Multiscale Studies on Ionic Liquids

Abstract

Ionic liquids (ILs) offer a wide range of promising applications because of their much enhanced properties. However, further development of such materials depends on the fundamental understanding of their hierarchical structures and behaviors, which requires multiscale strategies to provide coupling among various length scales. In this review, we first introduce the structures and properties of these typical ILs. Then, we introduce the multiscale modeling methods that have been applied to the ILs, covering from molecular scale (QM/MM), to mesoscale (CG, DPD), to macroscale (CFD for unit scale and thermodynamics COSMO-RS model and environmental assessment GD method for process scale). In the following section, we discuss in some detail their applications to the four scales of ILs, including molecular scale structures, mesoscale aggregates and dynamics, and unit scale reactor design and process design and optimization of typical IL applications. Finally, we address the concluding remarks of multiscale strategies in the understanding and predictive capabilities of ILs. The present review aims to summarize the recent advances in the fundamental and application understanding of ILs.

Enterprise Ionic Liquids Database (ILUAM) for Use in Aspen ONE Programs Suite with COSMO-Based Property Methods

“…An affordable solution, at the current state of the art, is to combine predictive methods to estimate the properties of the ILs and their mixtures 11 with the process simulation 7 . This solution has been addressed by several research groups in different application fields and using rather dissimilar strategies 7,[12][13][14][15][16][17][18][19] .…”

“…This solution has been addressed by several research groups in different application fields and using rather dissimilar strategies 7,[12][13][14][15][16][17][18][19] . In particular, our group has been worked 20 in the integration of the molecular modeling and the process simulation via the COSMO-based 21,22 In the last five years, we have successfully applied COSMO-based/Aspen Plus (Aspen HYSYS) procedure to the design and analysis of new different processes using ILs: absorption of toluene in packed/tray columns 30 , absorption refrigeration cycles 31 , aromatic-aliphatic separation by liquidliquid extraction 25,32,33 , extractive distillation 34 and CO 2 capture by physical absorption 9 .…”

Ionic‐Liquid‐Functionalized UiO‐66 Framework: An Experimental and Theoretical Study on the Cycloaddition of CO2 and Epoxides

“…[11][12][13][14][15][16][17][18][19][20] Cyclic carbonates are highly stable compounds; thus, long-term sequestration of CO 2 is possible. [26,27] Over the past decades, many supported IL-phase( SILP) heterogeneousc atalysts with silicag els, SiO 2 / Al 2 O 3 ,a ctivated carbon,T iO 2 ,a nd mesoporous silica as porous support materials have been reported for various catalytic reactions. [21][22][23][24] Ionic liquids( ILs), [25] that is, salts comprising an organic cation and inorganic anion, have gained prominence in the field of catalysis due to their elite physicochemical properties such as meltingp oint, immiscibility with organic solvents, liquid state at room temperature,n onvolatility even at high temperature, viscosity,a nd structural versatility with various functional groups.…”

Synthesis and Aggregation Behavior of Trisiloxane Ionic Liquids in Aqueous Solution

“…Owing to the unique physicochemical properties, such as insignificant vapor pressure, nonflammability, outstanding catalytic properties, and so on, ionic liquids (IL) have been widely investigated and used during the past few decades. Especially, ionic liquid‐based surfactants, consisting of charged hydrophilic headgroups and nonpolar hydrophobic groups, are increasingly under the spotlight (Bowers et al, ; Dong et al, ; Garcia et al, ; Jungnickel et al, ; Rogers and Seddon, ; Shi et al, ).…”