Research by Dr Brendan Howlin and Dr Ian Hamerton points to a new method for calculating the thermal breakdown temperature of nanocomposites.
Nanocomposites – highly advanced hybrid materials developed at a minute scale – are becoming an increasingly important tool in industrial design because they enable designers to add new properties and functions to systems in an efficient and compact way. They can be used, for example, to develop batteries with greater power output, to speed up the healing process for broken bones, and to produce structural components with a high strength-to-weight ratio, such as windmill blades.
However since the results are often unpredictable, a lengthy and expensive process of experimentation is needed in order to test the likely success of a product.
Featured as the front cover story in July’s ‘Macromolecular Theory & Simulations’, a research paper by Dr Brendan Howlin and Dr Ian Hamerton of Surrey’s Department of Chemistry outlines a new computer simulation method that enables us to better understand and predict how nanocomposites will behave. The research has exciting implications in the design and use of nanocomposites in industrial fields such as aerospace, ground transport and electronics.
Dr Brendan Howlin explains, “Using conventional computer simulation you cannot study a system at its breakdown temperature because the maths used does not allow bonds to break. We have therefore developed a method to work out thermal breakdown temperatures without simulating bond breaking, using molecular simulation at its operational limit.
“It’s crucial to be able to predict the thermal stability of these high performance materials because – in many cases – their success depends on surviving in extreme temperatures.”
The research brings together Dr Howlin’s expertise in computer modelling of polymers and Dr Hamerton’s expertise in the synthesis and characterisation of polymers. Allowing better understanding of the design and use of polymeric resins across a wide range of sectors, this unique combination of experimentation and simulation is highly sought after by industry. Dr Howlin and Dr Hamerton are both members of the Polymeric Resins research group which was set up at Surrey over 20 years ago.
The paper is entitled ‘At the limits of simulation: a new method to predict thermal degradation behaviour in cyanate esters and nanocomposites using molecular dynamics simulation’.
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