Mechanism analysis of extractive distillation for separation of acetic acid and water based on quantum chemical calculation and molecular dynamics simulation
Yuanyuan Shen, Zhengrun Chen, Huaqing Qi, Zhaoyuan Ma, Yasen Dai, Qing Zhao, Zhaoyou Zhu, Yixin Ma, Yinglong Wang
Topics & Concepts
Ionic liquidChemistryAcetic acidMolecular dynamicsSolventInteraction energyHydrogen bondQuantum chemistryExtraction (chemistry)MoleculeComputational chemistryPhysical chemistryOrganic chemistryCatalysisIonic liquids properties and applicationsProcess Optimization and IntegrationChemical and Physical Properties in Aqueous Solutions