scholarly journals Martini Coarse-Grained Models of Imidazolium-Based Ionic Liquids: From Nanostructural Organization to Liquid-Liquid Extraction

2020 ◽  
Author(s):  
Luis Itza Vazquez-Salazar ◽  
Michele Selle ◽  
Alex H. de Vries ◽  
Siewert-Jan Marrink ◽  
Paulo C. T. Souza
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Rational Design ◽  
Value Added ◽  
Liquid Extraction ◽  
Coarse Grained ◽  
Great Success ◽  
Liquid Liquid Extraction ◽  
Martini Force Field ◽  
Wide Range

<div> <div> <div> <p>Ionic liquids (IL) are remarkable green solvents, which find applications in many areas of nano- and biotechnology including extraction and purification of value-added compounds or fine chemicals. These liquid salts possess versatile solvation properties that can be tuned by modifications in the cation or anion structure. So far, in contrast to the great success of theoretical and computational methodologies applied to other fields, only a few IL models have been able to bring insights towards the rational design of such solvents. In this work, we develop coarse-grained (CG) models for imidazolium-based ILs using a new version of the Martini force field. The model is able to reproduce the main structural properties of pure ILs, including spatial heterogeneity and global densities over a wide range of temperatures. More importantly, given the high intermolecular compatibility of the Martini force field, this new IL CG model opens the possibility of large-scale simulations of liquid-liquid extraction experiments. As examples, we show two applications, namely the extraction of aromatic molecules from a petroleum oil model and the extraction of omega-3 polyunsaturated fatty acids from a fish oil model. In semi-quantitative agreement with the experiments, we show how the extraction capacity and selectivity of the IL could be affected by the cation chain length or addition of co-solvents. </p> </div> </div> </div>

scholarly journals Martini Coarse-Grained Models of Imidazolium-Based Ionic Liquids: From Nanostructural Organization to Liquid-Liquid Extraction

2020 ◽  
Author(s):  
Luis Itza Vazquez-Salazar ◽  
Michele Selle ◽  
Alex H. de Vries ◽  
Siewert-Jan Marrink ◽  
Paulo C. T. Souza
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Rational Design ◽  
Value Added ◽  
Liquid Extraction ◽  
Coarse Grained ◽  
Great Success ◽  
Liquid Liquid Extraction ◽  
Martini Force Field ◽  
Wide Range

<div> <div> <div> <p>Ionic liquids (IL) are remarkable green solvents, which find applications in many areas of nano- and biotechnology including extraction and purification of value-added compounds or fine chemicals. These liquid salts possess versatile solvation properties that can be tuned by modifications in the cation or anion structure. So far, in contrast to the great success of theoretical and computational methodologies applied to other fields, only a few IL models have been able to bring insights towards the rational design of such solvents. In this work, we develop coarse-grained (CG) models for imidazolium-based ILs using a new version of the Martini force field. The model is able to reproduce the main structural properties of pure ILs, including spatial heterogeneity and global densities over a wide range of temperatures. More importantly, given the high intermolecular compatibility of the Martini force field, this new IL CG model opens the possibility of large-scale simulations of liquid-liquid extraction experiments. As examples, we show two applications, namely the extraction of aromatic molecules from a petroleum oil model and the extraction of omega-3 polyunsaturated fatty acids from a fish oil model. In semi-quantitative agreement with the experiments, we show how the extraction capacity and selectivity of the IL could be affected by the cation chain length or addition of co-solvents. </p> </div> </div> </div>

scholarly journals Martini coarse-grained models of imidazolium-based ionic liquids: from nanostructural organization to liquid–liquid extraction

2020 ◽  
Vol 22 (21) ◽  
pp. 7376-7386 ◽  
Author(s):  
Luis Itza Vazquez-Salazar ◽  
Michele Selle ◽  
Alex H. de Vries ◽  
Siewert J. Marrink ◽  
Paulo C. T. Souza
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Structural Properties ◽  
Liquid Extraction ◽  
Coarse Grained ◽  
Liquid Liquid Extraction ◽  
Martini Force Field ◽  
Nanostructural Organization

