Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers †

Handle URI:
http://hdl.handle.net/10754/597979
Title:
Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers †
Authors:
Hong, Bingbing; Escobedo, Fernando; Panagiotopoulos, Athanassios Z.
Abstract:
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.
Citation:
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.
Publisher:
American Chemical Society (ACS)
Journal:
Journal of Chemical & Engineering Data
KAUST Grant Number:
KUS-C1-018-02
Issue Date:
14-Oct-2010
DOI:
10.1021/je100430q
Type:
Article
ISSN:
0021-9568; 1520-5134
Sponsors:
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).
Appears in Collections:
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Full metadata record

DC FieldValue Language
dc.contributor.authorHong, Bingbingen
dc.contributor.authorEscobedo, Fernandoen
dc.contributor.authorPanagiotopoulos, Athanassios Z.en
dc.date.accessioned2016-02-25T13:10:16Zen
dc.date.available2016-02-25T13:10:16Zen
dc.date.issued2010-10-14en
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.en
dc.identifier.issn0021-9568en
dc.identifier.issn1520-5134en
dc.identifier.doi10.1021/je100430qen
dc.identifier.urihttp://hdl.handle.net/10754/597979en
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.en
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).en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleDiffusivities and Viscosities of Poly(ethylene oxide) Oligomers †en
dc.typeArticleen
dc.identifier.journalJournal of Chemical & Engineering Dataen
dc.contributor.institutionPrinceton University, Princeton, United Statesen
dc.contributor.institutionCornell University, Ithaca, United Statesen
kaust.grant.numberKUS-C1-018-02en
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