Extended conformations of isolated molecular bottle-brushes: Influence of side-chain topology

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Extended conformations of isolated molecular bottle-brushes : Influence of side-chain topology. / Saariaho, Mika; Szleifer, Igal; Ikkala, Olli; ten Brinke, Gerrit.

In: Macromolecular Theory and Simulations, Vol. 7, No. 2, 03.1998, p. 211-216.

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Saariaho, Mika ; Szleifer, Igal ; Ikkala, Olli ; ten Brinke, Gerrit. / Extended conformations of isolated molecular bottle-brushes : Influence of side-chain topology. In: Macromolecular Theory and Simulations. 1998 ; Vol. 7, No. 2. pp. 211-216.

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@article{956a3527de124b6baa8385fbea0031ae,
title = "Extended conformations of isolated molecular bottle-brushes: Influence of side-chain topology",
abstract = "A Monte Carlo study is presented to discuss the influence of the side-chain topology on the enhancement of the persistence length of a molecular bottle-brush in a dilute athermal solution due to the excluded volume interactions between the side chains. The structures investigated consisted of freely jointed backbones of 100 hard spheres (beads) of diameter 1 to which 50 equally flexible side chains were grafted. The diameter of the side-chain beads was varied from 1 to 3 in the same units. For every given size of the side-chain bead, the length of the side chains was varied from 4 to 20 beads. The ratio between the persistence length and the bottle-brush diameter, which is the determining factor for lyotropic behavior of conventional semi-flexible chains, was found to be almost independent of the side-chain length. At the same time, it was found to increase considerably with increasing size of the side-chain beads, suggesting that by a proper choice of the chemistry lyotropic behavior of molecular bottle-brushes due to excluded-volume interactions between the side chains might be achieved. Moreover, relatively short side chains can be used since the side-chain length has only a minor influence on the ratio between the persistence length and the diameter. These findings are in a good agreement with recent experimental observations.",
author = "Mika Saariaho and Igal Szleifer and Olli Ikkala and {ten Brinke}, Gerrit",
year = "1998",
month = "3",
doi = "10.1002/(SICI)1521-3919(19980301)7:2<211::AID-MATS211>3.0.CO;2-A",
language = "English",
volume = "7",
pages = "211--216",
journal = "Macromolecular Theory and Simulations",
issn = "1022-1344",
publisher = "Wiley-VCH Verlag",
number = "2",

}

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TY - JOUR

T1 - Extended conformations of isolated molecular bottle-brushes

T2 - Influence of side-chain topology

AU - Saariaho, Mika

AU - Szleifer, Igal

AU - Ikkala, Olli

AU - ten Brinke, Gerrit

PY - 1998/3

Y1 - 1998/3

N2 - A Monte Carlo study is presented to discuss the influence of the side-chain topology on the enhancement of the persistence length of a molecular bottle-brush in a dilute athermal solution due to the excluded volume interactions between the side chains. The structures investigated consisted of freely jointed backbones of 100 hard spheres (beads) of diameter 1 to which 50 equally flexible side chains were grafted. The diameter of the side-chain beads was varied from 1 to 3 in the same units. For every given size of the side-chain bead, the length of the side chains was varied from 4 to 20 beads. The ratio between the persistence length and the bottle-brush diameter, which is the determining factor for lyotropic behavior of conventional semi-flexible chains, was found to be almost independent of the side-chain length. At the same time, it was found to increase considerably with increasing size of the side-chain beads, suggesting that by a proper choice of the chemistry lyotropic behavior of molecular bottle-brushes due to excluded-volume interactions between the side chains might be achieved. Moreover, relatively short side chains can be used since the side-chain length has only a minor influence on the ratio between the persistence length and the diameter. These findings are in a good agreement with recent experimental observations.

AB - A Monte Carlo study is presented to discuss the influence of the side-chain topology on the enhancement of the persistence length of a molecular bottle-brush in a dilute athermal solution due to the excluded volume interactions between the side chains. The structures investigated consisted of freely jointed backbones of 100 hard spheres (beads) of diameter 1 to which 50 equally flexible side chains were grafted. The diameter of the side-chain beads was varied from 1 to 3 in the same units. For every given size of the side-chain bead, the length of the side chains was varied from 4 to 20 beads. The ratio between the persistence length and the bottle-brush diameter, which is the determining factor for lyotropic behavior of conventional semi-flexible chains, was found to be almost independent of the side-chain length. At the same time, it was found to increase considerably with increasing size of the side-chain beads, suggesting that by a proper choice of the chemistry lyotropic behavior of molecular bottle-brushes due to excluded-volume interactions between the side chains might be achieved. Moreover, relatively short side chains can be used since the side-chain length has only a minor influence on the ratio between the persistence length and the diameter. These findings are in a good agreement with recent experimental observations.

UR - http://www.scopus.com/inward/record.url?scp=0032393970&partnerID=8YFLogxK

U2 - 10.1002/(SICI)1521-3919(19980301)7:2<211::AID-MATS211>3.0.CO;2-A

DO - 10.1002/(SICI)1521-3919(19980301)7:2<211::AID-MATS211>3.0.CO;2-A

M3 - Article

VL - 7

SP - 211

EP - 216

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

SN - 1022-1344

IS - 2

ER -

ID: 4704966