New coarse-grained models for imidazolium-based ionic liquids (ILs) were developed using the Martini force field. They were able to not only reproduce the structural properties but also allow simulations of liquid–liquid extraction experiments.

scholarly journals Application of the Dehydration Homogeneous Liquid–Liquid Extraction (DHLLE) Sample Preparation Method for Fingerprinting of Honey Volatiles

Molecules ◽  
2021 ◽  
Vol 26 (8) ◽  
pp. 2277
Author(s):  
Piotr M. Kuś ◽  
Igor Jerković
Keyword(s):  
Carboxylic Acid ◽  
Sample Preparation ◽  
Preparation Method ◽  
Liquid Extraction ◽  
Sample Preparation Method ◽  
Phenyllactic Acid ◽  
Homogeneous Liquid ◽  
Liquid Liquid Extraction ◽  
Wide Range ◽  
Chemical Groups

Recently, we proposed a new sample preparation method involving reduced solvent and sample usage, based on dehydration homogeneous liquid–liquid extraction (DHLLE) for the screening of volatiles and semi-volatiles from honey. In the present research, the method was applied to a wide range of honeys (21 different representative unifloral samples) to determine its suitability for detecting characteristic honey compounds from different chemical classes. GC-FID/MS disclosed 130 compounds from different structural and chemical groups. The DHLLE method allowed the extraction and identification of a wide range of previously reported specific and nonspecific marker compounds belonging to different chemical groups (including monoterpenes, norisoprenoids, benzene derivatives, or nitrogen compounds). For example, DHLLE allowed the detection of cornflower honey chemical markers: 3-oxo-retro-α-ionols, 3,4-dihydro-3-oxoedulan, phenyllactic acid; coffee honey markers: theobromine and caffeine; linden honey markers: 4-isopropenylcyclohexa-1,3-diene-1-carboxylic acid and 4-(2-hydroxy-2-propanyl)cyclohexa-1,3-diene-1-carboxylic acid, as well as furan derivatives from buckwheat honey. The obtained results were comparable with the previously reported data on markers of various honey varieties. Considering the application of much lower volumes of very common reagents, DHLLE may provide economical and ecological advantages as an alternative sample preparation method for routine purposes.

scholarly journals Liquid-Liquid Extraction in Systems Containing Butanol and Ionic Liquids – A Review

2017 ◽  
Vol 38 (1) ◽  
pp. 97-110 ◽  
Author(s):  
Artur Kubiczek ◽  
Władysław Kamiński
Keyword(s):  
Ionic Liquids ◽  
Room Temperature ◽  
Liquid Extraction ◽  
Butanol Production ◽  
Model Liquid ◽  
New Class ◽  
Liquid Liquid Extraction ◽  
Liquid Systems ◽  
Nrtl Equation ◽  
Equilibrium Data

AbstractRoom-temperature ionic liquids (RTILs) are a moderately new class of liquid substances that are characterized by a great variety of possible anion-cation combinations giving each of them different properties. For this reason, they have been termed as designer solvents and, as such, they are particularly promising for liquid-liquid extraction, which has been quite intensely studied over the last decade. This paper concentrates on the recent liquid-liquid extraction studies involving ionic liquids, yet focusing strictly on the separation of n-butanol from model aqueous solutions. Such research is undertaken mainly with the intention of facilitating biological butanol production, which is usually carried out through the ABE fermentation process. So far, various sorts of RTILs have been tested for this purpose while mostly ternary liquid-liquid systems have been investigated. The industrial design of liquid-liquid extraction requires prior knowledge of the state of thermodynamic equilibrium and its relation to the process parameters. Such knowledge can be obtained by performing a series of extraction experiments and employing a certain mathematical model to approximate the equilibrium. There are at least a few models available but this paper concentrates primarily on the NRTL equation, which has proven to be one of the most accurate tools for correlating experimental equilibrium data. Thus, all the presented studies have been selected based on the accepted modeling method. The reader is also shown how the NRTL equation can be used to model liquid-liquid systems containing more than three components as it has been the authors’ recent area of expertise.

