Quantum chemical calculation, molecular dynamics simulation and process design for separation of heptane - butanol using ionic liquids extraction

Investigating energy-saving and environmentally friendly green solvents is an inevitable requirement for the sustainable development of liquid-liquid extraction. In this work, σ- profiles were drawn using COSMO-SAC model according to the extraction mechanism. Based on quantum chemistry method, the interaction energy, total charge density, deformed charge density and bond length of ionic liquids and butanol were calculated. According to the...