Understanding ionic liquids from theoretical methods

Local Structure in Terms of Nearest-Neighbor Approach in 1-Butyl-3-methylimidazolium-Based Ionic Liquids: MD Simulations

“…4,62,66 It is interesting to note that in the available experimental crystal structures of C 4 mim 10-11, 18, 68, 74, 84-86 We address here these two types of cation-cation contacts through conventional RDFs (Figure 8) between the centers of imidazolium rings (CoR), and between the terminal carbon atoms of the butyl chain (C δ ). It is readily apparent that the chain-chain aggregation is much less IL specific, though it is obviously stronger than the π + -π + stacking.…”

“…In this regard computational and theoretical methods of research, in particular, atomistic simulations utilizing classical and/or ab initio force fields, represent a valuable complement and sometimes even an alternative to otherwise unfeasible experiments with ILs and IL-based systems. [3][4][5] Despite an unprecedentedly detailed description of various structural and dynamical properties that can be accessible from molecular simulations, analysis of the results of such simulations is very often based solely on the radial distribution functions (RDFs) between centers of mass. [6][7][8][9][10] Moreover, many seminal computational studies on ILs have been performed either on a single IL or on a rather narrow family of systems, e.g., chlorides, for the sake of computational efficiency, while the results have been presented as universally applicable.…”

“…Thus, in ILs bearing 1-alkyl-3-methlylimidazolium cation (C n mim + , see Figure 1 for molecular structure and atom labeling in C 4 mim + ) it is generally accepted that C-H 2 is the main H-bond donating site of the cation [13][14][15][16] and H-bonding at the rear of the imidazolium ring, i.e., at H [4][5] , is often dropped out of discussion. However, as it has been recently highlighted by us for a set of neat C 4 mim + -based ILs and for mixtures with acetonitrile, [17][18] as well as for a similar set of ion pairs considered in simulations of neat…”

Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface

“…26 ILs. [36][37][38] The capability and advantages of using theoretical methods to tackle these demanding systems were highlighted recently by Zahn et al 39 41 A strong adsorption of the IL at the graphene surface along with multiple solvation layers at the interface was recorded. Similarly, the IL's properties should be affected at the interface to different solids, such as the anatase nanoparticles used as electrode material in DSCs.…”

Theoretical Study of Renewable Ionic Liquids in the Pure State and with Graphene and Carbon Nanotubes

“…This valuable information may be obtained using computational chemistry tools, which have been used successfully for IL characterization. 38,39,40,41 Therefore, the properties of [FUET2NH][H2PO4] IL were studied in this work using a theoretical approach based both in Density Functional Theory (DFT) and classic molecular dynamics (MD) methods. The effect of pressure and temperature on IL structuring, hydrogen bonding, energetic and dynamic properties was studied for the pure 5 [FUET2NH] [H2PO4].…”