The remarkable ability of biological matter to robustly self-assemble into well-defined composite objects excites the imagination, suggesting that these processes could perhaps be emulated through the judicious design of synthetic building blocks. Experimental work on self-assembling nanoparticle and colloidal systems is advancing rapidly around the globe, with an ever increasing number of groups engaged both in fundamental and applied work.
However, progress in theory and modelling has lagged behind these developments, even though it is critical both to a basic understanding of many biological processes and to the design of new nanomaterials. The purpose of this workshop will be to bring together acknowledged experts in the computer modeling of self-assembly. While computer simulation of the self-assembly of micellar systems and lipid bilayers has a longer history, the computer simulation of monodisperse self-assembly of nano-particle systems is still in its infancy. The simulation of these finite sized systems brings with it many new challenges. There are questions of which simulation techniques work best. Recent papers have used molecular dynamics, Brownian dynamics and Monte Carlo, with no clear consensus as to which technique is best. Molecular dynamics has the weakness that it simulates inertial dynamics, which neglects the key role of the underlying solvent. Brownian dynamics simulations of self-assembly do not properly take into account the manner in which the diffusion coefficient of a cluster changes as it increases in size or changes in shape, an effect that is fundamentally hydrodynamic in nature. Although Monte Carlo simulations can be devised that mimic Brownian dynamics, many questions remain about their applicability to the kinetics of assembly.
Besides these algorithmic issues, there are many physical questions about the kinetics and thermodynamics of self-assembling systems that need specialized simulation techniques to be properly studied. Biased sampling, constraint methods for Molecular and Brownian dynamics and rare event methods have been derived in other contexts, and it would be particularly useful to explore the challenges faces when applying them to self-assembling systems.
The number of groups working the computer simulations of these novel self-assembly systems is growing rapidly. This workshop would be one of the first to bring together key players in a focussed way to share and discuss their latest innovations.
To facilitate the aims of the workshop it will also be important to make use of the expertise in related fields. Firstly, there is a well-developed literature on the self-assembly of surfactant systems, which can take on many shapes, e.g. spherical or wormlike micelles, or self-assemble into lipid bi-layers. There may be important lessons to be learned from these communities for those doing simulations of the self-assembly of patchy colloid or nano-particle systems, or virus capsids, DNA nanostructures, or protein complexes.
Secondly, many simulations of self-assembly use what are effectively "patchy" sphere models. The extra structural control these models provide has also attracted groups seeking to design specific crystal structures and also to facilitate the study of gel-formation. There are common technical issues shared between these groups and those working on self-assembly of finite objects.