(121h) Gibbs Ensemble Monte Carlo Simulations of Oligo(ethylene oxide)/Salt Mixtures
In this study, configurational-bias Monte Carlo simulations in the Gibbs ensemble are performed to probe the effects of ion type (LiF, LiClO4, CsF, and CsClO4), ion concentration, and temperature on the vapor pressure and Î CED of EO oligomers. Structural analysis of simulation trajectories reveals the dependence of Î CED on preferential coordination and binding energies between cations and ether oxygens, as well as the extent of ion clustering. Relatively small changes in the vapor pressure of EO oligomers point to a compensation between enthalpic and non-combinatorial entropic contributions.
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