Massimo Celino

Massimo Celino
ENEA | ENEA · Energy Technology Department, ICT Division

PhD

About

141
Publications
13,356
Reads
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1,769
Citations
Additional affiliations
July 2015 - present
ENEA
Position
  • Researcher
Description
  • Computational Materials Science, High Performance Computing technologies, Open Data science
October 2012 - June 2017
University Sapienza
Position
  • Professor (Associate)
Description
  • Physics courses
October 1999 - December 2002
CNRS
Position
  • PhD Student
Education
October 1999 - December 2002
University Louis Pasteur
Field of study
  • Condensed Matter Physics

Publications

Publications (141)
Article
The injection of high-speed cryogenic pellets made of frozen hydrogen-isotopes, represents to date the most effective method to fuel magnetically confined thermonuclear fusion plasmas. Moreover, the injection of very large pellets composed of cryogenic solid of some suitable impurity (typically a noble-gas such as H2, Ne, or H2/Ne, D2/Ne mixtures),...
Article
The need to develop new energy storage technology has led to deeper investigation into materials science to produce highly efficient batteries, primarily the lithium ion battery. The importance of electrodes in such devices has led to the reemergence of silicon nanowires (Si NWs) at the forefront of materials study—in this context, as an energy sto...
Article
Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, whil...
Article
Full-text available
With the continued digitization of the energy sector, the problem of sunken scholarly data investments and forgone opportunities of harvesting existing data is exacerbating. It compounds the problem that the reproduction of knowledge is incomplete, impeding the transparency of sciencebased targets for the choices made in the energy transition. The...
Chapter
Thermal control is a key aspect of large-scale HPC centers, where a large number of computing elements is employed. Temperature is directly related to both reliability, as excessing heating of components leads to a shorter lifespan and increased fault probability, and power efficiency, since a large fragment of power is used in the cooling system i...
Conference Paper
Full-text available
The microscopic mechanisms of transport and recombination mechanisms in silicon heterojunction solar cells are still poorly understood. The purpose of the present work is to understand the transport mechanisms underlying photovoltaic devices based on silicon heterojunction technology by simulating at atomistic resolution amorphous-crystalline heter...
Preprint
Full-text available
With the continued digitization of the energy sector, the problem of sunken scholarly data investments and forgone opportunities of harvesting existing data is exacerbating. It adds to the problem that the reproduction of knowledge is incomplete, impeding the transparency of science-based evidence for the choices made in the energy transition. We c...
Article
Full-text available
The principles of Findability, Accessibility, Interoperability, and Reusability (FAIR) have been put forward to guide optimal sharing of data. The potential for industrial and social innovation is vast. Domain-specific metadata standards are crucial in this context, but are widely missing in the energy sector. This report provides a collaborative r...
Conference Paper
Full-text available
To achieve high performance and high energy efficiency on near-future exascale computing systems, three key technology gaps needs to be bridged. These gaps include: energy efficiency and thermal control; extreme computation efficiency via HW acceleration and new arithmetics; methods and tools for seamless integration of reconfigurable accelerators...
Article
Full-text available
The thermodynamic stability of hydroxylated graphane, that is, fully sp3 graphene derivatives coordinated with −H and −OH groups, has been recently demonstrated by ab initio calculations. Within the density functional theory approach, we investigate the electronic property modifications of graphane by progressive hydroxylation, that is, by progress...
Conference Paper
In the silicon heterojunction solar cells, intrinsic hydrogenated amorphous silicon a-Si:H is used to passivate the crystal silicon c-Si surface to suppress the electrical losses at interfaces and to keep ultralow contact resistivity for the selective transport of one type of carrier only. We use ReaxFF (Reactive Force Field) molecular dynamics to...
Article
The surface of nanowires is a source of interest mainly for electrical prospects. Thus, different surface chemical treatments were carried out to develop recipes to control the surface effect. In this work, we succeed in shifting and tuning the semiconductivity of a Si nanowire-based device from n- to p-type. This was accomplished by generating a h...
Article
Full-text available
Laser-driven proton acceleration, as produced during the interaction of a high-intensity (I > 1 × 10¹⁸ W/cm²), short pulse (<1 ps) laser with a solid target, is a prosperous field of endeavor for manifold applications in different domains, including astrophysics, biomedicine and materials science. These emerging applications benefit from the unique...
