Clumps of randomly charged polymers: Molecular dynamics simulation of condensation, crystallization, and swelling

Motohiko Tanaka and Toyoichi Tanaka
Phys. Rev. E 62, 3803 – Published 1 September 2000
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Abstract

The behavior of randomly charged polyampholytes against a wide range of the Coulomb coupling parameter Γ (the ratio of the Coulomb energy to thermal energy) is studied with the use of molecular dynamics simulations. Neutral polyampholyte collapses for Γ>1, where large volume changes are due to multichain effects. Charged chains reptate significantly in a globule. Polyampholyte with widely extensible bonds condenses to a cubic crystal for Γ1, while that with finitely extensible bonds remains in an imperfectly ordered glass structure. Non-neutral polyampholyte whose charge offset exceeds 12N1/2 behaves as polyelectrolyte: it consists of nonoverlapped chains for Γ>1, and shrinks to the noncharged polymer regime for Γ<1 (N is the number of charged monomers). Condensed counterions on polyampholyte screen the electric field, making non-neutral polyampholyte close to the neutral one. Added salt of comparable charge density as that of the polyampholyte further compactifies it. However, the addition of more salt results in the weakening of the polyampholyte nature and reentrant swelling of non-neutral polyampholyte.

  • Received 24 February 2000

DOI:https://doi.org/10.1103/PhysRevE.62.3803

©2000 American Physical Society

Authors & Affiliations

Motohiko Tanaka1 and Toyoichi Tanaka2

  • 1National Institute for Fusion Science, Toki 509-5292, Japan
  • 2Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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Vol. 62, Iss. 3 — September 2000

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