Experimental and numerical investigation of electrostatic spray liquid-liquid extraction with ionic liquids

2012 ◽  
Vol 33 (1) ◽  
pp. 167-183 ◽  
Author(s):  
Marek Krawczyk ◽  
Kamil Kamiński ◽  
Jerzy Petera
Keyword(s):  
Ionic Liquids ◽  
Numerical Investigation ◽  
High Viscosity ◽  
Liquid Extraction ◽  
Separation Processes ◽  
Organic Mixture ◽  
Liquid Liquid Extraction ◽  
Key Factor ◽  
A New Technique ◽  
Electrostatic Spray

Experimental and numerical investigation of electrostatic spray liquid-liquid extraction with ionic liquids A new concept of an electrostatic spray column for liquid-liquid extraction was investigated. An important problem for separation processes is the presence of azeotropic or close-boiling mixtures in their production, for example heptane with ethanol, since the separation is impossible by ordinary distillation. The use of ionic liquids (IL) as a dispersed solvent specially engineered for any specific organic mixture in terms of selectivity is a key factor to successful separation. As IL present particularly attractive combination of favorable characteristics for the separation of heptane and ethanol, in this work we use 1-butyl-3-methylimidazolium methyl sulfate [BMIM][MeSO4]. Because of high viscosity and relatively high cost of IL a new technique was introduced, consisting in the electrostatically spray generation to enhance the mass transport between the phases. In order to optimally design the geometry of the contactor a series of numerical simulation was performed. Especially multi-nozzle variants for better exploitation of contactor volume were investigated. Experiments showed excellent possibility of control of the dispersion characteristics by applied voltage and thus control of the rate of extraction. The preliminary simulations based on our mathematical model for a three nozzle variant exhibited visual agreement with the theory of electrostatics.

ZIF-8-porous ionic liquids for the extraction of 2,2,3,3-tetrafluoro-1-propanol and water mixture

2021 ◽  
Author(s):  
Zenghui Wang ◽  
Pingping Zhao ◽  
Jimin Wu ◽  
Jun Gao ◽  
Lianzheng Zhang ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Special Class ◽  
Liquid Extraction ◽  
Water Mixture ◽  
Liquid Liquid Extraction

The design of stable ionic liquids (ILs) has become crucial for efficient liquid-liquid extraction (LLE) of alcohol and water. Porous ionic liquids (PILs), as a special class of ILs, have...

Liquid–liquid extraction of hydroxytyrosol, tyrosol, and oleuropein using ionic liquids

2018 ◽  
Vol 54 (17) ◽  
pp. 2895-2906 ◽  
Author(s):  
Romero Julio ◽  
Carlos Zambra ◽  
Gastón Merlet ◽  
Rene Cabezas ◽  
Gonzalo Correa ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Liquid Extraction ◽  
Liquid Liquid Extraction

scholarly journals Gelation Impairs Phase Separation and Small Molecule Migration in Polymer Mixtures

Polymers ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 1576
Author(s):  
Biswaroop Mukherjee ◽  
Buddhapriya Chakrabarti
Keyword(s):  
Phase Separation ◽  
Rational Design ◽  
Surface Segregation ◽  
Multiscale Methods ◽  
Coarse Grained ◽  
Polymer Gel ◽  
Polymer Mixtures ◽  
Separation Processes ◽  
Surface Migration ◽  
Wide Range

Surface segregation of the low molecular weight component of a polymeric mixture is a ubiquitous phenomenon that leads to degradation of industrial formulations. We report a simultaneous phase separation and surface migration phenomena in oligomer–polymer ( O P ) and oligomer–gel ( O G ) systems following a temperature quench that induces demixing of components. We compute equilibrium and time varying migrant (oligomer) density profiles and wetting layer thickness in these systems using coarse grained molecular dynamics (CGMD) and mesoscale hydrodynamics (MH) simulations. Such multiscale methods quantitatively describe the phenomena over a wide range of length and time scales. We show that surface migration in gel–oligomer systems is significantly reduced on account of network elasticity. Furthermore, the phase separation processes are significantly slowed in gels leading to the modification of the well known Lifshitz–Slyozov–Wagner (LSW) law ℓ ( τ ) ∼ τ 1 / 3 . Our work allows for rational design of polymer/gel–oligomer mixtures with predictable surface segregation characteristics that can be compared against experiments.

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