A Monte Carlo study of a tethered polymer chain in a uniform field

Avramova, K.; Yamakov, V.; Milchev, A.

doi:10.1002/1521-3919(20001101)9:8<516::aid-mats516>3.0.co;2-a

Cited by 6 publications

(5 citation statements)

References 12 publications

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“…Following F. Brochard -Wyart et al [20][21][22] (see also the Monte -Carlo simulation in the wake of these results [23]), one may describe the non-uniform stretching of tethered chains in the differential form, dh(s) ds…”

Section: Free Energy Of Elastic Deformationmentioning

confidence: 99%

“…Let us now look at the stretching free energy associated with the deformation of the a negative loops. The elongation of a chain in a good solvent due to forces f applied at both ends, 19 for small extensions, an ν < h , an, reads Following Brochard-Wyart et al [20][21][22] (see also the Monte Carlo simulation in the wake of these results), 23 one may describe the nonuniform stretching of tethered chains in the differential form dh(s)/ds = a(fa/T) (1/ν)-1 , where s is the running curvilinear coordinate of a polymeric segment and the field B acts on each monomer. The total force is then f ) sB.…”

Section: Free Energy Of Elastic Deformationmentioning

confidence: 99%

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Field-Driven Translocation of Regular Block Copolymers through a Selective Liquid−Liquid Interface

et al. 2006

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We propose a simple scaling theory describing the variation of the mean first passage time (MFPT) τ (N, M ) of a regular block copolymer of chain length N and block size M which is dragged through a selective liquid-liquid interface by an external field B. The theory predicts a non-Arrhenian τ vs. B relationship which depends strongly on the size of the blocks, M , and rather weakly on the total polymer length, N . The overall behavior is strongly influenced by the degree of selectivity between the two solvents χ.The variation of τ (N, M ) with N and M in the regimes of weak and strong selectivity of the interface is also studied by means of computer simulations using a dynamic Monte Carlo coarse-grained model. Good qualitative agreement with theoretical predictions is found. The MFPT distribution is found to be well described by a Γ -distribution. Transition dynamics of ring-and telechelic polymers is also examined and compared to that of the linear chains.The strong sensitivity of the "capture" time τ (N, M ) with respect to block length M suggests a possible application as a new type of chromatography designed to separate and purify complex mixtures with different block sizes of the individual macromolecules.

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Section: Free Energy Of Elastic Deformationmentioning

confidence: 99%

Section: Free Energy Of Elastic Deformationmentioning

confidence: 99%

Field-Driven Translocation of Regular Block Copolymers through a Selective Liquid−Liquid Interface

et al. 2006

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“…The stretching of the chain appears quite asymmetric with a relatively large head and a small tail along the force field. A significant asymmetric deformation has been observed on a single tethered chain, with one chain end pinned and the other end subjected to a uniform flow . But here neither of the chain ends was pinned.…”

Section: Resultsmentioning

confidence: 89%

Biased diffusion induces coil deformation via a ‘cracking-the-whip’ effect of acceleration generated by dynamic heterogeneity along a polymer chain

2014

Polym. Int.

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We performed Brownian dynamics simulations of a single polymer with monomer diffusion biased in a field of constant activation forces. We compared coil shapes among the synchronous and non-synchronous (random and sequential) updating schemes of monomer positions. The synchronous scheme makes an ideal linear integration of monomer motions, while the random scheme mimics the real nonlinear situation holding dynamic heterogeneity along the polymer chain, and the sequential scheme represents its extremely inhomogeneous situation. We found that, in contrast to the synchronous scheme that raises no deformation, the sequential scheme accumulates the local acceleration generated by dynamic heterogeneity and reveals a 'cracking-the-whip' effect along the chain from one end to the other to stretch the polymer coil. Meanwhile, the random scheme accumulates the local acceleration towards the middle segment of the chain and thus raises an internal tension for coil deformation as well. Our results demonstrate the dynamic heterogeneity source of coil deformation on biased polymer diffusion, which implies a molecular-level nonlinear factor in the non-Newtonian-fluid behaviors of polymer flows.

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“…Existing simulation studies of chain dynamics in uniform flow are restricted to the near-equilibrium or near-steady-state regimes. Avramova et al provide a Monte Carlo study of the near-equilibrium stretching of a chain upon the imposition of flow and its relaxation following the cessation of flow . Conformational fluctuations of tethered Rouse and FENE chains in flow at steady state have been studied in detail by Rzehak and Zimmermann , and Rzehak .…”

Section: Introductionmentioning

confidence: 99%

“…Avramova et al provide a Monte Carlo study of the near-equilibrium stretching of a chain upon the imposition of flow and its relaxation following the cessation of flow. 24 Conformational fluctuations of tethered Rouse and FENE chains in flow at steady state have been studied in detail by Rzehak and Zimmermann 25,26 and Rzehak. 27 A few recent studies have theoretically treated tension propagation in stiff polymers under external fields 28 and in semiflexible polymers under the application of a pulling force.…”

Section: Introductionmentioning

confidence: 99%

Unraveling of a Tethered Polymer Chain in Uniform Solvent Flow

Mohan

Doyle

2007

Macromolecules

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The separation of electrophoresing DNA molecules of varying lengths, actuated by their sizedependent collision with a stationary obstacle or array of obstacles, has recently gained prominence. To gain insight into how a chain initially unravels subsequent to a polymer-obstacle collision, we investigate the stretching dynamics of a tethered polymer chain initially at equilibrium, following the imposition of a uniform flow of solvent. The solution for the Rouse model of the polymer chain is obtained via an analysis into normal modes. We examine the consequences of finite chain extensibility by performing Brownian dynamics simulations of the wormlike chain model, which describes DNA elasticity. Detailed results are presented for the propagation of tension with time in Rouse and wormlike chains. Our results suggest the diffusive propagation of tension in Rouse chains, whereas a convective mechanism of tension propagation in wormlike chains under conditions of strong flow is demonstrated.

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A Monte Carlo study of a tethered polymer chain in a uniform field

Cited by 6 publications

References 12 publications

Field-Driven Translocation of Regular Block Copolymers through a Selective Liquid−Liquid Interface

Field-Driven Translocation of Regular Block Copolymers through a Selective Liquid−Liquid Interface

Biased diffusion induces coil deformation via a ‘cracking-the-whip’ effect of acceleration generated by dynamic heterogeneity along a polymer chain

Unraveling of a Tethered Polymer Chain in Uniform Solvent Flow

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