18.366 Final Project: Development of a hierarchical coarse-graining algorithm for polymer simulations

The long-term goal of this project is to develop a hierarchical coarse-grained model of polymer chains which can efficiently and accurately describe the structural and thermodynamic properties of long polymer chains. Moreover, we would like our coarse-grained model to start with a lattice-based description of a polymer chain, and by successive degrees move towards a continuum description of the system. Cur-rent state-of-the-art simulations will often simulate dense systems containing up to 104 polymer repeat units, but only for time scales of 10−10-10−12 seconds. Unfortu-nately, single polymer chains can exist on length scales of 106 polymer units, and have relaxation times on the orders of milliseconds to seconds [1]. Thus, even with today’s computational power, we are still not capable, for example, of studying the relax-ation of a melt of long polymer chains without massive simplification of the problem. Ideally, we would like to create an algorithm which can achieve large increases in com-putational efficiency with only small trade-offs in computational accuracy. However, most methods of “coarse-graining ” the system to reduce the amount of information which must be computed during the course of a molecular simulation automaticall