Simulation of diblock copolymer surfactants. I. Micelle free energies

Joshua A Mysona; Alon V McCormick; David C Morse

doi:10.1103/PhysRevE.100.012602

Simulation of diblock copolymer surfactants. I. Micelle free energies

Phys Rev E. 2019 Jul;100(1-1):012602. doi: 10.1103/PhysRevE.100.012602.

Authors

Joshua A Mysona¹, Alon V McCormick¹, David C Morse¹

Affiliation

¹ Department of Chemical Engineering and Materials Science, University of Minnesota, 421 Washington Ave. SE, Minneapolis, Minnesota 55455, USA.

PMID: 31499857
DOI: 10.1103/PhysRevE.100.012602

Abstract

Semigrand hybrid Monte Carlo simulations are used to measure equilibrium properties of micelles formed in a simple bead-spring model of asymmetric A-B diblock copolymer surfactant molecules in an A homopolymer solvent, over a range of values of surfactant solubility. Simulations are used to accurately measure the free energy of formation of micellar clusters as a function of aggregation number over a wide range of values, and to characterize the crossover from spherical to rodlike micelle shape with increasing aggregation number. Dynamical properties of the same model are considered in an accompanying paper [Phys. Rev. E 100, 012603 (2019)10.1103/PhysRevE.100.012603].