Monte carlo simulation of coarse grain polymeric systems.
We introduce a particle-based Monte Carlo formalism for the study of polymeric melts, where the interaction energy is given by a local density functional, as is done in traditional field-theoretic models. The method enables Monte Carlo simulations in arbitrary ensembles and direct calculation of free energies. We present results for the phase diagram and the critical point of a binary homopolymer blend. For a symmetric diblock copolymer, we compute the distribution of local stress in lamellae and locate the order-disorder transition.
Detcheverry
François A
FA
Department of Chemical and Biological Engineering, University of Wisconsin, Madison, Wisconsin 53706, USA.
Pike
Darin Q
DQ
Nealey
Paul F
PF
Müller
Marcus
M
de Pablo
Juan J
JJ