Simulation of diblock copolymer surfactants. I. Micelle free energies

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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].

Original languageEnglish (US)
Article number012602
JournalPhysical Review E
Volume100
Issue number1
DOIs
StatePublished - Jul 8 2019

Bibliographical note

Funding Information:
This work was supported primarily by NSF Grant No. DMR-1310436, with partial support from the NMP and MP programs of the University of Minnesota Industrial Partnership for Interfacial and Materials Engineering (IPRIME) center. We acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing computational resources for the work reported here.

Publisher Copyright:
© 2019 American Physical Society.

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