Session D40 - Poster Session I.
POSTER session, Monday afternoon, March 12
Exhibit Hall, Washington State Convention Center
Strongly attracting sites of telechelic polymer chains aggregate to form three-dimensional nanoscale domains that play a central role in determining mechanical and transport properties of the nanostructured material. Depending on the degree of attraction between associating groups, the rough energy landscape inherent in such systems can prevent traditional simulation methods from achieving phase space sampling adequate to predict equilibrium properties. In the present work, molecular dynamics simulations are aided by a parallel tempering algorithm to explore broad regions of phase space not accessible in a reasonable time frame by ordinary MD. We elucidate the equilibrium properties of a solution of telechelic polymer chains that have end-group attractions on the order of 10 k_BT. The features predicted by this approach are compared to results of MD simulations performed without parallel tempering and also with other results from the literature.