Engineering self-assembly

Self-assembly can be loosely defined as the emergence of order in an initially disordered system by virtue of intrinsic interactions between the different components of the system, as opposed to being induced by external action. It is a phenomenon that is ubiquitous in the natural world and crucial in a myriad of practical applications. Some of the best known examples in nature are the formation of cell membranes, hierarchical DNA or protein assemblies, and the porous skeletons of invertebrate species like diatoms and sponges. Giant trees, that grow to 100 m in height, demonstrate impressively that self-assembly is not confined to small scales. Industrial applications range from the traditional uses of amphiphilic surfactants in detergency to the synthesis of porous, functional, and stimuli responsive nanomaterials. This diversity of existing applications and the prospect of many new ones have rendered self-assembly a rather wide-ranging research topic. The key challenge lies in the complexity of the systems, which makes discovery and understanding of the underlying assembly mechanisms very difficult for both experimentalists and theoreticians. The last few decades have seen a progressive shift in self-assembly research from a mainly experimental field to one in which theory and simulation play a key role. This arose from the realisation that only through detailed understanding of the molecular-level mechanisms of self-assembly can one hope to design and control such systems in practical applications. It is the contribution of molecular simulation to the goal of engineering self-assembling systems that is the focus of this special issue.