Multiscale modeling of CO2 capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods.

This work employs a combination of density functional theory-infrared (IR), conductor-like screening model for real solvents (COSMO-RS), and molecular dynamic (MD) methods to investigate the impact of hydroxyl functional groups on CO2 capture within dicationic ionic liquids (DILs). The COSMO-RS reveals that hydroxyl groups in DILs reduce the macroscopic solubility of CO2 but improve the selectivity of CO2 over CO, H2, and CH4 gases. Quantum methods in the gas phase and MD simulations in the liquid phase were conducted to delve deeper into the underlying mechanisms.

CO capture using dicationic ionic liquids (DILs): Molecular dynamics and DFT-IR studies on the role of cations.

Dicationic ionic liquids (DILs) have been shown to be useful as an effective solvent for the absorption of CO. However, compared to monocationic ionic liquids (MILs), they have been less investigated for this application. Previous studies on MIL-CO systems have shown that anions play the main role in tuning CO capture, but the partial negative charge on the oxygens of CO may interact with cation centers and, especially, for DILs with two charge centers, the role of cations can be significant.

DFT and COSMO-RS studies on dicationic ionic liquids (DILs) as potential candidates for CO capture: the effects of alkyl side chain length and symmetry in cations.

A few studies on CO capture using dicationic ionic liquids (DILs) show that they are more promising absorbents for CO capture than monocationic ILs (MILs). Ion-ion, ion-CO and DIL molecule-CO interactions are important for understanding the performance-structure-property relationships for the rational design of DILs for CO capture applications. However, the role of these interactions in determining CO solubility in DILs is unclear.

Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-heterogeneities in Dicationic Ionic Liquids.

The molecular dynamics simulations and Voronoi tessellation analysis of two dicationic ionic liquids (DILs) including [C(mim)][NTf] and [C(mim)C][NTf] have been carried out to investigate the effects of side alkyl chain length on the structural and dynamical micro-heterogeneity of these DILs. Radial distribution functions (RDFs), spatial distribution functions (SDFs), and also neighborhood analysis of ions have been calculated to determine the arrangement of the nearest neighboring ions. To better understand the hydrogen-bonding network, microstructures, inter- and intramolecular orientations of ions in the studied DILs, different kinds of combined distribution functions (CDFs) were computed and analyzed.

Structure and Dynamics in Amino Acid Choline-Based Ionic Liquids: A Combined QTAIM, NCI, DFT, and Molecular Dynamics Study.

Amino acid choline-based ionic liquids (AACBILs) have high biodegradability, low toxicity, availability, low cost, and high thermal stability compared to the traditional ionic liquids (ILs). In this work, the volumetric, structural, and dynamical properties of three AACBILs, that is, choline alanine ([CH][Ala]), choline β-alanine ([CH][β-Ala]), and choline phenylalanine ([CH][Phe]) were investigated using the quantum mechanical calculations and also molecular dynamics simulations in both gas and liquid phases. The density functional theory calculations, noncovalent interactions, and also the quantum theory of atoms in molecules methods have been used to investigate the hydrogen bonds, interaction energies, and also charge transfers between the ions of the studied ILs.

A combined molecular dynamics simulation and quantum mechanics study on the physisorption of biodegradable CBNAILs on -BN nanosheets.

The nanoscopic structure of biodegradable choline-based naphthenic acid ionic liquids near the hexagonal boron-nitride (-BN) surface was analyzed using quantum mechanics calculations and molecular dynamics simulations. The effects of the type of the ring (aliphatic or aromatic) and the size of the ring in the anion counterpart of the aliphatic ionic liquids (ILs) on the configurations, binding energies, orbital energies, density of states, charge transfer, and thermochemistry of adsorption of ILs on the -BN surface were investigated. Also the significance of non-covalent interactions on the adsorption of ILs was disclosed from the quantum theory of atoms in molecule.

Nanoscopic Study on Aliphatic Choline-Based Naphthenic Acid Ionic Liquids: Structural and Dynamical Properties.

The structural and dynamical properties of two cholinium-based naphthenic acid ionic liquids (CBNAILs), namely, cholinium cyclopentane carboxylate ([CH][CPC]) and cholinium cyclohexane carboxylate ([CH][CHC]) have been studied using the classical molecular dynamics simulations and quantum mechanical methods. The results have also been compared with corresponding aromatic ones. Interaction energies, charge transfers, and hydrogen bondings between the studied ion pairs were investigated by density functional theory calculations and also the theory of atoms in molecules.