Crosslink-induced shrinkage of grafted Gaussian chains

Benetatos, Panayotis

doi:10.1103/physreve.89.042602

Cited by 5 publications

(5 citation statements)

References 17 publications

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“…From the methodological point of view, our work illustrates the usefulness of the Sherman-Morrison formula in extending a Gaussian theory to incorporate non-trivial features. In [28] and [29], it was used in order to describe a polymer crosslink.…”

Section: Discussion -Conclusionmentioning

confidence: 99%

Tensile elasticity of semiflexible polymers with hinge defects

Benetatos¹

2017

Phys. Rev. E

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It has become clear in recent years that the simple uniform wormlike chain model needs to be modified in order to account for more complex behavior which has been observed experimentally in some important biopolymers. For example, the large flexibility of short ds-DNA has been attributed to kink or hinge defects. In this paper, we calculate analytically, within the weak bending approximation, the force-extension relation of a wormlike chain with a permanent hinge defect along its contour. The defect is characterized by its bending energy (which can be zero, in the completely flexible case) and its position along the polymer contour. Besides the bending rigidity of the chain, these are the only parameters which describe our model. We show that a hinge defect causes a significant increase in the differential tensile compliance of a pre-stressed chain. In the small force limit, a hinge defect significantly increases the entropic elasticity. Our results apply to any pair of semiflexible segments connected by a hinge. As such, they may also be relevant to cytoskeletal filaments (F-actin, microtubules), where one may treat the cross-link connecting two filaments as a hinge defect.

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Section: Discussion -Conclusionmentioning

confidence: 99%

Tensile elasticity of semiflexible polymers with hinge defects

Benetatos¹

2017

Phys. Rev. E

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“…Current and future modelling extensions focus on (i) studying the effect of chain architecture on jamming, (ii) the simulation of polymer blends with binary distribution of sphere size, (iii) modelling conditions of extreme confinement with the inter-wall distance being as close as possible to sphere diameter (Termonia, 2011), (iv) the simulation of terminally-anchored polymers in complex geometries (Benetatos, 2014;Daoulas et al, 2005Daoulas et al, , 2002Hammer and Kantor, 2014;Maghrebi et al, 2012), (v) analysing the effect of chain stiffness on jamming and phase behaviour, and (vi) the simulation of polymer-colloid mixtures . From the application perspective, dense packings of polymeric systems are particular relevant in a wide range of physical and chemical systems: from colloids and liquid crystals to complex synthetic interfaces and biomolecules.…”

Section: Discussionmentioning

confidence: 99%

Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement

Foteinopoulou

Karayiannis

Laso

2015

Chemical Engineering Science

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HIGHLIGHTS• Identification of the maximally random jammed state for polymer packings.• Molecular simulation of the phase transition in hard-sphere chains.• Molecular modelling of the effect of confinement in densely-packed athermal polymers.• Numerical calculation of the topological constraints in polymeric systems.• First-principles calculation of the scaling regimes in flexible polymers. ABSTRACTWe review the main results from extensive Monte Carlo (MC) simulations on athermal polymer packings in the bulk and under confinement. By employing the simplest possible model of excluded volume, macromolecules are represented as freely-jointed chains of hard spheres of uniform size. Simulations are carried out in a wide concentration range: from very dilute up to very high volume fractions, reaching the maximally random jammed (MRJ) state. We study how factors like chain length, volume fraction and flexibility of bond lengths affect the structure, shape and size of polymers, their packing efficiency and their phase behaviour (disorder-order transition). In addition, we observe how these properties are affected by confinement realized by fiat, impenetrable walls in one dimension. Finally, by mapping the parent polymer chains to primitive paths through direct geometrical algorithms, we analyse the characteristics of the entanglement network as a function of packing density.

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“…2(A) is investigated. In this structure the RCLs are formed between monomers (1,20), (3,22), (5,24), (7,26) and (9,28). Thus, the folding pattern of the molecule can be regarded as something like a minimal parallel b-sheet.…”

Section: Single Chainmentioning

confidence: 99%

“…[17][18][19] Analytical evaluations for parallel-stretched polymeric chains with permanent random cross-links showed that increasing the number of cross-links reduces thermal fluctuations 20,21 by reducing the number of allowed configurations. 22 In ref. 23 a kinetic model is introduced to describe the dependence of the maximum force a molecule can sustain on the pulling speed as well as to study the impact of the recovery time on the mechanical response of the system.…”

Section: Introductionmentioning

confidence: 99%

Weak reversible cross links may decrease the strength of aligned fiber bundles

Nabavi

Hartmann

2016

Soft Matter

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Reversible cross-linking is an effective strategy to specifically tailor the mechanical properties of polymeric materials that can be found in a variety of biological as well as man-made materials. Using a simple model in this paper the influence of weak, reversible cross-links on the mechanical properties of aligned fiber bundles is investigated. Special emphasis in this analysis is put on the strength of the investigated structures. Using Monte Carlo methods two topologies of cross-links exceeding the strength of the covalent backbone are studied. Most surprisingly only two cross-links are sufficient to break the backbone of a multi chain system, resulting in a reduced strength of the material. The found effect crucially depends on the ratio of inter- to intra-chain cross-links and, thus, on the grafting density that determines this ratio.

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Crosslink-induced shrinkage of grafted Gaussian chains

Cited by 5 publications

References 17 publications

Tensile elasticity of semiflexible polymers with hinge defects

Tensile elasticity of semiflexible polymers with hinge defects

Monte Carlo simulations of densely-packed athermal polymers in the bulk and under confinement

Weak reversible cross links may decrease the strength of aligned fiber bundles

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