Prediction of Solubility Parameters of Lignin and Ionic Liquids Using Multi-resolution Simulation Approaches

2021 ◽  
Author(s):  
Mood Mohan ◽  
Kaixuan Huang ◽  
Venkataramana Pidatala ◽  
Blake Simmons ◽  
Seema Singh ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Molecular Species ◽  
Solubility Parameter ◽  
Solubility Parameters ◽  
Resolution Simulation

The solubility parameter (SP) of a molecular species is a vital feature that evaluates polarity and quantifies the ‘like-seeks-like' principle, which is used in chemistry to screen solvents for dissolution....

scholarly journals Practical Determination of the Solubility Parameters of 1-Alkyl-3-methylimidazolium Bromide ([CnC1im]Br, n = 5, 6, 7, 8) Ionic Liquids by Inverse Gas Chromatography and the Hansen Solubility Parameter

Molecules ◽  
2019 ◽  
Vol 24 (7) ◽  
pp. 1346 ◽  
Author(s):  
Qiao-Na Zhu ◽  
Qiang Wang ◽  
Yan-Biao Hu ◽  
Xawkat Abliz
Keyword(s):  
Gas Chromatography ◽  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Solubility Parameter ◽  
Room Temperature ◽  
Inverse Gas Chromatography ◽  
Retention Volume ◽  
Solubility Parameters ◽  
Hansen Solubility Parameter ◽  
Hansen Solubility

The physicochemical properties of four 1-alkyl-3-methylimidazolium bromide ([CnC1im]Br, n = 5, 6, 7, 8) ionic liquids (ILs) were investigated in this work by using inverse gas chromatography (IGC) from 303.15 K to 343.15 K. Twenty-eight organic solvents were used to obtain the physicochemical properties between each IL and solvent via the IGC method, including the specific retention volume and the Flory–Huggins interaction parameter. The Hildebrand solubility parameters of the four [CnC1im]Br ILs were determined by linear extrapolation to be δ 2 ( [ C 5 C 1 im ] Br ) = 25.78 (J·cm−3)0.5, δ 2 ( [ C 6 C 1 im ] Br ) = 25.38 (J·cm−3)0.5, δ 2 ( [ C 7 C 1 im ] Br ) =24.78 (J·cm−3)0.5 and δ 2 ( [ C 8 C 1 im ] Br ) = 24.23 (J·cm−3)0.5 at room temperature (298.15 K). At the same time, the Hansen solubility parameters of the four [CnC1im]Br ILs were simulated by using the Hansen Solubility Parameter in Practice (HSPiP) at room temperature (298.15 K). The results were as follows: δ t ( [ C 5 C 1 im ] Br ) = 25.86 (J·cm−3)0.5, δ t ( [ C 6 C 1 im ] Br ) = 25.39 (J·cm−3)0.5, δ t ( [ C 7 C 1 im ] Br ) = 24.81 (J·cm−3)0.5 and δ t ( [ C 8 C 1 im ] Br ) = 24.33 (J·cm−3)0.5. These values were slightly higher than those obtained by the IGC method, but they only exhibited small errors, covering a range of 0.01 to 0.1 (J·cm−3)0.5. In addition, the miscibility between the IL and the probe was evaluated by IGC, and it exhibited a basic agreement with the HSPiP. This study confirms that the combination of the two methods can accurately calculate solubility parameters and select solvents.

Chameleonic Behavior of Ionic Liquids and Its Impact on the Estimation of Solubility Parameters

2011 ◽  
Vol 115 (44) ◽  
pp. 12879-12888 ◽  
Author(s):  
Marta L. S. Batista ◽  
Catarina M. S. S. Neves ◽  
Pedro J. Carvalho ◽  
Rafiqul Gani ◽  
João A. P. Coutinho
Keyword(s):  
Ionic Liquids ◽  
Solubility Parameters

scholarly journals Tuning the Solubility Parameters of Carbon Nanotubes by Means of Their Adducts with Janus Pyrrole Compounds

Nanomaterials ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 1176
Author(s):  
Daniele Locatelli ◽  
Vincenzina Barbera ◽  
Luigi Brambilla ◽  
Chiara Castiglioni ◽  
Annalisa Sironi ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Solubility Parameter ◽  
Reaction Pathway ◽  
Aqueous Dispersion ◽  
Solubility Parameters ◽  
High Yield ◽  
Primary Amines ◽  
Multiwalled Carbon ◽  
Chemical Structures ◽  
Carbon Efficiency

The solubility parameters of multiwalled carbon nanotubes (CNTs) was tuned via their chemical modification with pyrrole compounds (PyCs), by means of a simple and sustainable methodology. PyCs were synthesized with high atom efficiency through the Paal–Knorr reaction of primary amines with 2,5-hexanedione, in the absence of solvents and catalysts. Methylamine, 1-dodecylamine, 2-amino-1,3-propanediol, and 3-(triethoxysilyl)propan-1-amine were selected. PyCs are characterized by two moieties, the pyrrole ring and the substituent of the nitrogen atom, and can be considered as Janus molecules. The functionalization of CNTs occurred with a high yield by simply heating CNTs and PyC. The whole reaction pathway did not produce any waste and was characterized by a carbon efficiency up to almost 100%. Thanks to the variety of PyC chemical structures, the CNT solubility parameter was modified in a pretty broad range of values, in the expected direction. Stable CNT dispersions were prepared in different solvents. From the aqueous dispersion, coating layers were prepared with high electrical conductivity, larger with respect to a top commercial product. The “pyrrole methodology” reported here is based on one reaction and allows almost infinite variations of the CNT solubility parameter, thus promoting their compatibility with target matrices and allowing the preparation of nanocomposite materials with improved properties. This work thus paves the way for a highly efficient exploitation of CNTs.

The complex structure of ionic liquids at an atomistic level: from “red-and-greens” to charge templates

2014 ◽  
Vol 86 (2) ◽  
pp. 119-133 ◽  
Author(s):  
Karina Shimizu ◽  
Carlos E.S. Bernardes ◽  
José N. Canongia Lopes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Ab Initio ◽  
Molecular Species ◽  
Molecular Level ◽  
Complex Structure ◽  
Molecular Ions ◽  
Solid Substrates ◽  
Pure Substances ◽  
Species Mixtures

Abstract In this article, we discuss how the relation between interactions and structure in ionic liquids (ILs) can be probed at a molecular level using ab initio and molecular dynamics (MD) methodologies. The first part of the discussion will focus on the unique and complex properties of ILs as pure substances including the existence of an extended and flexible polar network and the possibility of a second nanosegregated subphase containing the nonpolar residues of the molecular ions that constitute some ILs. The discussion will then be extended to IL plus molecular species mixtures/solutions. In this context the concept of ILs as charge templates for the electronic make-up of the molecular species will be analyzed at length. Finally, that concept will be extended to ILs adsorbed over solid substrates.

Sign in / Sign up

Export Citation Format

Share Document