Releasing a stretched polymer chain: scaling and Monte Carlo studies

Lai, Pik Yin; Sheng, Yu Jane

doi:10.1016/s0378-4371(98)00016-8

Cited by 2 publications

(1 citation statement)

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“…Two basic strategies exist to study the deformation behavior of a single polymer chain: the stress ensemble, in which one measures the elongation of a chain subjected to a stretching force, and the strain ensemble, in which one measures the internal retractive force of a chain at fixed elongation. Various Metropolis Monte Carlo [16] approaches have been used to simulate self-avoiding polymer chains using both the stress ensemble [17][18][19][20][21][22][23] and the strain ensemble. [21,[24][25][26] These Monte Carlo simulations include athermal chains and chains in good/bad solvents using different polymer models.…”

Section: Discussionmentioning

confidence: 99%

Multiple Histogram Method and Static Monte Carlo Sampling

Inda

Frenkel

2004

Macro Theory & Simulations

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Summary: We describe an approach to use multiple‐histogram methods in combination with static, biased Monte Carlo simulations. To illustrate this, we computed the force‐extension curve of an athermal polymer from multiple histograms constructed in a series of static Rosenbluth Monte Carlo simulations. From the complete histogram of the distribution function of the end‐to‐end vectors of the polymer chain, we can efficiently compute the polymer force‐extension curve.Comparison of the stress‐strain curves for the stress ensemble (symbols) and the strain ensemble (lines). Results obtained for N = 100, 200, 400, and 600. For small x, f(x) = −F′(x) was computed by aproximating F(x) by a second degree polynomial and then taking the derivative. For large x, f(x) = −F′(x) was computed numerically.imageComparison of the stress‐strain curves for the stress ensemble (symbols) and the strain ensemble (lines). Results obtained for N = 100, 200, 400, and 600. For small x, f(x) = −F′(x) was computed by aproximating F(x) by a second degree polynomial and then taking the derivative. For large x, f(x) = −F′(x) was computed numerically.

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Section: Discussionmentioning

confidence: 99%

Multiple Histogram Method and Static Monte Carlo Sampling

Inda

Frenkel

2004

Macro Theory & Simulations

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Nonequilibrium theory of polymer stretching based on the master equation

Hanke

Kreuzer

2005

Phys. Rev. E

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We present a model for fast polymer-stretching experiments. We use the master equation and argue that the end-to-end extension of a polymer molecule can be used as a stochastic variable after appropriate coarse graining. The main effect of increasing pulling speed or force loading rate is a marked hysteresis in the force-extension curve as well as an overall shift of the curve to higher forces when compared to the equilibrium curve. This can be understood in terms of the moments of the transition probability in the master equation. An analysis of the fluctuations and relaxation times is also given in the framework of our theory.

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Releasing a stretched polymer chain: scaling and Monte Carlo studies

Cited by 2 publications

References 20 publications

Multiple Histogram Method and Static Monte Carlo Sampling

Multiple Histogram Method and Static Monte Carlo Sampling

Nonequilibrium theory of polymer stretching based on the master equation

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