GENERALIZED ENSEMBLE COMPUTER SIMULATIONS OF MACROMOLECULES

Wolfhard Janke (Personal webpage)

Over the last decade generalized ensemble Monte Carlo simulation studies, especially multi-canonical, Wang–Landau, and replica exchange (or parallel tempering) computer simulations, have emerged as a strong tool to study the statistical mechanics of polymer chains. Many investigations have focused on coarse-grained models of polymers on the lattice and in the continuum. Phase diagrams of chains in bulk as well as chains attached to surfaces were studied. Also, aggregation behavior in solution of these models has been investigated. In these lectures I will first discuss the theoretical background for these simulations, explain the algorithms used and discuss their performance. Implementations of these algorithms on parallel computers will be also briefly described. Additionally these simulation methods are perfectly suited for microcanonical analyses which have been recognised as a powerful tool for investigations of phase transitions in nanoscopic polymer systems. As an illustration of these concepts, I give an overview over the systems investigated with these methods, focusing on studies of coarse-grained polymer models.