DATA ANALYSIS: MATERIALS
An atomistic representation of a polystyrene polymer showing regions that could potentially be abstracted into beads for a mesoscale level calculation. (Image from Fitzgerald et al[3])
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example of the latter[4] is the modification of titanium oxide nanoparticles containing carbon for visible light activation of bactericidal actions at higher effect rates than hitherto. DNA mediated self assembly of components is a growth area (no pun intended) as is regenerative reconstruction in which tailored structures and surfaces encourage or support the replication of cells in favourable configurations. All of these, as with other fields, require high volume computation loops to derive optimum results from the age of possibilities. Computing itself, along with associated electronics, is moving towards the nanoscale as it becomes increasingly feasible to embed or laminate it into other artefacts. Visions of foldable devices, or ones which shape invisibly to complex surfaces, drive research into films with thicknesses below a hundred nanometres, making them around three or four orders of magnitude thinner than
the finest breathable membranes currently available for waterproof fabrics. At that degree of attenuation, a lot of layers could be combined in sophisticated ways without sacrificing flexibility; but it’s a trick that needs a lot of computation attention to pull it off in practice. At least one company is running intensive analytic programs on a high performance computing array into the feasibility of generating such nanofilms in various degrees of semipermeability for temporary bonding to human skin, and even to more vulnerable surfaces such as the cornea. Possible applications under in silico investigation include carrier substrates for sophisticated biosensor arrays, protection against environmental elements from rain and industrial pollutants to chemical and biological warfare agents, temporary protection of burns or lacerations, reduced short-term fluid loss in arid conditions, and coded identification displays. On more rigid and less sensitive surfaces, nanofilms have an even wider spread of potential utility. One application already out of the development stage is a way of applying complexly layered stencils, resists and insulations for inkjet printed circuitry or other subtle surface effects. Going beyond that, there are studies
In the upper set, initial monolayer on a gold surface; phenanthroline is stable at 21°C, but not at 37°C; subsequent molecular modelling studies confirm that the monolayer desorbs at 37°C. In the lower set, new monolayer designed by modelling; modelling predicts that adding C60 to the phenanthroline stabilises the monolayer; subsequent experimental work confirms this. (Images from Fitzgerald et al[3])
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into how other components may usefully and durably be built in between the layers. The primary goal here is to build intelligent effectors that can act and combine in different ways. I was shown a prototype circle of multiple laminate that could ‘swim’ in a primitive sort of way, rather like a manta. To an even more limited extent, it could crawl ashore and move across land to another pool.
SCIENTIFIC COMPUTING WORLD APRIL/MAY 2010
It contained a combination of biosensors, which enabled it to approach some solute concentrations and avoid others. In defined circumstances, the manta could enfold an object and hold it; it couldn’t then swim, but these are early days. It’s easy to imagine a future in which more sophisticated descendants of this first mobile disk might operate in concert to gather, process and analyse data before collectively acting on the results. They could be very flexible and cheap research teams or pollution cleanup squads, for example. Equally, food and drink are almost as intensive an area of materials analysis as medicine. In industrially developed societies, criteria for choosing one product over another have moved a long way from simple nutrition related issues. Manufacturers seeking a market edge for their products often concentrate on subtle variation of æsthetic factors: colour, scent, taste, texture, cohesive integrity or lack of it, behaviour in combination with other foods, and so on. A cornflake that is slightly too yellow or too red, or is not colourful enough, or goes too soft in milk, or just doesn’t smell quite as the consumer thinks a cornflake should smell, pays the price in market share. Control of these attributes, which used to be a hit or miss macroscale affair, is now addressed through nanoscale materials manipulation. Since changing one factor may well impact on others, this again raises the spectre of combinatorial data complexity and solutions, such as Pipeline Pilot and Materials Studio, are once again not far behind. Accelrys has a white paper[5] on application of its systems to food and beverage companies, including a number of case studies based around chocolate. One of these case studies, in which computerised image analysis is used to monitor what the manufacturer calls ‘mouth feel’ is reproduced here (see box: ‘In search of perfect chocolate’); others include eliminating bloom, odourants and flavourants, and taste versus cost. So despite the clear differences between chocolate and carbon fibre, the æsthetics of confectionary bring us full circle to George Clooney and his ‘sexy’ loyalty card!
References and Sources
For a full list of sources and references cited in this article, please visit www.scientific-computing.com/features/ referencesapr10.php
www.scientific-computing.com
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