Studies of Adsorption of Diblock Copolymers from Non‐Selective Solvent by Scheutjens‐Fleer Theory and Monte Carlo Simulation, 2

Abstract

AbstractFollowing our previous Monte Carlo simulation work on the adsorption of diblock copolymer from a non‐selective solvent, the well‐established Scheutjens‐Fleer (SF) mean field theory is employed in this work to investigate the same system. Extensive comparisons between the Monte Carlo simulation and the SF theory are presented in two consecutive papers. In this second paper, the microstructure of adsorbed chains will be examined and discussed. After carefully inspecting various microstructure information including bound fraction, surface coverage, density profiles of the adsorbed segments corresponding to tails, loops and trains, and size distributions of these individual adsorption configurations, we observe that a systematic deviation between the theory and the simulation exists despite qualitative agreements between them. An in‐depth investigation and discussion on the source and the degree of this kind of deviation has been presented after we inspected the effect of adsorption energy, chain composition f and bulk concentration on the adsorption layer properties. Our results further corroborate that the deviation between the SF theory and Monte Carlo simulation can be attributed to two major factors: the allowance of the direct chain back‐folding and the random mixing approximation.Bound fraction PA as a function of f. \bar \varepsilon _{{\rm Aa}} = 0.5 (▵), 0.8 (⋄), 1.0 (•), 1.2 (○), 1.5 (□): MC results; line a, b, c, d, e: corresponding SF results.magnified imageBound fraction PA as a function of f. \bar \varepsilon _{{\rm Aa}} = 0.5 (▵), 0.8 (⋄), 1.0 (•), 1.2 (○), 1.5 (□): MC results; line a, b, c, d, e: corresponding SF results.