A Hybrid Monte Carlo Self-Consistent Field Model of Physical Gels of Telechelic Polymers.

ABSTRACT: We developed a hybrid Monte Carlo self-consistent field technique to model physical gels composed of ABA triblock copolymers and gain insight into the structure and interactions in such gels. The associative A blocks of the polymers are confined to small volumes called nodes, while the B block can move freely as long as it is connected to the A blocks. A Monte Carlo algorithm is used to sample the node configurations on a lattice, and Scheutjens-Fleer self-consistent field (SF-SCF) equations are used to determine the change in free energy. The advantage of this approach over more coarse grained methods is that we do not need to predefine an interaction potential between the nodes. Using this MC-SCF hybrid simulation, we determined the radial distribution functions of the nodes and structur

SUBMITTER: Bergsma J 

PROVIDER: S-EPMC6328284 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature