Diffusivities and viscosities of poly(ethylene oxide) oligomers

Bingbing Hong, Fernando Escobedo, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)4273-4280
Number of pages8
JournalJournal of Chemical and Engineering Data
Issue number10
StatePublished - Oct 14 2010

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering


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