Modelling biocompatible ionic liquids based on organic acids and amino acids: challenges for computational models and future perspectives

Abstract

In this short review I shall highlight the basic principle and the difficulties that arise in attempting the computational modeling of seemingly symple systems which hide an unexpected complexity. The...

Applications of Ionic Liquids in Carboxylic Acids Separation

“…In order to improve these issues, several alternatives have been investigated: the use of microwaves or ultrasounds as alternatives for reflux heating, which allows the significant reduction of both reaction time and the use of organic solvents [13,27]. One other possibility analyzed was the use of renewable sources [28,29] for ionic liquid production: amino acids [30][31][32][33][34][35][36], polysaccharides (cellulose, chitin, and starch, but also fructose, glucose, galactose and arabinose obtained from polysaccharides) [37][38][39][40][41][42][43][44], fatty acids [45][46][47][48][49], organic acids [9,[50][51][52]. The synthesis of this type of bio-ionic liquids, involves less steps but requires the use of large amounts of toxic solvents and the yield varies between 35 and 85%, so further studies are still required [14].…”

“…These organic salts with outstanding properties in different fields (Figure 1) have become of major interest to scientists involved in a diverse suite of specializations [2][3][4]. Bio-based ILs have as precursors choline, glycinebetaine (N,N,N-tri (methyl) (2-dodecyloxy-2-oxomethyl)-1-ammonium docusate; N,N,N-tri (methyl) (2-dodecyloxy-2-oxomethyl)-1-ammonium thiocyanate [5]), purine and pyrimidine nucleobases (1-n-alkyl-3-methylimidazolium based nucleobases ionic liquids [6]), carbohydrates (D-xylose derived imidazolium-based chiral ionic liquids [7]), amino acids ( [Cho] [AA] ILs [8]), organic acids (protic ionic liquids based on strong organic acids: trifluoracetate, methanesulfonate, and triflate of triethylammonium [9]) and can be a more economical solution for industrial separations.…”

A Computational Analysis of the Reaction of SO2 with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids

“…In analogy with what has been seen for CO 2 [ 19 , 20 ], we explore the reaction mechanisms between an amino acid (AA) anion and SO 2 . Amino acid-based ILs (AAILS) have attracted the interest of a part of the research community because of their intrinsic biocompatibility [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ] and, in particular, have been implemented as efficient chemisorbing media for CO 2 absorption from flue gas [ 30 , 31 , 32 , 33 , 34 , 35 , 36 ].…”