of width, H = 10σ. The segment-segment and the segment-surface interactions were
the same as in the previous case (figure 4.6a). The theoretical results are in good
quantitative agreement with the results from simulation from Cao and Wu [112]. The
density of segment “A” is higher than the density of segment “B” near the surface
and both reach a uniform value away from the surface. Again, uncertainty in the true
state point of the simulations prevents a rigorous test of the theory [125].
Figure 4.7: (a) Comparison of the density profiles of A segments (black) and B segments
(gray) from modified iSAFT and (curves) and molecular simulation (symbols: A segments
(∙) and B segments (■)) for the copolymer BBBBAABBBB in a selective slit pore. The
reduced energies are given by e* a = 5.0, e^,β = —5.0, eAA = 1.0, eBB = 0.5 and e*AB = —0.5
and the average packing fraction of the copolymer in the pore is η = 0.1. The simulation
results are from Cao and Wu [112]. (b) Modified iSAFT prediction for the microstructure of
symmetric diblock copolymer of 50 segments (25A25B) in a selective slit pore. The density
profile of A segment is shown in black and B segment in gray. The reduced energies are
given by e^A = 1.0, ejuβ = —1.0, caa = 1.0, c*bb = 0.5 and cab = —0.5 and the average
packing fraction of the copolymer in the pore is 77 = 0.1.
z∕σ
The next system considered is a triblock copolymer “BBBBAABBBB” confined in
a pore of width, H = 10σ. In this case the walls are strongly selective, ewA∣kT = 5 and
106
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