ea0∕kT = 1.
(b)
012345678
z∕σ
Figure 4.3: Comparison of the density profiles of head segments (gray) and tail segments
(black) from modified iSAFT (curves) and molecular simulation (symbols: head segments
(■) and tail segments (∙)) for: (a) repulsive chains near a repulsive wall at a bulk density
of ∕⅞σ3 = 0.711, and (b) attractive chains near an attractive wall with a bulk density of
∕⅛σ3 = 0.695. The simulation results are from Frischknecht and Frink [118].
012345678
z∕σ
For comparison, the attractions in modified iSAFT are treated as a perturbation to
hard sphere repulsion in the spirit of Weeks-Chandler-Anderson (WCA) perturbation
theory [120, 121].
where
ua0(r) = {τ) + u^(r),
(4.41)
if r < σa0
if r ≥ σa0
(4.42)
99