| Summary: | Since H<sub>2</sub>O and Ethylene Glycol Monomethyl Ether (EM) form a minimum-boiling azeotrope, 1-pentanol, 1-hexanol, and 1-heptanol are selected as entrainers to separate the azeotropic mixture (H<sub>2</sub>O/EM) using azeotropic distillation. The binary vapor liquid equilibrium (VLE) data were determined at 101.3 kPa, including H<sub>2</sub>O/EM, EM/1-pentanol, EM/1-hexanol, EM/1-heptanol, H<sub>2</sub>O/1-pentanol, H<sub>2</sub>O/1-hexanol and H<sub>2</sub>O/1-heptanol. Meanwhile, the Herington area test was used to validate the thermodynamic consistency of the experimental binary data. The VLE data for the experimental binary system were analyzed using the NRTL, UNIQUAC, and Wilson activity coefficient models, showing excellent agreement between predictions and measurements. Finally, molecular simulations were employed to calculate interaction energies between components, providing insights into the VLE behavior. The azeotropic distillation process was simulated using Aspen Plus to evaluate the separation performance and determine the optimal operating parameters. Therefore, this study provides guidance and a foundational basis for the separation of H<sub>2</sub>O/EM systems at 101.3 kPa.
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