화학공학소재연구정보센터
Journal of Chemical and Engineering Data, Vol.55, No.10, 4273-4280, 2010
Diffusivities and Viscosities of Poly(ethylene oxide) Oligomers
Diffsivities and viscosities of poly(ethylene oxide) (PEO) oligomer melts with I to 12 repeat units have been obtained from equilibrium molecular dynamics simulations using the TraPPE-UA force held. The simulations generated diffusion coefficients with high accuracy for all of the molar masses studied. hut 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.