Executive Summary : | Microphase separation is an important phenomenon caused by the interaction between different monomers of a block copolymer which are incompatible chemical components. These copolymers arrange themselves in such a manner that domain-wise phase-segregated structures at microscopic length scales, are formed in the bulk or concentrated solution. Starting from the biophysical organization of genetic materials to an effective charge transport medium in photovoltaic cells in a nanoscopic volume, the central idea in many biochemical and biophysical processes is governed by this basic principle of polymer physics. As the microphase separation process is majorly governed by the interactions, the process can be manipulated by tuning the molecular architecture of the copolymeric chain. BottleBrush (BB) polymers, having a special molecular architecture of branched macro-molecules with side-chains grafted on a linear backbone chain, show unique physical properties related to their morphological characteristics at molecular length scales. As the functional characteristics can also be tuned by manipulating their various molecular structural forms, these materials have also attracted considerable attention for applications ranging from photovoltaics and large scale nanopores to nanowires and multi-component nanocapsules. Thus, a copolymeric BB due to its unique structural features and with the characteristic incompatibility in the monomers, leads to effective many-body interactions between the blocks, resulting in unique morphological features with asymmetric domain spacing. It is important to note here that, in all these major applications, as we are dealing with nanoscopic materials and their functional properties, confinement can play a major role in changing the dynamics of this phase separation. Hence, it can be realized that the nature of the micro-phase separation might be different due to the change in the characteristic interactions under confinement. Thus, this proposal is motivated by these important aspects and aims to explore and quantify the nature of microphase separation characteristics orginating from complex copolymeric arrangements of BB polymers under confinement. Here, in this research, we propose to develop the theoretical framework to observe morphologies involving microphase separation of BB polymers under confinement using MD simulations via LAMMPS. This proposal also focuses to analyse this unifying principle of microphase separations in different systems (with a quantified variation of structural aspects and compatibility of the monomers of the copolymers) and aims to solve the challenges in handling the functional properties of nanomaterials with complex architecture in the similar context. |