Abstract
Histogram-reweighting Monte Carlo simulations in the grand canonical ensemble are used to determine pressure−composition diagrams for diethylamine + methanol, diethylamine + acetone and diethylamine + acetonitrile. Simulations were unable to predict the polyazeotropy found in the diethylamine + methanol mixture at 398 K or the minimum pressure azeotropy found at 348 and 298 K. Simulation predictions of the pressure−composition behavior of diethylamine + acetone and diethylamine + acetonitrile, however, were found to be in close agreement with experiment. Simulations in the isobaric−isothermal ensemble were used to determine the structure of the liquid phase for each of the mixtures described previously and revealed significant association taking place between unlike species.
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