner of the Science Foundation Ireland PI-GRANT project “Advanced Molecular Simulations”, No. 08-IN.1-I1869, 
 • Partner of the Istituto Italiano di Tecnologia SEED project “SIMBEDD - Advanced Computational Methods for Biophysics, Drug Design and Energy Research.” 
 • 2010: EC-DECI-DEISA computational grant, ~2Mh 
• 2009-2014: Two class A and five class C computational grants form the Irish Centre for High-End Computing, for a total of more than 5Mh. 
• Partner of two EC-PRACE: CINECA (IT) 3/2015-3/2016 - ~ 30Mh, and LRZ (DE), 9/2014-9/2015 - 17Mh, 

• Organizer of workshops, summer schools and networking activities funded by several Italian and international institutions: 
2008 “Progress in simulating activated processes”, Valle Capore (Rome, IT), 26-30 May 
2008. Funded by the Marie-Curie MolSimu project and CECAM. 
 2008 CECAM workshop “standardization and databasing of classical and ab-initio atomistic simulations”, ETH, Zurich (CH), 18-19 September 2008. 
 2010 “Simulations and experiments on Materials for Hydrogen Storage”, Dublin (IE), 11-13 October 2010, funded by the ACAM-CECAM centre 
2013 “Five pieces and a do in computational physics, chemistry, biology, mathematics and engineering”, Rome (IT), 18-20 December 2013 
 2012-2013 “Binding free energy and kinetics: computation meets experiments”, Genova (IT), 10th-12th June 2014 
2014 CECAM Workshop and “La Sapienza” Conference “Superhydrophobicity, bubble stability, and heterogeneous nucleation”, Rome (IT), 25th-27th June 2014

Selected Publications
  • M. Amabili, A. Giacomello, S. Meloni, C.M. Casciola. Collapse of superhydrophobicity on nanopillared surfaces. Physical Review Fluids, in press
  • M. Amabili, A. Giacomello, S. Meloni, C.M. Casciola. "Intrusion and extrusion of a liquid on nanostructured surfaces", Journal of Physics: Condensed Matter, 29(1), 014003 (2017)
  • S. Meloni, A. Giacomello, C.M. Casciola "Focus Article: Theoretical aspects of vapor/gas nucleation at structured surfaces", Journal of Chemical Physics, 145, 211802 (2016)
  • Dar M. I., Jacopin G., Simone Meloni*, Mattoni A., Arora N., Boziki A., Zakeeruddin S. M., Röthlisberger U., Graetzel M., “Origin of unusual bandgap shift and second emission peak in organic-inorganic lead halide perovskites”, Science Advances 2, e1601156 (2016)
  • Tress W., Beyer B., Ashari Astani N., Gao F., Meloni S., Rothlisberger S., “Extended charge-transfer states: the key to highly efficient organic solar cells”, J. Phys. Chem. Lett. 7, 3936 (2016)
  • Meloni S., Palermo G., Ashari Astani N., Grätzel M., Roethlisberger U., “Origin of band gap tunability of halide perovskites for solar cells applications” J. Mat. Chem. A 4, 15997 (2016)
  • “Unravelling the Salvinia paradox: design principles for submerged superhydrophobicity”, M. Amabili, A. Giacomello, S. Meloni, and C.M. Casciola, accepted for publication on Advanced Materials Interface, selected for the cover and Materials Views 
  • “Wetting mechanism of superhydrophobic surfaces: macroscopic model artifacts investigated by atomistic and continuum string calculations" Giacomello A. Meloni S.‡, Mueller M., Casciola C. M., J. Chem. Phys. 142, 104701 (2015) 
  • "Metastable wetting on superhydrophobic surfaces: continuum and atomistic views of the Cassie–Baxter/Wenzel transition", Giacomello A., Chinappi M., Meloni S., Casciola C. M.‡, Phys. Rev. Lett., 109, 226102 (2012) 
  • “Cassie-Baxter and Wenzel States on a Nanostructured Surface: Phase Diagram, Metastabilities, and Transition Mechanism by Atomistic Free Energy Calculations”, Giacomello A., Meloni S. ‡, Chinappi M., Casciola C. M., Langmuir, 28, 10764 (2012) 
  • Hysteresis in perovskite solar cells: indications for ionic vacancy migration from experiment and computational simulations”, S. Meloni, T. Moehl, W. Tress, M. Franckevičius, M. Saliba, Y.H. Lee, P. Ga3, M. K. Nazeeruddin, S. M. Zakeeruddin, U Rothlisberger, M. Graetze, in publication on Nature Communications 
  • “Entropic Stabilization of Mixed A-Cation ABX3 Metal Halide Perovskites for High Performance Perovskite Solar Cells”, Yi C., Luo J., Meloni S.*, Boziki A., Ashari-Astani N., Grätzel C, Zakeeruddin S. M., Röthlisberger U., and Grätzel M., in publication on Energy and Environmental Science (DOI: 10.1039/C5EE03255E) 
  • "Theory and methods for rare events", Bonella S. ‡, Meloni S. ‡, G. Ciccotti, Eur. Phys. J. B, 85, 97 (2012) – invited review article 
  • “Free Energies for Rare Events: Temperature Accelerated MD and MC” Meloni S.‡ and Ciccotti G., The European Physical Journal Special Topics, 10.1140/epjst/e2015-02418-7 (2015) 
  • “Clathrate hydrates nucleation mechanism by atomistic simultions”, Lauricella M., Meloni S.‡, English N. J., Peters B., Ciccotti G., J. Phys. Chem. C, 118, 22847 (2014)