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Modelling nanoscale properties

Mogadalai Gururajan's picture

In an inaugural article in the latest issue of PNAS, George C Schatz writes on Using theory and computation to model nanoscale properties. Here is the abstract of the article:

  • This article provides an overview of the use of theory and computation to describe the structural, thermodynamic, mechanical, and optical properties of nanoscale materials. Nanoscience provides important opportunities for theory and computation to lead in the discovery process because the experimental tools often provide an incomplete picture of the structure and/or function of nanomaterials, and theory can often fill in missing features crucial to understanding what is being measured. However, there are important challenges to using theory as well, as the systems of interest are usually too large, and the time scales too long, for a purely atomistic level theory to be useful. At the same time, continuum theories that are appropriate for describing larger-scale (micrometer) phenomena are often not accurate for describing the nanoscale. Despite these challenges, there has been important progress in a number of areas, and there are exciting opportunities that we can look forward to as the capabilities of computational facilities continue to expand. Some specific applications that are discussed in this paper include: self-assembly of supramolecular structures, the thermal properties of nanoscale molecular systems (DNA melting and nanoscale water meniscus formation), the mechanical properties of carbon nanotubes and diamond crystals, and the optical properties of silver and gold nanoparticles.

The paper is meant to be an overview of theoretical methods used in the study of properties of nanomaterials. It also indicates the need for using diverse theoretical methods in these studies, and the problems associated with putting together theories of different length and time scales.

As the introduction of the article itself indicates, though not detailed in its description of theories, it might still be a good starting point (with 86 references):

  • This paper will not go into the details of any of the theories that underlie each method. Instead, we hope that, by providing physically motivated examples of the application of these theories, the readers will see how these work and how theory can play a useful role despite the present limitations. The original literature can be consulted for further details.

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