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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.3/223512
- Monte Carlo simulations of stretched charged polymers
- Khan, Malek O.; Chan, Derek Y. C.
- The force-extension behavior of charged polymers is investigated by the means of Monte Carlo simulations in the stress ensemble, strain ensemble and by a method which gives the free energy for a chosen range of end-to-end distances. All three methods are equivalent within statistical limits. To focus on the effects of polymer charge on the force-extension curve, we have studied net-neutral polyampholytes as a function of charge block size and polyelectrolytes with neutralizing counterions of various valences. The force-extension curves of polyampholytes with random charge sequences or small charge block sizes or polyelectrolytes with multivalent counterions are similar to force-extension curves for uncharged polymers. Polyampholytes with large charge block sizes can form pearl-necklace structures which give rise to a plateau in the force-extension curve.
- Publication type
- Journal article
- Journal of Physical Chemistry B, Vol. 107, no. 32 (Aug 2003), pp. 8131-8139
- Publication year
- FOR Code(s)
- 02 Physical Sciences; 03 Chemical Sciences; 09 Engineering
- Charged polymers; Force-extension curves; Monte Carlo simulations
- American Chemical Society
- Publisher URL
- Copyright © 2003 American Chemical Society.
- Additional information
- The authors acknowledge support of the Particulate Fluid Processing Centre, a special Research Centre of the Australian Research Council, the Victorian Partnership for Advanced Computing, and the Wenner-Gren Foundations.
- Peer reviewed