Engineers Journal / Technology

Computer modelling for safer nanotechnologies

Tuesday 11 August 2015

Advances in nanomaterials and nanotechnologies promise to revolutionise many aspects of modern life. The mathematical-modelling project Nanotranskinetics investigated the health hazards posed by nano-sized objects, developing paradigms to develop a computer model of a human organ. Nanotranskinetics is part of a series of co-ordinated ‘nano-safety’ projects that aim to improve understanding of the potential hazards from nanoparticles. Nanotechnologies promise much in fields such as energy storage, information technologies, materials science and even medical science, among many others. However, while developments in nanomedicine could offer ways of treating the most intractable conditions, such as genetic diseases, nano-scale objects can bring their own health hazards. Small particles can enter and spread throughout the human body, for example in the lungs, brain and within cells themselves; and exposure to nano-scale coal dust or silica and asbestos particles is known to cause disease and mortality.

Endless variety

“The fascinating thing about nanoparticles is their limitless variety,” says Kenneth Dawson, a professor at University College Dublin. “Using just one material like gold we can make any shape known to man and more. And each shape could have different properties when taken up in the human body. "This is very different to chemicals where, while there are many molecules, their shapes and forms can be listed in a limited ‘dictionary’ based on allowable combinations and rules. This huge variety offers many opportunities, but it also brings new challenges for those investigating the safety of nanoparticles.” Nanotranskinetics developed computational models to predict the health impact of a given nano-particle. This is the only realistic choice, Dawson points out, as the alternative would involve huge numbers of costly laboratory trials, including animal testing, which could hold back the whole field of nanotechnology. The project partners took on the challenge by seeking to classify the biological impacts of nano-particles based on their shapes. “Our long-term vision is to understand the key connections between particle shape and health impact such that the nanotechnology industry can design safety into their products and remove the need for extensive testing,” he explains. “For example, is a sharp edge on a particle important for health impacts? If we can show it is, and explore its consequences, then this helps build a classification of hazardous ‘nano-features’ to be avoided by nanotechnologists. In this scenario, costly testing, as done for chemicals, is replaced by more efficient ‘screening’ approaches.”

The path ahead

Nanotranskinetics co-operated closely with research groups worldwide – in the US, Japan and with other EU projects working in the field, such as FutureNanoNeeds – and shared vital information on experimental observations in this rapidly developing field. The project modelled how nanoparticles can cross biological membranes, the extent to which they can enter cells, and how they can penetrate biological barriers, such as from blood vessels into the brain. “Nanotranskinetics was a small pathfinder project, part of a large ongoing effort. It has proved a great success as it combined experimental observations and computer modelling to extract the vital information to go further,” the professor says. “We now have the key paradigms to develop a computer model of a human organ, such as the liver, and use this to test the behaviour of nanoparticles. Before Nanotranskinetics we were in the dark, now we know exactly what to do – it just needs funding, computing power and time. This is absolutely new and the expense will be more than justified by the advances we could make in nanoparticle screening technology.”