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Simulation of directed self-assembly of nanocrystals


The aim of the proposed research is to use novel Monte Carlo simulation techniques in order to gain insight into the factors that control the nucleation and growth of crystals of charged nano-colloids. Recent experiments (Shevchenko et al, Nature 439, 55(2006)) have shown that it is possible to grow a wealth of different crystal structures from binary mixtures of charged nano-colloids. However, the factors that determine which crystals will grow and which ones will remain microscopic in size are, at present, not understood. It is clear that both the charge and the size ratio of the nano-colloids plays a role. We aim to use a combination of different simulation techniques to predict the stability and nucleation barrier of such nano-colloidal crystals. Understanding these factors is important because nano-particle crystals can find applications in nanoelectronics, plasmonics, high-density data storage, catalysis, and biomedical materials. In our study, we will developed suitable models for the interaction between the nano-colloids. Subsequently, we will use a combination of various computational schemes (umbrella sampling, parallel tempering, forward flux sampling), to compute the barrier that determines the rate of crystal nucleation and the free energy of possible (meta)stable intermediates.

Field of science

  • /engineering and technology/nanotechnology/nano-materials/nanocrystal
  • /engineering and technology/nanotechnology
  • /engineering and technology/materials engineering/crystals
  • /engineering and technology/nanotechnology/nanoelectronics

Call for proposal

See other projects for this call

Funding Scheme

MC-IEF - Intra-European Fellowships (IEF)


Trinity Lane The Old Schools
CB2 1TN Cambridge
United Kingdom
Activity type
Higher or Secondary Education Establishments
EU contribution
€ 160 658,97
Administrative Contact
Dawn Barker (Ms.)