K - Multiscale modeling of nanoalloys and metal-based nanohybrids

Symposium organizers (click here to contact us)

Riccardo Ferrando (University of Genoa, Italy)
Roy L. Johnston (University of Birmingham, UK)
Nils Warnken (University of Birmingham, UK)

Symposium description

Alloy nanoparticles (often referred to as nanoalloys) and metal-based nanohybrids (being metal/metal, metal/oxide, metal/semiconductor or metal/carbon nanoparticles) offer the possibility of integrating multiple properties within a single nanoparticle. This feature is very interesting for a growing number of technological applications in different fields such as catalysis, plasmonics, data storage and biomedicine, to cite but a few.

The properties of nanoalloys and nanohybrids depend in a complex way on size, geometric structure, composition and ordering of the constituent elements. This complexity implies that properties are highly tunable, at the same time posing difficult challenges in modeling, and on the experimental side, on controlled synthesis and subsequent characterization. These challenges are better tackled by close collaboration between modeling and experimental groups.

Typical size scales in these systems range from a few to a ~10⁹ atoms, whereas time scales range from the femtoseconds of electronic transitions, to the days or months of nanoparticle ageing. Several different computational tools are thus necessary, such as DFT and TDDFT electronic structure calculations, atomistic modeling, lattice models, continuum Cahn-Hilliard, phase-field and thermodynamic CALPHAD modeling.

The scope of this symposium is to bring together top-level scientists in the modeling of nanoalloys and metal-based nanohybrids, to present results on the different aspects of modeling and to discuss the integration of the different techniques. The validation of computational results requires comparison with experiments. To this end, experimentalists in the fields of synthesis and characterization are encouraged to take part in the symposium.

Possible topics of interest include but are not limited to:

• Methodological development in theory and experiment
• From gas phase to supported nanoalloys and nanohybrids
• Sub-nano and nanometre scale modeling
• Meso- and micro-meter modeling

Invited speakers 

• Christine Mottet (CINaM/CNRS, Marseille, France)
  Ordering and surface segregation in miscible Nanoalloys : cases of Co-Pt, Pd-Au and Pd-Pt

• Konstantin Neyman (ICREA & Universitat de Barcelona, Spain)
  Efficient in-silico design of nanoalloys for catalysis and beyond

• Richard Palmer (University of Birmingham, UK)
  Experimental atomic arrangements in size-selected clusters - a benchmark for nanoscale modelling

• Tejs Vegge (DTU Lyngby, Denmark)
  Computational design of nanoalloys using DFT calculations, genetic algorithms and machine learning