Molecular interaction mechanism and performance evaluation in the liquid-liquid extraction process of ionic liquid-heptane-tertiary butanol based on molecular dynamics
Zhengrun Chen, Yuanyuan Shen, Hongru Zhang, Yasen Dai, Yajuan Qu, Zhaoyou Zhu, Peizhe Cui, Yixin Ma, Yinglong Wang
Topics & Concepts
Ionic liquidChemistryHeptaneExtraction (chemistry)Molecular dynamicsDiffusionRadial distribution functionSolubilityInteraction energyChromatographyComputational chemistryOrganic chemistryThermodynamicsMoleculePhysicsCatalysisIonic liquids properties and applicationsChemical and Physical Properties in Aqueous SolutionsCrystallization and Solubility Studies