Universal Size and Shape Ratios for Arms in Star‐Branched Polymers: Theory and Mesoscopic Simulations

Ostap, Kalyuzhnyi,; Haidukivska, Khristine; Blavatska, V.; Ilnytskyi, Jaroslav

doi:10.1002/mats.201900012

Cited by 6 publications

(9 citation statements)

References 50 publications

(191 reference statements)

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“…Another note is the presence of a formal limit g s = 1 at F = 1, and at F = 3 the meaning of g s (3) coincides with that for the size ratio g(3) between the star and a linear chain, as defined in Ref. 37. Both values are found to be the same, g s (3) ≈ g(3) ≈ 0.8, see Fig.…”

Section: Simulation Resultssupporting

confidence: 78%

“…2 in Ref. 37. With the increase of F , both theoretical result and the simulation data show the decrease of g s in Fig.…”

Section: Simulation Resultsmentioning

confidence: 67%

“…This yields the amplitude for the conservative repulsive force a = 25 at reduced number density ρ * = N/V = 3 of beads (N is the total number of beads in the simulation box of volume V ). These particular parameters have been used in a numerous studies by many authors since then, including some of ours [48,49,37] and prove their reliability. Therefore, here we use the same set of parameters.…”

Section: Dissipative Particle Dynamics Simulationsmentioning

confidence: 87%

“…These ratios characterize the averaged effect of crowdedness caused by a presence of all other branches on a size of a given individual branch. For the case of star-branched polymers, these values have been thoroughly analyzed both analytically and numerically in our previous study [37].…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

On the swelling properties of pom-pom polymers in dilute solutions. Part 1: symmetric case

Haydukivska¹,

Ostap²,

Blavatska³

et al. 2020

Preprint

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We consider the simplest representative of the class of multiply branched polymer macromolecules, known as a pom-pom structure. The molecule consists of a backbone linear chain terminated by two branching points with functionalities (numbers of side chains) of f 1 and f 2 , respectively. In a symmetrical case, considered in the present study, one has f 1 = f 2 = f with the total number of chains F = 2f + 1. Whereas rheological behaviour of melts of pom-pom molecules are intensively studied so far, we turn our attention towards conformational properties of such polymers in a regime of dilute solution. The universality concept, originated in the critical phenomena and in scaling properties of polymers, is used in this study. To be able to compare the outcome of the direct polymer renormalization approach with that obtained via dissipative particle dynamics simulations, we concentrated on the universal ratios of the shape characteristics. In this way the differences in the energy and length scales are eliminated and the universal ratios depend only on space dimension, solvent quality and a type of molecular branching. Such universal ratios were evaluated both for a whole molecule and for its individual branches. For some shape properties, theory and simulations are in excellent agreement, for other we found the interval of F where both agree reasonably well. Combination of theoretical and simulation approaches provide thorough quantitative description of the peculiarities of swelling effects and spatial extension of pom-pom molecules and are compared with the known results for simpler molecular topologies.

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Section: Simulation Resultssupporting

confidence: 78%

“…2 in Ref. 37. With the increase of F , both theoretical result and the simulation data show the decrease of g s in Fig.…”

Section: Simulation Resultsmentioning

confidence: 67%

Section: Dissipative Particle Dynamics Simulationsmentioning

confidence: 87%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

On the swelling properties of pom-pom polymers in dilute solutions. Part 1: symmetric case

Haydukivska¹,

Ostap²,

Blavatska³

et al. 2020

Preprint

Self Cite

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show abstract

“…[8,9] The majority of the simulation and theoretical studies deals with a single star properties in solvent, focusing mostly on the two factors: the effect of the environment (i.e., solvent quality) and the effect of the functionality. [10][11][12][13][14][15][16][17][18][19][20][21][22] Theoretical models describe the conformation of an isolated symmetric star through a blob picture, where each arm consists of a sequence of blobs, whose size depends on the relative distance of the blob from the star center, on the strength of the excluded volume interactions and the functionality. [13][14][15] This geometrical approach allows for the formulation of scaling predictions for the star size in different solvents and was extended for the star polymers dissolved in a melt of linear chains.…”

Section: Doi: 101002/mats202000067mentioning

confidence: 99%

Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations

Gkolfi

Bačová

Harmandaris

2020

Macro Theory & Simulations

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Here, atomistic molecular dynamics simulations are used to address the effect of different chemistry on the morphology, size, and shape characteristics of star polymers. The role of chemical details and features such as packing or flexibility on the structural properties of star‐like polymer melts is probed. Two types of symmetric unentangled homopolymer stars, the first consisting of atactic polystyrene (PS) and the second one of poly(ethylene oxide) (PEO) are studied. The star functionality f (i.e., the number of arms) is varied from f = 1 (linear chains) up to f = 32 and the shape and size characteristics are reported as a function of this main variable. The results from the monodisperse star‐like polymers are confronted with the theoretical predictions and with previously published simulations studies employing generic bead‐spring coarse‐grained models, with the aim to fill the gap between the systems studied experimentally and computationally.

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On the swelling properties of pom-pom polymers in dilute solutions. Part 1: Symmetric case

Haydukivska

Ostap

Blavatska

et al. 2021

Journal of Molecular Liquids

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The paper continues our previous study of complex polymers with two branching points of functionalities f 1 and f 2 known as pom-pom molecules [1]. Here, we analyze the asymmetric case, when f 1 = f 2 . Applying both the analytical approach, based on direct polymer renormalization, and computer simulations, we obtained the quantitative estimates for the set of universal size and shape characteristics of molecule as well as its individual branches. The main attention is pointed towards the impact of asymmetric architecture of molecule on its behaviour in a good solvent regime. In particular, we evaluate the size ratio of the gyration radii of symmetric and asymmetric pom-pom topologies of the same total molecular weight and quantitatively reveal an increase of effective size of molecule caused by anisotropy. We estimated the shift of center of mass position caused by presence of side stars which can serve as another charasteristic of the asymmetry of pom-pom structure.

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Universal Size and Shape Ratios for Arms in Star‐Branched Polymers: Theory and Mesoscopic Simulations

Cited by 6 publications

References 50 publications

On the swelling properties of pom-pom polymers in dilute solutions. Part 1: symmetric case

On the swelling properties of pom-pom polymers in dilute solutions. Part 1: symmetric case

Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations

On the swelling properties of pom-pom polymers in dilute solutions. Part 1: Symmetric case

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