Boffins cure BONING PROBLEMS in 'virtual lab'
Composite material sims reduce need to 'hope for the best'
Computer simulations can act as "virtual laboratories" and replace trial-and-error testing for creating new materials, say boffins at University College London.
The UCL scientists used the power of two supercomputers to show how a composite material is formed, meaning that the properties of potential new materials can be discovered without mixing raw substances hundreds of times and waiting to see what happens.
“Developing composite materials has been a bit of a trial-and-error process until now,” said Dr James Suter, first author of the study. “It typically involves grinding and mixing the ingredients and hoping for the best.”
The computer simulation focuses on nanocomposites: composite materials so small they have to be measured in nanometers.
Nanocomposites can be used as scaffolds for added strength in the regeneration of bone tissue which helps people that have bone diseases like osteoporosis.
These substances can mimic what nature does, says Dr Suter, adding that “in plastics, minerals are separated by polymer molecules and are normally quite ordered. It’s a similar scenario in nature ... bone is made up of minerals separated by biopolymers.”
A clay called montmorillonite mixed with a synthetic polymer forms a nanocomposite in an action that can't be detected with a microscope because it's too tiny.
With the help of computer simulations, these smaller-than-microscopic interactions can now be visualised.
“We build up a database of how different molecules interact with the clays and then we use those for our simulations,” said Dr Suter.
Nanocomposites are used widely in industry, particularly in packaging to make plastics stronger, and limit the permeation of oxygen.
The full paper Chemically Specific Multiscale Modeling of Clay–Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties, was published in Advanced Materials here ®