Exploration of conformational phase space in polymer melts: A comparison of parallel tempering and conventional molecular dynamics simulations

Parallel tempering molecular dynamics simulations have been performed for 1 ,4-polybutadiene polymer melts in the 323 K-473 K temperature domain at atm ospheric pressure. The parallel tempering approach provides a vast improvem ent in the equilibration and sampling of conformational phase space for the atomistic melt chains in comparison with conventional molecular dynamics s imulations even for molecular weights and temperatures considered to be rou tinely accessible via the latter technique. (C) 2001 American Institute of Physics.