Statistics, damned statistics and nanoscience – using data science to meet the challenge of nanomaterial complexity

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Abstract

Combining advances in digital technology and modern methods in statistics with a detailed understanding of nano-structure/property relationships can pave the way for more realistic predictions of nanomaterials performance.

Abstract

For many years dealing with the complexity of nanoscale materials, the polydispersivity of individual samples, and the persistent imperfection of individual nanostructures has been secondary to our search for novel properties and promising applications. For our science to translate into technology, however, we will inevitably need to deal with the issue of structural diversity and integrate this feature into the next generation of more realistic structure/property predictions. This is challenging in the field of nanoscience where atomic level precision is typically inaccessible (experimentally), but properties can depend on structural variations at the atomic scale. Fortunately there exists a range of reliable statistical methods that are entirely applicable to nanoscale materials; ideal for navigating and analysing enormous amount of information required to accurately describe realistic samples. Combined with advances in automation and information technology the field of data science can assist us in dealing with our big data, characterising our uncertainties, and more rapidly identifying useful structure/property relationships. Taking greater advantage of data-driven methods involves thinking differently about our research, but applied appropriately these methods can accelerate the discovery of nanomaterials that are optimised to make the transition from science to technology.

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Nanoparticle-mediated cellular response is size-dependent.

Wen Jiang, Betty Kim, James T. Rutka … (2008)

Nanostructures of different sizes, shapes and material properties have many applications in biomedical imaging, clinical diagnostics and therapeutics. In spite of what has been achieved so far, a complete understanding of how cells interact with nanostructures of well-defined sizes, at the molecular level, remains poorly understood. Here we show that gold and silver nanoparticles coated with antibodies can regulate the process of membrane receptor internalization. The binding and activation of membrane receptors and subsequent protein expression strongly depend on nanoparticle size. Although all nanoparticles within the 2-100 nm size range were found to alter signalling processes essential for basic cell functions (including cell death), 40- and 50-nm nanoparticles demonstrated the greatest effect. These results show that nanoparticles should no longer be viewed as simple carriers for biomedical applications, but can also play an active role in mediating biological effects. The findings presented here may assist in the design of nanoscale delivery and therapeutic systems and provide insights into nanotoxicity.

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Shape control of CdSe nanocrystals

Peng, Manna, Yang … (2000)

Nanometre-size inorganic dots, tubes and wires exhibit a wide range of electrical and optical properties that depend sensitively on both size and shape, and are of both fundamental and technological interest. In contrast to the syntheses of zero-dimensional systems, existing preparations of one-dimensional systems often yield networks of tubes or rods which are difficult to separate. And, in the case of optically active II-VI and III-V semiconductors, the resulting rod diameters are too large to exhibit quantum confinement effects. Thus, except for some metal nanocrystals, there are no methods of preparation that yield soluble and monodisperse particles that are quantum-confined in two of their dimensions. For semiconductors, a benchmark preparation is the growth of nearly spherical II-VI and III-V nanocrystals by injection of precursor molecules into a hot surfactant. Here we demonstrate that control of the growth kinetics of the II-VI semiconductor cadmium selenide can be used to vary the shapes of the resulting particles from a nearly spherical morphology to a rod-like one, with aspect ratios as large as ten to one. This method should be useful, not only for testing theories of quantum confinement, but also for obtaining particles with spectroscopic properties that could prove advantageous in biological labelling experiments and as chromophores in light-emitting diodes.