Simulations of morphology control of self-assembled amphiphilic surfactants

One of the grand challenges of amphiphilic self-assembly is the design of ordered structures whose morphology or shape can be explicitly and dynamically controlled by adjusting the properties of the amphiphiles or their surroundings. Such a capacity would enable researchers to create synthetic systems with functionality that meets or exceeds biological cells, and provide a robust platform for a broad range of engineering applications such as artificial tissues, drug delivery, and separation membranes. Despite significant progress, important fundamental questions remain unanswered, due in part to the limited resolution and the restricted parameter spaces that are readily accessible in experiments. Computational studies thus provide an important complement to experiments, enabling in-depth insight into underlying mechanisms and an exploration of the parameter spaces for behavior that has not yet been achieved in experiments. In this review, we briefly introduce fundamental concepts and pertinent experiments related to dynamic shape modulation in self-assembled amphiphiles. Then, in the bulk of the review, we survey the most influential simulation studies that investigate and identify approaches to control the self-assembled shape of amphiphiles, with an emphasis on kinetic and mechanical effects. Finally, we conclude with a perspective on future research directions in this exciting field.