TITLE

Pivot-coupled grand canonical Monte Carlo method for ring simulations

AUTHOR(S)
Kindt, James T.
PUB. DATE
April 2002
SOURCE
Journal of Chemical Physics;4/15/2002, Vol. 116 Issue 15, p6817
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A new method is presented for the simulation of an ensemble of polymer rings of variable size at fixed monomer chemical potential. Called pivot-coupled grand canonical Monte Carlo (PC-GCMC), it is based on the directed addition or removal of a monomer to or from a ring, coupled to the pivot of a section of the ring to maintain the ring’s continuity. Application of PC-GCMC to single, isolated rings yields the free energy of the ring polymer as a function of number of monomers, information useful in determining equilibrium constants for polymer cyclization. Ring closure probabilities (“J-factors”) for flexible and semiflexible polymers, both ideal and self-avoiding, in two and three dimensions are obtained in close agreement with available results from theory and other simulation methods. New results are obtained for two-dimensional semiflexible polygons. Potential applications of the method to simulations of ring-forming equilibrium polymers, disklike micelles, and self-assembling polymer loops are discussed. © 2002 American Institute of Physics.
ACCESSION #
6426990

 

Related Articles

  • Dynamics of a Polymer Chain in a Melt. Hagita, Katsumi; Takano, Hiroshi // AIP Conference Proceedings;2003, Vol. 690 Issue 1, p382 

    The dynamics of a polymer chain in a melt is discussed on the basis of the results of recent Monte Carlo simulations. © 2003 American Institute of Physics

  • Structure of linear polymeric chains confined between impenetrable spherical walls. Picu, R. C.; Ozmusul, M. S. // Journal of Chemical Physics;6/22/2003, Vol. 118 Issue 24, p11239 

    The bond-scale and chain-scale structure of linear polymers located close to spherical impenetrable surfaces is studied in dense systems by means of lattice Monte Carlo simulations. The role of the various types of interactions (entropic, cohesive in the bulk polymer, attraction to filler...

  • Semiflexible polymer brushes: A scaling theory. Kuznetsov, Dmitri V.; Zheng Yu Chen // Journal of Chemical Physics;10/22/1998, Vol. 109 Issue 16, p7017 

    Examines the conformational properties of linear polymer brushes. Usage of the Monte Carlo method and molecular dynamics simulations in conformational property description; Focus on the isotropic-nematic phase transitions from collapsed to strongly stretched regimes of the brushes; Impact of...

  • Density-of-States Based Monte Carlo Techniques for Simulation of Proteins and Polymers. Rathore, Nitin; Knotts IV, Thomas Allen; de Pablo, Juan José // AIP Conference Proceedings;2003, Vol. 690 Issue 1, p289 

    Monte Carlo methods are reaching a level of sophistication that permits study of relatively complex fluids or materials. Over the past few years our research group at the University of Wisconsin has concentrated its efforts on the development and application of these methods for the study of...

  • Biased Monte Carlo Methods. Frenkel, D. // AIP Conference Proceedings;2003, Vol. 690 Issue 1, p99 

    Polymer simulations make extensive use of biased Monte Carlo schemes. In this paper, I describe a subset of polymer-simulation algorithms that aim to increase the sampling efficiency by biasing the selection of trial moves. Algorithms that belong to this category are the Configurational Bias MC...

  • Binary mixture of grafted polymer chains: A Monte Carlo simulation. Lai, Pik-Yin // Journal of Chemical Physics;2/15/1994, Vol. 100 Issue 4, p3351 

    Grafted polymer layer composed of a binary mixture of incompatible chains under good solvent condition is simulated using the bond-fluctuation model. The equilibrium structures of the partially phase separated states are investigated as a function of the incompatibility and relative fraction by...

  • Monte Carlo simulation of the chemical potential of polymers in an expanded ensemble. Escobedo, Fernando A.; de Pablo, Juan J. // Journal of Chemical Physics;8/15/1995, Vol. 103 Issue 7, p2703 

    A new method is proposed for calculation of the chemical potential of macromolecules by computer simulation. Simulations are performed in an expanded ensemble whose states are defined by the length of a tagged molecule of variable size. A configurational-bias sampling and a preweighting scheme...

  • Single chain in mean field simulations: Quasi-instantaneous field approximation and quantitative comparison with Monte Carlo simulations. Daoulas, Kostas Ch.; Müller, Marcus // Journal of Chemical Physics;11/14/2006, Vol. 125 Issue 18, p184904 

    The description of fluctuations by single chain in mean field (SCMF) simulations is discussed and the results of this particle-based self-consistent field technique are quantitatively compared to Monte Carlo simulations of the same discretized Edwards-Hamiltonian providing exact reference data....

  • An integral-equation theory for a self-interacting polymer adsorbed at an interface. Cai, Jun; Prausnitz, John M. // Journal of Chemical Physics;8/15/2003, Vol. 119 Issue 7, p4018 

    An integral-equation theory based on the Born-Green-Yvon (BGY) hierarchy for a self-interacting polymer is used to describe a polymer adsorbed at an oil-water interface. The polymer is represented by a square-well chain. The interaction between a polymer segment and an oil-water interface is...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics