Diagram of model associating chain molecule.
Comparison of theoretical density profiles (dashed line: middle segment, solid line: end segment) to NVT Monte Carlo simulations (circles: end segment, diamonds: middle segment) at two average packing fractions and two association energies.
Fraction of end segments bonded intramolecularly for η av = 0.1 (top) and η av = 0.3 (bottom). Symbols give simulation results and curves are MCDFT predictions.
Bonding fractions χ (top) and χ ring (bottom) for η av = 0.1. Symbols give simulation results and curves are MCDFT predictions.
Same as Fig. 5 with η av = 0.3.
Fraction of end segments bonded intramolecularly χ ring (top) and fraction of end segments bonded intermolecularly χ chain (bottom), in a bulk system at a packing fraction of η b = 0.1 for chain lengths m = 3–7.
Ratios and for a fluid near a hard wall with a bulk packing fraction η b = 0.1.
The probability P form (z, m) that if segment 1 is located at position z in the pore that segment m is positioned and oriented such that association can occur. The probability is scaled by the bulk probability P form (m).
Ratios R ring for ɛ* = 12 and η b = 0.1 when only intramolecular association is allowed (top) and R chain when only intermolecular association is allowed (bottom).
Contact values and for a fluid near a hard wall with a bulk packing fraction η b = 0.1.
Contact values R total (0) = χ(0)/χ bulk for a bulk packing fraction η b = 0.1.
Numerical calculations of P form (m).
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