TY - JOUR
T1 - Diffusivities and viscosities of poly(ethylene oxide) oligomers
AU - Hong, Bingbing
AU - Escobedo, Fernando
AU - Panagiotopoulos, Athanassios Z.
PY - 2010/10/14
Y1 - 2010/10/14
N2 - 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.
AB - 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.
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U2 - 10.1021/je100430q
DO - 10.1021/je100430q
M3 - Article
AN - SCOPUS:77957985259
SN - 0021-9568
VL - 55
SP - 4273
EP - 4280
JO - Journal of Chemical and Engineering Data
JF - Journal of Chemical and Engineering Data
IS - 10
ER -