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Appusamy Arunagiri,Komal Priya,Ponnusamy Kalaichelvi,Ramalingam Anantharaj 한국공업화학회 2014 Journal of Industrial and Engineering Chemistry Vol.20 No.4
The higher occupied molecular orbital and lower unoccupied molecular orbital (HOMO–LUMO) interaction between surfactant Triton X-114 and Reactive Orange 107 dyes were studied using ab initio method with 6-31G* basis set. These results show that HOMO–LUMO interaction, electron donor and acceptor, electron delocalized in the molecular structure is the major source of the attraction both in individual and complex systems. Subsequently, the cloud point extraction (CPE) was carried out successfully for the separation of Reactive Orange 107 dyes using a non-ionic surfactant such as Triton X-114. The results show that surfactant Triton X-114 is more effective for the removal of anionic based dye from aqueous stream at 313.15 K.
Zeeshan Rashid,Cecilia Devi Wilfred,Regupathi Iyyaswami,Arunagiri Appusamy,Murugesan Thanabalan 한국공업화학회 2019 Journal of Industrial and Engineering Chemistry Vol.79 No.-
Dispersion of asphaltene in crude oil using ionic liquids (ILs) is being considered as a viable solution, inextraction and transportation processes. In this work, the interplay between asphaltene and ILs has beenstudied systematically to understand the effect of structural variation of ILs on asphaltene solubility. Theactivity coefficient of the total of 1517 ILs with different combinations of cation and anion of ILs forrepresentative asphaltene molecule (asphaltene) was estimated via COSMO-RS (Conductor-likeScreening Model for Real Solvents). COSMO_RS predictions were validated using experimental dataon asphaltene solubility. Among the studied ILs, asphaltene showed high solubility in imidazolium-basedILs with hydrophobic anions. The present approach paved a way forward to rationally understand theimpact of structural variation of ILs on their interaction with asphaltene molecule and to design new ILsfor the dispersion and stabilization of asphaltene.