MD Simulations and Experimental Study of Structure, Dynamics, and Thermodynamics of Poly(ethylene oxide) and Its Oligomers
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Abstract
Molecular dynamics (MD) simulations have been performed on poly(ethylene oxide) (PEO) and its oligomers, using quantum chemistry-based force fields with and without many-body polarizable interactions. Inclusion of the many-body polarization in the model resulted in increased populations of the tgt and tgg conformations of 1,2-dimethoxyethane and slightly slower dynamics. Increasing the PEO dipole moment also led to increased populations of the tgt and ttg conformers and slower dynamics. Quasi-elastic neutron scattering, dielectric relaxation, and 13C spin−lattice relaxation experiments have been performed on PEO and its oligomers. New 13C NMR experiments yielded spin−lattice relaxation times that were ∼2−3 times larger than those in the previous experiments, which is in good agreement with the current simulation results. Good agreement between the MD simulation results using many-body polarizable and two-body nonpolarizable potentials was found with experiments for thermodynamic, transport, structural, and dynamic properties.
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