Prof. Douglas Cleaver: Molecular Simulation of Complex Self-Assembly

Molecular Simulation of Complex Self-Assembly

Prof. Douglas Cleaver, Sheffield Hallam University

As well as yielding conventional phases, molecular simulations of generic amphiphilic and chromonic systems can also be focused towards more complex self-assembly. Particularly rich behaviour is to be found in regimes where both entropic and enthalpic contributions are significant. In particular, these regimes are associated with mesophases and structures with characteristic lengths which are clearly different from those of the assembling particles. The properties of the structures formed are naturally described in terms of these emergent length-scales.
Growth kinetics and the relative accessibility of competing pathways play important roles in the development of such structures. Detailed post-hoc analysis can be used to gain an understanding of these kinetics. Further, within an appropriate hierarchical self-assembly process, such understanding can be exploited to control the final outcome.