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Cited by 398

The DOI matches its Crossref record; 59 of the 59 references it cites were found in a registry or an index.

A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics

Open access
Lee, Hwankyu, de Vries, Alex H., Marrink, Siewert-Jan, Pastor, Richard W.·2009·The Journal of Physical Chemistry B
DOI 10.1021/jp9058966
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Abstract

A coarse-grained (CG) model for polyethylene oxide (PEO) and polyethylene glycol (PEG) developed within the framework of the MARTINI CG force field (FF) using the distributions of bonds, angles, and dihedrals from the CHARMM all-atom FF is presented. Densities of neat low molecular weight PEO agree with experiment, and the radius of gyration R(g) = 19.1 A +/- 0.7 for 76-mers of PEO (M(w) approximately 3400), in excellent agreement with neutron scattering results for an equal sized PEG. Simulations of 9, 18, 27, 36, 44, 67, 76, 90, 112, 135, and 158-mers of the CG PEO (442 < M(w) < 6998) at low concentration in water show the experimentally observed transition from ideal chain to real chain behavior at 1600 < M(w) < 2000, in excellent agreement with the dependence of experimentally observed hydrodynamic radii of PEG. Hydrodynamic radii of PEO calculated from diffusion coefficients of the higher M(w) PEO also agree well with experiment. R(g) calculated from both all-atom and CG simulations of PEO76 at 21 and 148 mg/cm(3) are found to be nearly equal. This lack of concentration dependence implies that apparent R(g) from scattering experiments at high concentration should not be taken to be the chain dimension. Simulations of PEO grafted to a nonadsorbing surface yield a mushroom to brush transition that is well described by the Alexander-de Gennes formalism.

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Metadata

Authors
Lee, H., de Vries, A. H., Marrink, S.-J., & Pastor, R. W.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2009-09-15
Volume
113
Issue
40
Pages
13186-13194
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp9058966
OpenAlex
W2158148873
Cited by
398
References
59
FWCI
10.02
Type
journal article
Language
en
Open access
green

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