Despite fundamental advances in the development of  particle-based and field-theoretical tools, treatment of situations wherein both field-like and particle-like features occur simultaneously remain intractable to the present techniques. A number of such situations have arisen in the efforts to design new advanced functional materials. For example, polymers possessing crystallizable and/or rigid units, nanocomposite mixtures of polymers and clay particles etc. have attracted a lot of experimental interest recently due to their novel properties.

However, the characteristics accompanying the constituents of these materials render the use of an approach based exclusively on either field-theoretical or particle-based simulations cumbersome to implement. Futhermore, a number of recent seminal theoretical studies have highlighted fundamental questions in the science of complex fluids, like the role of fluctuations, the nonpairwise additivity of effective potentials (Casimir-like forces) etc. However, because of the existing dichotomy between particle-based and field-based techniques none of the existing simulations have satisfactorily addressed such issues and their impact on the self-assembly of particles in complex fluids.

Motivated by the above experimental studies and the practical applications, this effort focuses on developing hybrid computational tools for the self-assembly in sytems possessing features as above. There are two main thrusts: (i) Development of Multibody Simulation Tools for Equilibrium Self-Assembly in Polymer-Particle Systems; (ii) Development of hybrid Self-consistent theory based simulation tools for Rod-Coil Polymers. Multicomponent functional block copolymers (FBP) like those containing semiconducting, optically active and liquid crystalline units has emerged as a promising route to advanced materials. Experiments reported in literature on these polymers have indicated that these FBPs exhibit novel hierarchical self-assembly morphologies dictated by an interplay between the steric and energetic interactions. To date however there does not exist any systematic way of predicting the morphologies (and thereby controlling the properties) of the above classes of polymers. The initial goal of this project is to develop computational tools towards such an objective. Eventually, we envision extension of such tools to other systems involving similar features, like for instance, self-assembly in polymer-particle nanocomposites and synthetic blockcopolypeptides