A coarse-grained model for polyethylene oxide and polyethylene glycol: conformation and hydrodynamics.
Identifieur interne : 001F94 ( PubMed/Curation ); précédent : 001F93; suivant : 001F95A coarse-grained model for polyethylene oxide and polyethylene glycol: conformation and hydrodynamics.
Auteurs : Hwankyu Lee [États-Unis] ; Alex H. De Vries ; Siewert-Jan Marrink ; Richard W. PastorSource :
- The journal of physical chemistry. B [ 1520-6106 ] ; 2009.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Polyethylene Glycols, Water.
- Computer Simulation, Models, Chemical, Molecular Conformation, Molecular Weight.
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.
DOI: 10.1021/jp9058966
PubMed: 19754083
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De Vries</name></author><author><name sortKey="Marrink, Siewert Jan" sort="Marrink, Siewert Jan" uniqKey="Marrink S" first="Siewert-Jan" last="Marrink">Siewert-Jan Marrink</name></author><author><name sortKey="Pastor, Richard W" sort="Pastor, Richard W" uniqKey="Pastor R" first="Richard W" last="Pastor">Richard W. 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B</title><idno type="ISSN">1520-6106</idno><imprint><date when="2009" type="published">2009</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Computer Simulation</term><term>Models, Chemical</term><term>Molecular Conformation</term><term>Molecular Weight</term><term>Polyethylene Glycols (chemistry)</term><term>Water (chemistry)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Conformation moléculaire</term><term>Eau ()</term><term>Masse moléculaire</term><term>Modèles chimiques</term><term>Polyéthylène glycols ()</term><term>Simulation numérique</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Polyethylene Glycols</term><term>Water</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Computer Simulation</term><term>Models, Chemical</term><term>Molecular Conformation</term><term>Molecular Weight</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Conformation moléculaire</term><term>Eau</term><term>Masse moléculaire</term><term>Modèles chimiques</term><term>Polyéthylène glycols</term><term>Simulation numérique</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">19754083</PMID><DateCompleted><Year>2009</Year><Month>12</Month><Day>01</Day></DateCompleted><DateRevised><Year>2019</Year><Month>10</Month><Day>08</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Print">1520-6106</ISSN><JournalIssue CitedMedium="Print"><Volume>113</Volume><Issue>40</Issue><PubDate><Year>2009</Year><Month>Oct</Month><Day>08</Day></PubDate></JournalIssue><Title>The journal of physical chemistry. 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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. 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