Conformational Transition of Semiflexible Ring Polyelectrolyte in Tetravalent Salt Solutions: A Simple Numerical Modeling without the Effect of Twisting.

ABSTRACT: In this work, the conformational behaviors of ring polyelectrolyte in tetravalent salt solutions are discussed in detail through molecular dynamics simulation. For simplification, here we have neglected the effect of the twisting interaction, although it has been well known that both bending and twisting interactions play a deterministic in the steric conformation of a semiflexible ring polymer. The salt concentration C_S and the bending energy b take a decisive role in the conformation of the ring polyelectrolyte (PE). Throughout our calculations, the b varies from b = 0 (freely joint chain) to b = 120. The salt concentration C_S changes in the range of 3.56 × 10^-4 M ≤ C_S ≤ 2.49 × 10^-1 M.

SUBMITTER: Lu D 

PROVIDER: S-EPMC11311450 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature