Studies of Adsorption of Diblock Copolymers from Non‐Selective Solvent by Scheutjens‐Fleer Theory and Monte Carlo Simulation, 1

Abstract

AbstractThorough investigations on the adsorption of diblock copolymers from a non‐selective solvent on solid surface have been performed by using Scheutjens‐Fleer mean‐field lattice theory. One main objective of this work is to make an in‐depth comparison between the Scheutjens‐Fleer theory (SF) and our previous simulation work. Although our study shows that there are some systematic deviations between theory and simulation, we still find that the calculations are in qualitative agreement with Monte Carlo (MC) simulation results. The theory can reproduce main features of diblock copolymer's adsorption as compared to the simulation. For instance, both theory and simulation correctly predict the appearance of a maximum in adsorption amount as a function of the adsorbing segment fraction in a chain when the total chain length is fixed. When the adsorption of diblock copolymer is relatively weak, the predictions made by the theory agree better with the simulation results. Being the first paper of a series, this article will focus on studying the adsorption information like segment density profiles, adsorption amount and isotherms, and adsorption layer thickness. The influence of adsorption energy, chain composition and bulk concentration on these adsorption properties was inspected by self‐consistent‐field theory and were further compared to MC simulation results. Also discussed are some other theoretical, simulation, and experimental results in the literature and their relationships with the conclusions derived from this work.Adsorption amount versus chain composition f, M = 150, r = 50, box size is 50 × 50 × 50. $\bar \varepsilon _{{\rm Aa}} = 0.5$ (▵), 0.8 (⋄), 1.0 (•), 1.2 (○): MC results; line a, b, c, d: corresponding SF results.magnified imageAdsorption amount versus chain composition f, M = 150, r = 50, box size is 50 × 50 × 50. $\bar \varepsilon _{{\rm Aa}} = 0.5$ (▵), 0.8 (⋄), 1.0 (•), 1.2 (○): MC results; line a, b, c, d: corresponding SF results.