| Abstract
| - We have performed molecular dynamics simulations of aqueous solutions of 1,2-dimethoxyethane (DME),an oligomer of poly(ethylene oxide), employing several potentials for water. Specifically, we investigatedthe structural, conformational, and dynamic properties of DME/water solutions as a function of compositionusing the TIP4P, MCY, SPC, and SPC/E potentials for water. DME/DME interactions were described usingour previously derived quantum-chemistry-based potential, while the DME/water potential was parametrizedfor each water model to best represent the energy of a DME/water complex as determined from high-levelquantum chemistry calculations. For dilute (water-rich) solutions, static and dynamic properties were foundto depend only weakly on the water model employed. For more concentrated solutions, important differencesbetween the models were observed, particularly in the structure of the solutions (e.g., the size of water clusters)and the self-diffusion coefficient of water.
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