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.

Publication Title

Journal of Chemical Physics