From predictive modelling to machine learning and reverse engineering of colloidal self-assembly

Marjolein Dijkstra*, Erik Luijten

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

45 Scopus citations


An overwhelming diversity of colloidal building blocks with distinct sizes, materials and tunable interaction potentials are now available for colloidal self-assembly. The application space for materials composed of these building blocks is vast. To make progress in the rational design of new self-assembled materials, it is desirable to guide the experimental synthesis efforts by computational modelling. Here, we discuss computer simulation methods and strategies used for the design of soft materials created through bottom-up self-assembly of colloids and nanoparticles. We describe simulation techniques for investigating the self-assembly behaviour of colloidal suspensions, including crystal structure prediction methods, phase diagram calculations and enhanced sampling techniques, as well as their limitations. We also discuss the recent surge of interest in machine learning and reverse-engineering methods. Although their implementation in the colloidal realm is still in its infancy, we anticipate that these data-science tools offer new paradigms in understanding, predicting and (inverse) design of novel colloidal materials.

Original languageEnglish (US)
Pages (from-to)762-773
Number of pages12
JournalNature materials
Issue number6
StatePublished - Jun 2021

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Chemistry(all)
  • Materials Science(all)


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