Simulating nanocomposites

By Oli Usher, on 15 December 2014

A long chain-like molecule of polyvinyl alcohol interacting with particles of clay. Credit: Advanced Materials/Suter/Coveney/Groen

A long chain-like molecule of polyvinyl alcohol (in red) interacting with the tiny sheets that make up a clay particle. Top left: after 0.15 nanoseconds, top right: after 0.8ns, bottom left: after 2.5ns, bottom right: after 4.75ns. Credit: Advanced Materials/Suter/Coveney/Groen

Supercomputer simulations carried out by UCL chemists have successfully modelled the behaviour of clay-polymer nanocomposite materials. These materials, produced by dispersing tiny particles of clay through polymer (plastic) are widely used in industry.

Clay particles are made of tiny mineral sheets; plastics are made of long chain-like molecules. The way these interact when they are mixed determines the properties of the resulting composite material.

In the simulation, images of which are shown above, the polymer chains do not only surround the clay particles, they actually slide into the gaps between the sheets that make them up.

Read a full report of the science behind these pictures on the UCL Mathematical & Physical Sciences website, or read the coverage of the breakthrough on BBC News.