Ground-state properties of a polymer chain in an attractive sphere

J Phys Chem B. 2012 Aug 30;116(34):10379-86. doi: 10.1021/jp304844k. Epub 2012 Aug 15.

Abstract

We analyze the structural formation of a polymer chain inside of an attractive sphere depending on the attraction strength. Our model is composed of a coarse-grained polymer and an attractive sphere potential. Within this frame, multicanonical Monte Carlo simulations are employed to identify the global minimum energies for a polymer chain interacting with the attractive inner wall of the sphere. Different compact structures are found with varying attraction strengths, among which are spherical, three/two, or monolayer. The conformational properties of these structures are presented.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Models, Molecular
  • Monte Carlo Method
  • Polymers / chemistry*
  • Quantum Theory*

Substances

  • Polymers