241. Densities of some binary liquid mixtures. Part I

Griffiths, V. S.

doi:10.1039/jr9520001326

Cited by 20 publications

(8 citation statements)

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“…Dynamical quantities for the time correlation functions were output every 7 fs and the configuration of the system was output every 70 fs. The densities, [39][40][41] volume fractions, and number of molecules in each simulation are listed in Table I.…”

Section: B Molecular Dynamics Simulationsmentioning

confidence: 99%

Spectroscopy and dynamics of mixtures of water with acetone, acetonitrile, and methanol

Venables

Schmuttenmaer

2000

The Journal of Chemical Physics

200

212

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Binary mixtures of water with acetone, acetonitrile, and methanol over their entire range of compositions have been studied spectroscopically and by using molecular dynamics ͑MD͒ simulations. We report absorption coefficients and indices of refraction over a frequency range from 3 to 55 cm Ϫ1 , and from 400 to 1200 cm Ϫ1. The far-infrared absorption of the mixtures is substantially less than that for ideal mixtures, and Debye time constants calculated from the spectra are longer for the real than for the ideal mixtures. Significant composition dependence is observed in the high frequency librational spectra of the mixtures, and is reproduced by the MD simulations. Single dipole and angular velocity spectra are also reported, as are detailed changes in the hydrogen bonding environment in the mixtures. There is a loss of tetrahedral water structure on mixing, yet water molecules have a strong tendency to aggregate, especially in the acetone and acetonitrile mixtures. Spatial distribution functions are reported for the acetone/water system.

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Section: B Molecular Dynamics Simulationsmentioning

confidence: 99%

Spectroscopy and dynamics of mixtures of water with acetone, acetonitrile, and methanol

Venables

Schmuttenmaer

2000

The Journal of Chemical Physics

200

212

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“…Figure10. Theoretical values of concentration fluctuation calculated from eq 4 and 5 for / = 18 and for various gand s values.…”

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Light-scattering study of clathrate hydrate formation in binary mixtures of tert-butyl alcohol and water. 2. Temperature effect

Iwasaki¹,

Fujiyama²

1979

J. Phys. Chem.

116

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Publication costs assisted by the Ministry of Education Temperature dependence of the concentration fluctuations, {( )2), was observed for binary mixtures of ferf-butyl alcohol (TBA)-water and dioxane-water at various concentrations by the use of light-scattering spectra.In TBA-water mixtures the rapid increase of {( )2) values due to the temperature increase in the range of 17.5-63 °C was observed for xTBA > 0.05, where xTBA is the mole fraction of TBA. This result is reasonably interpreted by considering the breakdown of the clathrate hydrate-like structure and the growth of the water part of the local structure which is composed of water and TBA molecules. In contrast to the result observed for TBA-water mixtures, the {{ )2) values observed for dioxane-water mixtures are small and hardly change magnitude in the temperature range 18-49.5 °C. The analysis of this result suggests that the clathrate hydrate-like structure does not exist in dioxane-water mixtures.

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“…The choice of a non-ionic ligand minimizes the effect of electrostatic contributions to AH and AS for metal complex formation, avoids the complication of ion-pairing in a solvent of low dielectric constant, and focuses attention on solvation effects. Aqueous dioxane is less structured than water, the density being greater than that for an ideal mixture at all compositions (3,4). The basicities of amines are lower in aqueous dioxane than in water and for ethylenediamine basicity is at a minimum at compositions close to 50% (v/v) (5,6).…”

Section: Introductionmentioning

confidence: 99%

Reactions of triethylenetetramine with protons and bivalent zinc, cadmium, and lead in aqueous solution and aqueous dioxane (50% v/v)

Powell¹

1979

Can. J. Chem.

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The reactions of triethylenetetramine with protons and with bivalent Zn, Cd, and Pb have been studied in aqueous solution and in 50% (v/v) aqueous 1,4-dioxane, 25"C, I = 0.10 M KNO,. log K (potentiometric) and AH (calorimetric) data are interpreted in terms of electrostatic effects and solvation effects operative in the two solvents. Introduction the less structured solvent DMSO made important The stabilities of metal complexes are determined by an interplay of many factors including metal ion size and electronic configuration, ligand basicity and ring size, and donor atom orbital energies. The distinctive patterns of affinity which class A and class B metal ions have for different types of donor atoms relate to the factors which enhance either ionic or covalent (o and n) bond formation, and to the contribution which metal ion and ligand solvation

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241. Densities of some binary liquid mixtures. Part I

Cited by 20 publications

References 0 publications

Spectroscopy and dynamics of mixtures of water with acetone, acetonitrile, and methanol

Spectroscopy and dynamics of mixtures of water with acetone, acetonitrile, and methanol

Light-scattering study of clathrate hydrate formation in binary mixtures of tert-butyl alcohol and water. 2. Temperature effect

Reactions of triethylenetetramine with protons and bivalent zinc, cadmium, and lead in aqueous solution and aqueous dioxane (50% v/v)

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