Conference Paper
Full-text available
Laser-driven proton acceleration, as pro-duced during the interaction of a high-intensity (I>10^18W/cm^2), short pulse (<1ps) laser with a solid target, is a prosperous field of endeavor for manifold applica-tions in different domains, including astrophysics, biomedicine and materials science.These emerging applications benefit from the unique feat...
Conference Paper
Full-text available
The acceleration of protons using ultra-intense (I>10^18 W/cm^2) short pulse duration (<1 ps) lasers, is a growing field of interest, in particular since their short bunch duration and their very intense and localized heating properties are perfectly suited for studies in warm dense matter or material science. In this letter we use laser-accelerate...
Article
Full-text available
We use ab initio molecular dynamics to generate realistic a-Si:H/c-Si interface structures with very low defect-state density by performing a high-temperature annealing. Throughout the annealing, we monitor the evolution of the structural and electronic properties. The analysis of the bonds by means of the electron localization function reveals tha...
Article
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using ab initio molecular dynamics, where the larger structures are defect free, closely matching the experimental situati...
Article
This paper introduces a renewed gateway to ENEAGRID distributed computing resources named Fast Access to Remote Objects 2.0 (FARO 2.0). FARO 2.0 is a tool for application and desktop virtualization with a focus towards user experience (UX), providing trained as well as untrained users with a collection of centralized services that can be seamlessly...
Article
Full-text available
The solubilization mechanism of lipid membrane in presence of Triton X-100 (TX-100) is investigated at molecular resolution by Molecular Dynamics (MD) simulations. Thanks to the large time and length scales accessible by the hybrid particle-field formulation of the models here employed, the complex process of membrane solubilization has been studie...
Article
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using molecular dynamics. Density functional theory calculations are then applied to these configurations to obtain the el...
Conference Paper
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface and in bulk a-Si:H, in particular with respect to the impact of material inhomogeneities. The microscopic info...
Article
Full-text available
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface and in bulk a-Si:H, in particular with respect to the impact of material inhomogeneities. The microscopic info...
Article
Doping of MgH2 with transition metals and their oxides is well-known procedure to improve its hydrogen (de)sorption properties, namely to lower the temperature of desorption and to achieve the kinetics speedup. In order to assess the influence Ti and TiO2 doping has on H mobility and to characterize structurally and electronically observed differen...
Article
Full-text available
The silicon hetero-junction (SHJ) technology holds the current efficiency record of 25.6% for silicon-based single junction solar cells and shows great potential to become a future industrial standard for high-efficiency crystalline silicon (c-Si) cells. One of the main advantages of this concept over other wafer based silicon technologies are the...
Article
The low-density (LDA) to high-density (HDA) transformation in amorphous Ge at high pressure is studied by first-principles molecular dynamics simulations in the framework of density functional theory. Previous experiments are accurately reproduced, including the presence of a well-defined LDA-HDA transition above 8 GPa. The LDA-HDA density increase...
Article
Indications of the Cu2Zr Laves phase are observed in MD simulations of amorphous Cu64Zr36 upon isothermal holding just above the glass transition temperature. The structural evolution towards Cu2Zr is accompanied by an increase in the fraction of Cu-centered icosahedra, which demonstrates that a large icosahedral fraction does not just indicate str...
Article
A multiscale scheme is proposed and validated for Triton X-100 (TX-100), which is a detergent widely employed in biology. The hybrid particle field formulation of the model allows simulations of large-scale systems. The coarse-grained (CG) model, accurately validated in a wide range of concentrations, shows a critical micelle concentration, shape t...
Article
The interface of biological molecules with inorganic surfaces has been the subject of several recent studies. Experimentally some amino acids are evidenced to play a critical role in the adhesion and selectivity on oxide surfaces; however detailed information on how the water molecules on the hydrated surface are able to mediate the adsorption is s...
Article
Magnesium hydride is a very promising material for solid-state hydrogen storage. However, some drawbacks have to be overcome to use it in real applications. The use of catalysts is a viable solution to lower the desorption temperature and increase the overall kinetics. An accurate model has been developed to study the mechanism of action of the cat...
Article
Full-text available
The corrosion of structural materials used in fast nuclear reactor design is a current major problem. It is due to the use of liquid metal as a coolant candidate in the heat transfer system. The liquid metal as lead-bismuth eutectic was found to make high corrosion to structural material as steel. One of the solutions of this problem is to inject s...
