ABSTRACT
The amphiphilic nature of surfactant molecules leads to their aggregation and self-assembly into a variety of morphologies when exposed to solvents. The observed morphology depends on a number of variables including the molecular structure of the speci c surfactant, its solvophilicity, the concentration of the surfactant, the solvent properties and nally the thermodynamic conditions. Understanding such a complex interplay of variables at the atomic level is a natural goal of molecular simulations using high-performance computing resources. However, even with generous access to multiterascale machines, this goal is particularly challenging due to both the temporal and spatial scales involved. Simply put, the study of surfactant self-assembly is beyond the capabilities of current computational resources if one desires an all-atom representation. To overcome this dif culty, two approaches are commonly adopted: (1) use of enhanced sampling techniques and (2) simpli ed molecular representation of the surfactant molecules; that is, coarse-graining. With the relentless increase in available computer resources, some of the issues that arise in the investigation of complex phenomena will likely be resolved via currently available and recently enhanced sampling
techniques. However, for the foreseeable future many aspects of the time-scale problem are likely to persist and remain beyond the scope of all-atom simulations.
