Monte Carlo simulation and self-consistent field theory for a single block copolymer chain in selective solvents

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Abstract

A SCF theory and a Monte Carlo (MC) simulation technique have been developed for the study of segregation transition in block copolymer systems. Calcns. were carried out using both SCF theory (with a simple mean-field potential) and MC simulation for an AB diblock copolymer chain for a wide range of solvent conditions. Fairly good agreement between these two methods was found. For an ABA triblock copolymer, a sharp transition between two conformations was obsd. by MC simulation: in one state conformation the copolymer has two collapsed A globules at either end of the B block chain and in the other state conformation one collapsed A globule comprising of the two A blocks with a loop of the B block chain sticking out. It is our strong suspicion that this would be a true phase transition in the limit of infinite chain length. [on SciFinder(R)]

Keyword(s)

Monte Carlo simulation and SCF theory in study of segregation transition in a single block copolymer chain in selective solvents) ; Monte Carlo simulation and SCF theory in study of segregation transition in a single block copolymer chain in selective solvents) ; Monte Carlo simulation and SCF theory in study of segregation transition in a single block copolymer chain in selective solvents) ; Monte Carlo simulation block copolymer; Phase transition; Polymer chains; Polymer chains (conformation; Polymers Role: PEP (Physical, engineering or chemical process), PRP (Properties), PROC (Process) (block, diblock, diblock ; Polymers Role: PEP (Physical, engineering or chemical process), PRP (Properties), PROC (Process) (block, triblock ; SCF theory block copolymer segregation transition; Simulation and Modeling (Monte Carlo simulation and SCF theory in study of segregation transition in a single block copolymer chain in selective solvents) ; modeling segregation transition block copolymer; phase transition modeling block copolymer

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