Article
Full-text available
Arg, Lys and Asp amino acids are known to play a critical role in the adhesion of RKLPDA engineered peptide on the (101) surface of the titania anatase phase. To under- stand their contribution to the peptide adhesion, we have considered the relevant charge states due to protonation (Arg and Lys) or deprotonation (Asp) occurring in neutral water so...
Article
The characterization of self-diffusion in MgO grain boundaries is a materials science problem of general interest, being relevant to the stability and reactivity of MgO layers in artificial nanostructures as well as to the understanding of mass transport and morphological evolution in polycrystalline metal oxides which are employed in many technol...
Article
Both mechanical and structural properties of bcc crystal tungsten in presence of mono and divacancy defects has been investigated by using accurate first-principles total energy methods based on density functional theory. A model for tungsten containing a concentration of vacancies of about 2% and 4% has been developed and used to compute the maxim...
Article
The presence of superclusters based on Cu-centered icosahedra was studied via classical molecular dynamics simulations in Cu64Zr36 metallic glass. Medium-range order was identified by determining the nearest-neighbor histogram and bond-angle distribution of superclusters. A heterogeneous distribution of icosahedra was observed while other common cl...
Article
Corrosion of structural materials in high temperature molten lead-bismuth eutectic is a major problem for design of PbBi cooled reactor. One technique to inhibit corrosion process is to inject oxygen into coolant. In this paper we study and focus on a way of inhibiting the corrosion of iron using molecular dynamics method. For the simulation result...
Chapter
Full-text available
We employ ab-initio molecular dynamics simulations to study the atomic structure of amorphous germanium. The preparation of an amorphous Ge numerical sample is performed by cooling down from the liquid phase. Calculated structural and thermal properties of the amorphous phase result in good agreement with experimental data. This is a necessary step...
Article
Full-text available
Presence and significance of fivefold configurations in liquid metals are investigated by combining x-ray absorption spectroscopy and computer simulations (molecular dynamics and reverse Monte Carlo) in liquid and undercooled liquid nickel. We show that icosahedral short-range ordering (ISRO), probed by common-neighbor (CNA) and spherical invariant...
Article
In this work molecular simulations are used to probe the gas adsorption properties of amorphous chalcogenide nanopores. A realistic atom-scale model, derived by first-principles calculations, of glassy chalcogenide surface is considered for the present study. Nitrogen adsorption and condensation at 77 K in pores of different widths are simulated fo...
Article
Corrosion property of iron in high temperature stagnant liquid lead has been studied using molecular dynamics method. The method was used to predict the limit values of the injected oxygen into the liquid lead for maximum corrosion inhibition of iron. It is from experimental results, in order to inhibit the corrosion at possible lowest rate then a...
Article
Hydrogen desorption from hydride matrix is still an open field of research. Extensive, density functional theory based, ab-initio molecular dynamics simulations of MgH2–Mg interface catches the atomic level structural mechanism leading to hydrogen desorption. The numerical model estimates the desorption temperature for an interface with Fe catalyst...
Article
Full-text available
The structure of glassy GeS2 is studied in the framework of density functional theory, by using a fully self-consistent first-principles molecular dynamics (FPMD) scheme. A comparative analysis is performed with previous molecular dynamics data obtained within the Harris functional (HFMD) total energy approach. The calculated total neutron structur...
Chapter
Full-text available
The consideration of protein molecules as graphs whose nodes and edges are respectively the aminoacid residues and the non covalent contacts between them permits to develop very effective models of protein behavior. The network paradigm not only allows for a drastic reduction of the amount of information needed to represent a protein 3D structure,...
Article
In this work total and partial density of states were calculated for small single wurtzite CdS nanoparticle, quantum dots, with diameter below 2 nm, performing DFT pseudopotentials calculations with generalized gradient approximation. The cluster was previously heated at different temperatures ranging from 100 to 600 K-, by means of Car-Parrinello...
Article
We analyze from a computational viewpoint the conformational and dynamical properties of the interesting oligopeptide that is reported to bind specifically to titania surfaces. First-principles simulations based on Density Functional Theory (DFT) and classical Molecular Dynamics (MD) are carried out to investigate both the structure and the stabili...
Article
Full-text available
The upper threshold of hydrogen adsorption in Li-doped and hydrogenated carbon nanotube densely packed arrays is calculated to check the ability of such systems to fulfill the target indicated by the United States Department of Energy (DOE). To this aim, model potential parameters have been obtained by Density Functional Theory and have been used t...
