Computer simulation of stiff-chain polymers

Иванов, В. А.; Martemyanova, Julia A.; Rodionova, A. S.; Stukan, M. R.

doi:10.1134/s1811238213060039

Cited by 14 publications

(10 citation statements)

References 171 publications

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“…As indicated by the mean squared spatial distance (Figure 2), the latter happens upon relaxation of short chain segments. We note that both mechanisms depend on the chain model employed: Simulations of semiflexible chains suggest a formation of more cylindrical intermediate structures, 62,73 while a restriction of bond crossing favors the formation of crumpled structures. 4 After a succession of blob coalescences, the last two blobs form a dumbbell-like structure and eventually merge into a single blob.…”

Section: ■ Introductionmentioning

confidence: 90%

Different Stages of Polymer-Chain Collapse Following Solvent Quenching–Scaling Relations from Dissipative Particle Dynamics Simulations

et al. 2020

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We study the collapse of a linear bead-spring chain under a sudden quench in solvent conditions using explicit-solvent dissipative particle dynamics. We investigate the collapse stages of our 50 ≤ N ≤ 1000 bead chains by studying local structures identified by an extended clustering algorithm. We find evidence for the three early stages proposed by Halperin and Goldbart [Phys. Rev. E 2000, 61, 565–573]. Their apparent scaling with the chain length is ∝N 0, N 0.82(6), and N 1.04(2). These values are similar to the predicted ones, and deviations likely stem from the approximations made. The scaling of the overall collapse time with the chain length τc ∝ N 0.94(2), the decay of the squared radius of gyration (R g 2(0) – R g 2(t)) ∝ t 1.09(1), and the growth of blobs along the chain ⟨Sn ⟩ ∝ t 1 are all found to be approximately linear.

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Section: ■ Introductionmentioning

confidence: 90%

Different Stages of Polymer-Chain Collapse Following Solvent Quenching–Scaling Relations from Dissipative Particle Dynamics Simulations

et al. 2020

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“…But most studies were focused on relatively short chains and authors inquired mainly in conformational changes like coil-to-torus transition, mimicking observation of torus and other non-trivial formations in a single strand DNA. 20 We consider here the question of coil-to-globule transition of very long semiflexible chains with strong polymer-solvent interactions. Thus, the chain stiffness serves only as a small additional force, not changing the coil-to-globule transition by itself, but with the influence to the condensed globule's behavior.…”

Section: Introductionmentioning

confidence: 99%

Crumpled globule formation during collapse of a long flexible and semiflexible polymer in poor solvent

Chertovich

Kos

2014

The Journal of Chemical Physics

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By introducing explicit solvent particles and hydrodynamic interactions we demonstrate that crumpled globules are formed after the collapse of long polymer chains (N = 10(4)) in a poor solvent. During the collapse crumples of all sizes form sequentially, but small crumples are not stable and convert to blobs with Gaussian statistics. The observed effective mean squared distance R(2)(n) ∼ n(0.38) at n > Ne and contact probability index p(n) ∼ n(-0.5) at n ≫ Ne, which is not following either the model of a fractal globule, or the predictions for an equilibrium globule. Polymer chain stiffness pushes the system to form globular crystallite, and this freezes crumpled structure with R(2)(n) ∼ n(0.33) at n > Ne as a stable state. We note that there is some similarity to crumple globule formation and crystallization of polymer melt.

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“…This is especially noteworthy regarding the fact that similar bis-Zn(salphen) complexes do not form networks, if phenyl groups are substituted by methyl groups, 30 collapsing then into isolated spherical droplets like typical flexible polymers. 63…”

Section: Alternative Patterns Of Supramolecular Association and Chainmentioning

confidence: 99%

Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings

et al. 2018

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The recently-observed self-assembly of certain salphen-based compounds into neuron-like networks of microrings interconnected with nano-thin strings may suggest a new highly-potent tool for nanoscale patterning. However, the mechanism behind such phenomena needs to be clarified before they can be applied in materials design. Here we show that, in contrast with what was initially presumed, the emergence of a "rings-and-rods" pattern is unlikely to be explained by merging, collapse and piercing of vesicles as in previously reported cases of nanorings self-assembly via non-bonding interactions. We propose an alternative explanation: the compounds under study form a 1D coordination polymer, the fibres of which are elastic enough to fold into toroidal globules upon solvent evaporation, while being able to link separate chains into extended networks. This becomes possible because the structure of the compound's scaffold is found to adopt a very different conformation from that inferred in the original work. Based on ab initio and molecular dynamics calculations we propose a step-by-step description of self-assembly process of a supramolecular structure which explains all the observed phenomena in a simple and clear way. The individual roles of the compound' s scaffold structure, coordination centres, functional groups and solvent effects are also explained, opening a route to control the morphology of self-assembled networks and to synthesize new compounds exhibiting similar behaviour.

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Computer simulation of stiff-chain polymers

Cited by 14 publications

References 171 publications

Different Stages of Polymer-Chain Collapse Following Solvent Quenching–Scaling Relations from Dissipative Particle Dynamics Simulations

Different Stages of Polymer-Chain Collapse Following Solvent Quenching–Scaling Relations from Dissipative Particle Dynamics Simulations

Crumpled globule formation during collapse of a long flexible and semiflexible polymer in poor solvent

Self-assembly of bis-salphen compounds: from semiflexible chains to webs of nanorings

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