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From molecular screening to process intensification: a green strategy for sustainable dimethyl carbonate/methanol separation via ionic liquid-heat pump hybrid design
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DOI：10.1016/j.gce.2026.05.001.png)
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Abstract
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• [MPY][DMP] was screened as an efficient entrainer for DMC/MT azeotrope separation. • MD simulations revealed the microscopic mechanism of selective molecular interactions. • HP-EDP achieved significant reductions in energy consumption and annualized cost. • A multi-scale strategy integrated molecular simulation with process optimization. • Competitive hydrogen bonding with MT was identified as the key separation mechanism.
Keywords:
Ionic liquids
Extractive distillation
Molecular dynamics simulation
Energy-saving design
Process simulation
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