Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers †

dc.contributor.authorHong, Bingbing
dc.contributor.authorEscobedo, Fernando
dc.contributor.authorPanagiotopoulos, Athanassios Z.
dc.contributor.institutionPrinceton University, Princeton, United States
dc.contributor.institutionCornell University, Ithaca, United States
dc.date.accessioned2016-02-25T13:10:16Z
dc.date.available2016-02-25T13:10:16Z
dc.date.issued2010-10-14
dc.description.abstractDiffusivities and viscosities of poly(ethylene oxide) (PEO) oligomer melts with 1 to 12 repeat units have been obtained from equilibrium molecular dynamics simulations using the TraPPE-UA force field. The simulations generated diffusion coefficients with high accuracy for all of the molar masses studied, but the statistical uncertainties in the viscosity calculations were significantly larger for longer chains. There is good agreement of the calculated viscosities and densities with available experimental data, and thus, the simulations can be used to bridge gaps in the data and for extrapolations with respect to chain length, temperature, and pressure. We explored the convergence characteristics of the Green-Kubo formulas for different chain lengths and propose minimal production times required for convergence of the transport properties. The chain-length dependence of the transport properties suggests that neither Rouse nor reptation models are applicable in the short-chain regime investigated. © 2010 American Chemical Society.
dc.description.sponsorshipReceived for review April 27, 2010. Accepted June 5, 2010. This publication is based on work supported by Award KUS-C1-018-02 made by King Abdullah University of Science and Technology (KAUST).
dc.identifier.citationHong B, Escobedo F, Panagiotopoulos AZ (2010) Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers † . J Chem Eng Data 55: 4273–4280. Available: http://dx.doi.org/10.1021/je100430q.
dc.identifier.doi10.1021/je100430q
dc.identifier.issn0021-9568
dc.identifier.issn1520-5134
dc.identifier.journalJournal of Chemical & Engineering Data
dc.identifier.urihttp://hdl.handle.net/10754/597979
dc.publisherAmerican Chemical Society (ACS)
dc.titleDiffusivities and Viscosities of Poly(ethylene oxide) Oligomers †
dc.typeArticle
display.details.left<span><h5>Type</h5>Article<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Hong, Bingbing,equals">Hong, Bingbing</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Escobedo, Fernando,equals">Escobedo, Fernando</a><br><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Panagiotopoulos, Athanassios Z.,equals">Panagiotopoulos, Athanassios Z.</a><br><br><h5>KAUST Grant Number</h5>KUS-C1-018-02<br><br><h5>Date</h5>2010-10-14</span>
display.details.right<span><h5>Abstract</h5>Diffusivities and viscosities of poly(ethylene oxide) (PEO) oligomer melts with 1 to 12 repeat units have been obtained from equilibrium molecular dynamics simulations using the TraPPE-UA force field. The simulations generated diffusion coefficients with high accuracy for all of the molar masses studied, but the statistical uncertainties in the viscosity calculations were significantly larger for longer chains. There is good agreement of the calculated viscosities and densities with available experimental data, and thus, the simulations can be used to bridge gaps in the data and for extrapolations with respect to chain length, temperature, and pressure. We explored the convergence characteristics of the Green-Kubo formulas for different chain lengths and propose minimal production times required for convergence of the transport properties. The chain-length dependence of the transport properties suggests that neither Rouse nor reptation models are applicable in the short-chain regime investigated. © 2010 American Chemical Society.<br><br><h5>Citation</h5>Hong B, Escobedo F, Panagiotopoulos AZ (2010) Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers † . J Chem Eng Data 55: 4273–4280. Available: http://dx.doi.org/10.1021/je100430q.<br><br><h5>Acknowledgements</h5>Received for review April 27, 2010. Accepted June 5, 2010. This publication is based on work supported by Award KUS-C1-018-02 made by King Abdullah University of Science and Technology (KAUST).<br><br><h5>Publisher</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.publisher=American Chemical Society (ACS),equals">American Chemical Society (ACS)</a><br><br><h5>Journal</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.journal=Journal of Chemical & Engineering Data,equals">Journal of Chemical & Engineering Data</a><br><br><h5>DOI</h5><a href="https://doi.org/10.1021/je100430q">10.1021/je100430q</a></span>
kaust.grant.numberKUS-C1-018-02
orcid.authorHong, Bingbing
orcid.authorEscobedo, Fernando
orcid.authorPanagiotopoulos, Athanassios Z.
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