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• W2890877133 abstract "To shed light on the mechanism of lowest critical solution temperature (LCST) phase behavior, the phosphonium-based ionic liquids (ILs) with different anions ([CF3COO]−, [CH3COO]−, and [PF6]−) were chosen and studied in this work by molecular dynamics (MD) simulations. In this work, a set of MD simulations on IL/H2O systems were implemented at different temperatures. It was found that, among these systems, H-bonds between [CF3COO]− and water molecules in the [P4444][CF3COO]/H2O system were most seriously destroyed with increasing temperature, leading to the aggregation of cations and anions and phase separation. Furthermore, the simulations for [P4444][CF3COO]/H2O and [P4444][CH3COO]/H2O systems were also performed to reveal the effect of water contents on phase separation. It was shown that each unit volume of anion–water interaction change with temperature (ΔEinter/V) can well describe the change of experimental lowest critical solution temperature in the [P4444][CF3COO]–H2O system, which is an important predictive factor for the phase transition behavior. These findings are useful for a deeper understanding of LCST phase behavior of IL/H2O systems and would accelerate further studies on the design and application of new LCST-type ILs." @default.
• W2890877133 created "2018-09-27" @default.
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• W2890877133 date "2018-09-05" @default.
• W2890877133 modified "2023-10-14" @default.
• W2890877133 title "Effect of Anionic Structure on the LCST Phase Behavior of Phosphonium Ionic Liquids in Water" @default.
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• W2890877133 doi "https://doi.org/10.1021/acs.iecr.8b02073" @default.
• W2890877133 hasPublicationYear "2018" @default.
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