Thermodynamics and partitioning of homopolymers into a slit-A grand canonical Monte Carlo simulation study
The grand canonical Monte Carlo (GCMC) method was applied to study the equilibrium between bulk and a confined polymer solution using chemical potentials of the chain. The bulk-pore partition coefficient obtained in the GCMC method was compared with that from the canonical ensemble simulation with a twin box. The chemical potential specified in GCMC contained the translational entropy term. The partitioning of an athermal homopolymer solution into a slit as a function of concentrations was reanalyzed with the scaling theory.
Journal of Chemical Physics
Jiang, W., & Wang, Y. (2004). Thermodynamics and partitioning of homopolymers into a slit-A grand canonical Monte Carlo simulation study. Journal of Chemical Physics, 121 (8), 3905-3913. https://doi.org/10.1063/1.1777223