Simulation of Supramolecular Structures

Simulation of Supramolecular Structures

In nature, numerous temporary soft structures are used to enable necessary processes or to act as scaffolding for slower tissue or bone growth. These structures are usually formed from small but versatile molecules which, in the right environment, are able to make objects that have supramolecular character. For example, amphiphilic particles (green) in the presence of oil (yellow) and water (blue) solvents can adopt a hexagonal array of tube-like structures.

Using the same types of simulation on other choices of simple particle systems, we have developed a specific expertise in observing the development of soft triply-periodic structures such as the Gyroid. For example, we have shown that simple compressing hard pear-shapes particles can yield the two interpenetrating tunnel networks that characterise the gyroid, a result that put us on the cover of Phy Rev Letters

References

D. Antypov and D.J. Cleaver, “The role of attractive interactions in rod-sphere mixtures” J. Chem. Phys. 120, 10307 (2004);

L.J. Ellison, D.J. Michel, F. Barmes and D.J. Cleaver "Entropy-driven formation of the gyroid cubic phase", Phys. Rev. Letts. 97, 237801 (2006);

D.J Michel and D.J. Cleaver, “Coarse-grained simulation of amphiphilic self-assembly”, J. Chem. Phys. 126, 034506 (2007);

R.G.E. Kimber,   A.B. Walker,   G.E. Schröder-Turk and   D.J. Cleaver, "Bicontinuous minimal surface nanostructures for polymer blend solar cells", Phys. Chem. Chem. Phys.12, 844 (2010)

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