Publications de Alessandro Curioni

Key/Value-enabled Flash Memory for Complex Scientific Workflows with On-line Analysis and Visualization

Felix Schürmann, Stefan Eilemann, Alessandro Curioni, Peter Morjan, Blake Fitch, Bernard Metzler, Lars Schneidenbach, Ralph Bellofatto, Peter Kaltstein

Scientific workflows are often composed of compute-intensive simulations and data-intensive analysis and visualization, both equally important for productivity. High-performance computers run the compute-intensive phases efficiently, but data-intensive pro ...

Ieee2016

Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface adsorbate i ...

Amer Chemical Soc2014

Rebasing I/O for Scientific Computing: Leveraging Storage Class Memory in an IBM BlueGene/Q Supercomputer

Miguel Angel Gila Arrondo, Felix Schürmann, Davide Tacchella, Pramod Shivaji Kumbhar, Alessandro Curioni, John Anthony Biddiscombe, Fabien Jonathan Delalondre, Peter Morjan, Blake Fitch, Lars Schneidenbach

Storage class memory is receiving increasing attention for use in HPC systems for the acceleration of intensive IO operations. We report a particular instance using SLC FLASH memory integrated with an IBM BlueGene/Q supercomputer at scale (Blue Gene Active ...

Springer2014

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density-functional-theory based calculations of two single-walled carbon nanotubes of different chirality settle open issues on the sidewall chemisorption of atomic oxygen at low concentrations. Ether groups are the thermodynamically favored configurations ...

Amer Chemical Soc2013

Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial configur ...

2012

Large-Scale Simulations of a-Si:H: The Origin of Midgap States Revisited

Wanda Andreoni, Alessandro Curioni

Large-scale classical and quantum simulations are used to generate a-Si: H structures. The bond-resolved density of the occupied electron states discloses the nature of microscopic defects responsible for levels in the gap. Highly strained bonds give rise ...

2011

Adsorption of low-molecular-weight molecules on the surface of a sodium smectite clay: an ab initio study

John Christopher Plummer, Wanda Andreoni, Pascal Clausen, Alessandro Curioni

We present a study of the adsorption of single molecules of volatiles, such as water, ethanol, ethyl acetate, pyridine, toluene, and n-octane, on the dry surface of a smectite clay using a series of calculations based on density functional theory. Our clay ...

2009