New force field for molecular simulation of guanidinium-based ionic liquids

Article Abstract:

An all atom force field based on AMBER is proposed for new class of N,N,N',N'-tetramethylguanidium-based ionic liquids. It is found that the ionic liquids have extremely high cohesive energy densities and heats of vaporization due to which they have very low vapor pressures and the two anions locate next to the hydrogen atoms in the amino-group terminal and other anions within the first solvation shell most likely distribute above or below the plane or around the methyl.

Analysis, Molecular dynamics, Ionic solutions

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Ionic Interactions in aqueous mixtures of NaCL with Guanidinium Chloride: Osmotic coefficients, Densities, Speeds of Sound, Surface Tensions, Viscosities, and the Derived Properties

Article Abstract:

The isopiestic osmotic coefficients, densities and speeds of sound of aqueous mixtures of NaCL with guanidinium chloride (GnCL) at different ionic strengths with varying compositions at 298.15 K is measured with view to determine the ionic interactions. It is observed that the binary and ternary interaction terms play an important role in the accurate representation of the osmotic coefficients, activity coefficients, volumes, and compressibilities of the mixtures.

Chemistry, Physical and theoretical, Physical chemistry

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Ionic interactions from the mixing of NaCl with the acetate, nitrate, perchlorate, and sulfate salts of guanidinium in water

Article Abstract:

Experimental isopiestic osmotic coefficient measurements were used to investigate ionic interactions. Pitzer theory computed the mixing effects of symmetrical and unsymmetrical mixing of ions.

Water chemistry, Ions

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