Measuring Efficiency of Polymer Monte Carlo Simulations

Erik Allen, Massachusetts Institute of Technology

Monte Carlo (MC) simulation is a technique frequently used to study the equilibrium properties of bulk polymers. The appeal of Monte Carlo when compared to alternatives such as Molecular Dynamics is the ability to create polymer-specific trial moves to avoid the high energy barriers inherent in polymer systems. A natural question that arises is how to measure the effectiveness of these polymer-specific moves. Here, we propose a metric to measure the efficiency of polymer MC by comparison of energy histograms of multiple MC simulations under different sets of polymer moves. This information can be used to dynamically optimize simulation parameters.

Abstract Author(s): Erik Allen<br />Dr. Kenneth J. Beers