Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers
The Publisher Version is available at: http://pubs.acs.org/doi/pdf/10.1021/je100430q
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Journal of Chemical & Engineering Data, American Chemical Society
2010-06-22
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| Subjects: | Diffusivities of Poly(ethylene oxide) Oligomers, Viscosities of Poly(ethylene oxide) Oligomers, |
| Online Access: | https://hdl.handle.net/1813/23431 |
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dig-cornell-us-1813234312015-07-08T07:01:09Z Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers Hong, B. Escobedo, F. Panagiotopoulos, A.Z. Diffusivities of Poly(ethylene oxide) Oligomers Viscosities of Poly(ethylene oxide) Oligomers The Publisher Version is available at: http://pubs.acs.org/doi/pdf/10.1021/je100430q Diffusivities and viscosities of poly(ethylene oxide) (PEO) oligomer melts of 1 to 12 repeat units have been obtained from equilibrium molecular dynamics simulations using the TraPPE-UA force field. The simulations generate diffusion coefficients with high accuracy for all molecular weights studied, but statistical uncertainties for the viscosity calculations significantly increase for longer chains. There is in good agreement of calculated viscosities and densities with available experimental data. The simulations can be used to fill in gaps in the data and for extrapolations with respect to chain length, temperature and pressure. We have explored the convergence characteristics of the Green-Kubo formulae for different chain lengths and propose minimal production times required for convergence of the transport properties. The chain length dependence of transport properties suggests that neither Rouse nor reptation models are applicable in the short-chain regime investigated. This publication is based on work supported by Award No. KUS-CI-018-02 made by King Abdullah University of Science and Technology (KAUST). This paper is dedicated to Sir John Rowlinson or his many contributions to experiment, theory and history of thermodynamics and for his mentorship of one of us (AZP) at a critical and formative time. 2011-07-28T13:56:12Z 2011-07-28T13:56:12Z 2010-06-22 article J. Chem. Eng. Data, 2010, 55 (10), pp 4273–4280 10.1021/je100430q https://hdl.handle.net/1813/23431 en_US application/pdf Journal of Chemical & Engineering Data, American Chemical Society |
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Diffusivities of Poly(ethylene oxide) Oligomers Viscosities of Poly(ethylene oxide) Oligomers Diffusivities of Poly(ethylene oxide) Oligomers Viscosities of Poly(ethylene oxide) Oligomers |
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Diffusivities of Poly(ethylene oxide) Oligomers Viscosities of Poly(ethylene oxide) Oligomers Diffusivities of Poly(ethylene oxide) Oligomers Viscosities of Poly(ethylene oxide) Oligomers Hong, B. Escobedo, F. Panagiotopoulos, A.Z. Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers |
| description |
The Publisher Version is available at: http://pubs.acs.org/doi/pdf/10.1021/je100430q |
| format |
article |
| topic_facet |
Diffusivities of Poly(ethylene oxide) Oligomers Viscosities of Poly(ethylene oxide) Oligomers |
| author |
Hong, B. Escobedo, F. Panagiotopoulos, A.Z. |
| author_facet |
Hong, B. Escobedo, F. Panagiotopoulos, A.Z. |
| author_sort |
Hong, B. |
| title |
Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers |
| title_short |
Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers |
| title_full |
Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers |
| title_fullStr |
Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers |
| title_full_unstemmed |
Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers |
| title_sort |
diffusivities and viscosities of poly(ethylene oxide) oligomers |
| publisher |
Journal of Chemical & Engineering Data, American Chemical Society |
| publishDate |
2010-06-22 |
| url |
https://hdl.handle.net/1813/23431 |
| work_keys_str_mv |
AT hongb diffusivitiesandviscositiesofpolyethyleneoxideoligomers AT escobedof diffusivitiesandviscositiesofpolyethyleneoxideoligomers AT panagiotopoulosaz diffusivitiesandviscositiesofpolyethyleneoxideoligomers |
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1762930915674161152 |