Article
The ideal tensile strength in the [0 0 1] direction of bcc crystal tungsten and its alloys (W–Re, W–Ta and W–V) has been investigated by using first-principles total energy method based on the density functional theory. Crystalline tungsten containing a single substitutional defect (concentration of defects about 2%) has been characterized in terms...
Article
The current magnetic confinement nuclear fusion power reactor concepts going beyond ITER are based on assumptions about the availability of materials with extreme mechanical, heat, and neutron load capacity. In Europe, the development of such structural and armour materials together with the necessary production, machining, and fabrication technolo...
Chapter
Full-text available
The author is member of the ETP EUMAT Editoring Team and Steering Commitee since 2004
Article
Full-text available
Hydrogen desorption from hydride matrix is still an open field of research. By means of accurate first-principle molecular dynamics (MD) simulations an Mg–MgH2 interface is selected, studied and characterized. Electronic structure calculations are used to determine the equilibrium properties and the behavior of the surfaces in terms of structural d...
Article
In this present work, we report numerical results of iron (cladding) corrosion study in interaction with lead-bismuth eutectic coolant of advanced nuclear reactors. The goal of this work is to study how the oxygen can be used to reduce the corrosion rate of cladding. The molecular dynamics method was applied to simulate corrosion process. By eval...
Article
A single wurtzite phase of cadmium sulfide cluster is investigated by ab-initio molecular dynamics simulations at different temperatures, ranging from 100 K to 600 K. In this study we propose a possible procedure to characterize the CdS quantum dots system by means of molecular dynamics calculations using a standard Car-Parrinello scheme. In order...
Article
Density Functional Theory computations are useful tools in the study of materials behaviour in presence of Hydrogen, and can be a valid help in the analysis of Hydrogen production processes and storage. In the present paper this technique is applied to Tantalum, a possible material for the realization of membranes for Hydrogen purification, resista...
Article
Full-text available
A set of oxide and chalcogenide tetrahedral glasses is investigated using molecular dynamics simulations. We show that the changes in the Ge composition affect mostly bending around germanium in binary Ge-Se systems, leaving Se-centered bending almost unchanged. In contrast, the corresponding Se twisting (quantified by the dihedral angle) depends o...
Article
Full-text available
Silicon nitride (Si3N4) has a wide range of engineering applications where its mechanical and electronic properties can be effectively exploited. In particular, in the microelectronics field, the amorphous silicon nitride films are widely used as charge storage layer in metal-alumina-nitrideoxide nonvolatile memory devices. Atomic structure of amor...
Article
The stability of undercooled simple metals is still an intriguing problem for materials science and technology. There is not consensus on the role played by the icosahedral short range order during undercooling. The scenario is even less clear for undercooled metals under external pressure. Extensive molecular dynamics simulations, based on an empi...
Article
Hydrogen desorption from hydride matrix is still an open field of research. Extensive abinitio molecular dynamics simulations are performed to characterize the desorption process at the interface MgH2-Mg. The numerical model succesfully repoduces the experimental desorption temperature for the hydride with and without Fe catalyst. Formation energie...
Article
Full-text available
A set of oxide and chalcogenide tetrahedral glasses are investigated using molecular dynamics simulations. It is shown that unlike stoichiometric selenides such as GeSe$_2$ and SiSe$_2$, germania and silica display large standard deviations in the associated bond angle distributions. Within bond-bending constraints theory, this pattern can be inter...
Article
Magnesium is one of the most promising materials for hydrogen storage due to its high capacity and low cost. Unfortunately, practical applications are for the moment limited by the slow kinetics and the high operating temperature. Nanostructuring magnesium hydride MgH2, generally by ball milling, introduces plastic deformations and catalysts that h...
Article
There is not a wide consensus on the role played by the icosahedral short range order on the stability of undercooled simple metals. The scenario is even less clear for undercooled metals under external pressure. Classical molecular dynamics simulations are performed to explain experimental results recently obtained on liquid and undercooled liquid...
Article
A first-principles pseudopotential method is used to investigate the structural and elastic properties of ScAs and ScSb in their ambient B1(NaCl) and in high pressure B2 (CsCl) phases and phonon structures at zero and close to phase transition pressure. The calculated lattice constants, static bulk modulus, first order pressure derivative of the bu...