Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation

Delaunay, F.; Castillo, Alfredo Santiago Rodriguez; Couvert, Annabelle; Amrane, Abdeltif; Biard, Pierre-François; Szymczyk, Anthony; Malfreyt, Patrice; Ghoufi, Aziz

doi:10.1021/acs.jpcc.5b02081

Cited by 16 publications

(8 citation statements)

References 23 publications

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“…have demonstrated that the generic non-polarizable AMBER force field is able to reproduce RTILs physical properties 47 . This has been corroborated in a recent work where both RTIL interfacial and bulk properties were shown to be well reproduced 48 . A third RTIL, [Me 3 BuN + ][Tf 2 N − ], was described by using a revisited OPLS force field 49 .…”

Section: Methodssupporting

confidence: 76%

Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes

Ghoufi

Szymczyk

Malfreyt

2016

Sci Rep

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Over the past decade many works have focused on various aspects of the dynamics of liquids confined at the nanoscale such as e.g. water flow enhancement through carbon nanotubes (CNTs). Transport of room temperature ionic liquids (RTILs) through various nanochannels has also been explored and some conflicting findings about their translational dynamics have been reported. In this work, we focus on translational dynamics of RTILs confined in various CNTs. By means of molecular dynamics simulations we highlight a substantially enhanced diffusion of confined RTILs with an increase up to two orders of magnitude with respect to bulk-phase properties. This ultrafast diffusion of RTILs inside CNTs is shown to result from the combination of various factors such as low friction, molecular stacking, size, helicity, curvature and cooperative dynamics effects.

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Section: Methodssupporting

confidence: 76%

Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes

Ghoufi

Szymczyk

Malfreyt

2016

Sci Rep

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“…New and more effective ionic liquids with large structure and with limited viscosities to enhance solute diffusion might be synthesized in the future, trying to optimize the affinity for a large panel of VOCs. Molecular simulations can provide valuable information to guide the design of such dedicated ionic liquids [61].…”

Section: Resultsmentioning

confidence: 99%

Assessment of VOC absorption in hydrophobic ionic liquids: Measurement of partition and diffusion coefficients and simulation of a packed column

Castillo

Biard

Guihéneuf

et al. 2019

Chemical Engineering Journal

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deltif Amrane, et al.. Assessment of VOC absorption in hydrophobic ionic liquids: Measurement of partition and diffusion coefficients and simulation of a packed column. Chemical Engineering Journal, Elsevier, 2019, 360, pp. AbstractPartition coefficients of toluene and dichloromethane (DCM) in 23 hydrophobic ionic liquids (ILs), which can be used potentially for the physical absorption of volatile organic compounds (VOCs), were measured at 298 K. The partition coefficients, expressed as Henry's law constants, were 400 to 1300 times for toluene and 10 to 47 times for DCM lower in the selected ILs than in water. Thus, the toluene and DCM diffusion coefficients were measured in three high potential hydrophobic ILs and in [Bmim][NTf 2 ] using a thermogravimetric microbalance. Diffusivity measurements were performed at 298K for toluene and between 278 and 308K for DCM. Diffusion coefficients in ILs, ranging between 1 and 4×10 -11 m 2 s -1 , were from 18 to 90 times lower than in water at 298 K. The diffusion coefficients were correlated to the temperature, the solute molar volume, the IL viscosity and molar volume with an average error of 4.2%. Finally, a 3 m industrial packed column was simulated for the removal of DCM and toluene in [AllylEt 2 S][NTf 2 ] and [bmim][NTf 2 ], which both present moderate viscosities of nearly 50 mPa s at 293K. The overall mass-transfer coefficient, the removal efficiency and the pressure drop were calculated and compared to those obtained using other heavy solvents (a silicon * Corresponding author : pierre-francois.biard@ensc-rennes.fr, Tel: + 33 2 23 23 81 49 2 oil and di-(2-ethylhexyl) adipate). This prospective simulation has demonstrated a good potential of ionic liquids for the toluene removal. Nonetheless, the DCM removal efficiencies simulated were lower than 44%. It suggests that even more efficient ionic liquids can be tuned and synthesized in the future for this specific application. Highlights Toluene partition coefficients in 23 ILs were in the range 0.5-3.5 Pa m 3 mol -1  Dichloromethane partition coefficients in 23 ILs were in the range 5-17 Pa m 3 mol -1  VOC diffusion coefficients in the range 1-4×10 -11 m 2 s -1 were measured in 4 ILs  The computed toluene removal efficiency in a packed column was from 52 to 99.6%  The computed dichloromethane removal efficiency in a packed column was lower than 44% Graphical abstractVicious air containing VOC: Treated air Ionic liquid Loaded ionic liquid Metal Pall rings 3.0 m 1.0 m •Toluene •Dichloromethane Operating conditions Hydrodynamics Mass-transfer rate (K l a°) Pressure drop Removal efficiency Solvent assessment for VOC removal in a packed column Partition coefficient Diffusion coefficient Ionic liquid properties (m, r, s) Static headspace method Static thermogravimetric method Measurements Simulation •[bmim][NTf 2 ] •[AllylEt 2 S][NTf 2 ] Finally, the hydrodynamics and mass-transfer in a packed column fed with [Bmim][NTf 2 ] and [AllylEt 2 S][NTf 2 ] were simulated for DCM and toluene absorption. * AR is the affinity r...

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“…Some authors have shown problems arising from the possible nonergodicity of the Nosé–Hoover thermostat, which may cast doubt on the suitability of this method for modeling ionic liquids as done in this work. Nevertheless, the Nosé–Hoover method has been applied successfully for a large number of simulations involving the study of bulk ionic liquids , and ionic liquid interfaces as done in the present work. − …”

Section: Methodsmentioning

confidence: 99%

Theoretical Study of Amino Acid-Based Ionic Liquids Interacting with Carbon Nanosystems

et al. 2015

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The properties of 1-ethyl-3-methylimidazolium glycinate ionic liquid regarding fullerenes, graphene, and single-walled carbon nanotubes are studied using classical molecular dynamics simulations. Endohedral fullerenes forming C60 to C540 containing a variable number of confined ions are studied, and the solvation of these systems by bulk liquid phases is also studied. The adsorption of the ionic liquid on top of graphene sheets and the confinement between two sheets are also analyzed as a function of intersheet separation. Likewise, confinement inside single-walled nanotubes as a function of nanotube diameter is analyzed together with ionic mobility in comparison with bulk phases. External solvation, densification, and layering around the nanotubes are also considered. The properties of these systems involving amino acid-based ionic liquids are compared with available studies involving classical imidazolium ionic liquids with other types of ions.

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Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation

Cited by 16 publications

References 23 publications

Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes

Ultrafast diffusion of Ionic Liquids Confined in Carbon Nanotubes

Assessment of VOC absorption in hydrophobic ionic liquids: Measurement of partition and diffusion coefficients and simulation of a packed column

Theoretical Study of Amino Acid-Based Ionic Liquids Interacting with Carbon Nanosystems

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