Molecular force field for ionic liquids III: Imidazolium, pyridinium, and phosphonium cations; Chloride, bromide, and dicyanamide anions

Article Abstract:

The calculations of equilibrium thermodynamic and structural properties concerning the cations alkylimidazolium, tetra-alkylphosphonium, and N-alkylpyridinium, and anions chloride, bromide, and dicyanamide is reported. The results show that the rotation of the methyl group around the NAP-C1 bond in N-methylimidazolium is almost free, whereas the C1-C2 bond in longer alkyl chains adopts an orientation perpendicular to the aromatic ring.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Bromine Compounds, Thermal properties, Thermodynamics, Chlorine compounds, Structure, Pyridinium compounds

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Nonplanar, polar, and associating solutes in ionic liquids

Article Abstract:

A structural analysis is performed on the solvation of nonpolar, polar and associating solutes in imidazolium-based ionic liquids. The analysis has confirmed that the solvation of nonpolar, polar or associating solutes in the ionic liquids can be very diverse, given the presence of the segregated domains.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Imidazole, Chemical bonds, Atomic properties

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Nanostructural organization in ionic liquids

Article Abstract:

The nanometer-scale structuring in room-temperature ionic liquids of family 1-alkyl-3-methylimidazolium is observed using molecular simulation. The consequences of these nonstructural features on the properties of the ionic liquids are analyzed.

Nanotechnology

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