Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies

Qiang Cui*, Rigoberto Hernandez, Sara E. Mason, Thomas Frauenheim, Joel A. Pedersen, Franz Geiger

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

54 Scopus citations


For assistance in the design of the next generation of nanomaterials that are functional and have minimal health and safety concerns, it is imperative to establish causality, rather than correlations, in how properties of nanomaterials determine biological and environmental outcomes. Due to the vast design space available and the complexity of nano/bio interfaces, theoretical and computational studies are expected to play a major role in this context. In this minireview, we highlight opportunities and pressing challenges for theoretical and computational chemistry approaches to explore the relevant physicochemical processes that span broad length and time scales. We focus discussions on a bottom-up framework that relies on the determination of correct intermolecular forces, accurate molecular dynamics, and coarse-graining procedures to systematically bridge the scales, although top-down approaches are also effective at providing insights for many problems such as the effects of nanoparticles on biological membranes.

Original languageEnglish (US)
Pages (from-to)7297-7306
Number of pages10
JournalJournal of Physical Chemistry B
Issue number30
StatePublished - Aug 4 2016

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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