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Simulations of stretching a flexible polyelectrolyte with varying charge separation

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We calculated the force-extension curves for a flexible polyelectrolyte chain with varying charge separations by performing Monte Carlo simulations of a 5000 bead chain using a screened Coulomb interaction. At all charge separations, the force-extension curves exhibit a Pincus-like scaling regime at intermediate forces and a logarithmic regime at large forces. As the charge separation increases, the Pincus regime shifts to a larger range of forces and the logarithmic regime starts are larger forces. We also found that force-extension curve for the corresponding neutral chain has a logarithmic regime. Decreasing the diameter of bead in the neutral chain simulations removed the logarithmic regime, and the force-extension curve tends to the freely jointed chain limit. This result shows that only excluded volume is required for the high force logarithmic regime to occur.

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Stevens, M., Saleh, O. Simulations of stretching a flexible polyelectrolyte with varying charge separation. Eur. Phys. J. Spec. Top. 225, 1683–1692 (2016).

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