Monte Carlo simulations of conformations of chain molecules in a cylindrical pore

Shing Bor Chen

doi:10.1063/1.2000250

journal article Aug 15, 2005

Monte Carlo simulations of conformations of chain molecules in a cylindrical pore

Shing Bor Chen

The Journal of Chemical Physics Vol. 123 No. 7 · AIP Publishing

View at Publisher Save 10.1063/1.2000250

Abstract

Off-lattice Monte Carlo simulations are employed to study the behavior of chain molecules confined in a long cylindrical pore under the condition of hard-body interaction. The emphasis is placed on the chain and bead distributions as well as the location dependence of the chain conformation and anisotropy. The simulation results show that the chains very near the pore surface tend to wrap around the surface in various configurations. This behavior is qualitatively similar to that of the chains near but outside a cylindrical rod. Moreover, the bead concentration near the pore surface increases with increasing surface curvature.

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Details

Published: Aug 15, 2005
Vol/Issue: 123(7)

Authors

S

Shing Bor Chen

National University of Singapore Department of Chemical and Biomolecular Engineering, , Singapore 117576

Cite This Article

Shing Bor Chen (2005). Monte Carlo simulations of conformations of chain molecules in a cylindrical pore. The Journal of Chemical Physics, 123(7). https://doi.org/10.1063/1.2000250

Monte Carlo simulations of conformations of chain molecules in a cylindrical pore

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