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TES buffer-induced phase separation of aqueous solutions of several water-miscible organic solvents at 298.15 K: Phase diagrams and molecular dynamic simulations
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10.1063/1.4809995
/content/aip/journal/jcp/138/24/10.1063/1.4809995
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4809995

Figures

Image of Scheme 1.
Scheme 1.

The protonation equilibria of TES buffer.

Image of FIG. 1.
FIG. 1.

Phase diagrams of TES in aqueous solutions of THF (a), 1,3-dioxolane (b), 1,4-dioxane (c), 1-propanol (d), 2-propanol (e), and -butanol (f), acetonitrile (g), and acetone (h) at 298.15 K and atmospheric pressure. The symbols (●, red), (●, blue), and (■) represent the solid (TES) solubilities in homogeneous liquid phase (SLE), phase boundary data of SLLE, and binodal data of LLE, respectively. The symbol (★) refers to the compositions of the MD simulations. Solid lines show the phase boundary values calculated from Eq. (3) .

Image of FIG. 2.
FIG. 2.

Photographs of TES-induced liquid phase separation for aqueous solutions of THF; and the color is due to red 60 dyestuff.

Image of FIG. 3.
FIG. 3.

MD snapshots showing the H-bonds between TES and water molecules within hydrogen-bonding distances (0.35 nm), obtained from MD simulations for M2 system at 15 ns (a). The RDFs for H-bond sites of TES molecule with water's atoms (black, O(SO )−H), (red, O(OH)−H), (blue, H(NH)−O), (green, H(OH)−O), and (magenta, S(SO )−H) (b), as well as (black, O−O) and (red, H−O) RDFs (c), those obtained from MD simulations for M3 system.

Image of FIG. 4.
FIG. 4.

The electrostatic potential (ESP) of TES in water which was mapped on an electron-density isosurface (a). The RDFs of (b) (H(NH)−O) and (c) (H(OH)−O) obtained from MD simulations of M4 (black), M5 (red), M6 (blue), M7 (green), and M8 (magenta).

Image of FIG. 5.
FIG. 5.

Snapshots display TES (cyan), water (white), and THF (red) species obtained from MD simulations for M4, M5, and M6 in the MD simulation box at 15 ns.

Image of FIG. 6.
FIG. 6.

Snapshots display TES (cyan), water (white), and THF (red) species obtained from MD simulations for M7 and M8 in the MD simulation box at 15 ns.

Image of FIG. 7.
FIG. 7.

The RDFs and the corresponding CNs obtained from MD simulation for S system. (a) and (b) represent, respectively, the RDFs and the corresponding CNs for the interactions of TES's atomic sites with water sites; (black) (S(SO )−HO ), (red) (O(SO )−HO ), (blue) (O(OH)−HO ), (green) (H(NH)−OH ), and (magneta) (H(OH)−OH ). (c) The RDFs and the corresponding CNs obtained from MD simulation for S system; (black) (H(NH)−N) and (red) (H(OH)−N). (d) The RDFs and the corresponding CNs obtained from MD simulation for S system; (black) (H(NH)−O) and (red) (H(OH)−O).

Image of FIG. 8.
FIG. 8.

Snapshots display TES (cyan), water (white), and organic solvent (yellow) species obtained from MD simulations for S , S, and S systems at 15 ns. S = TES + water + -butanol system, S = TES + water + acetonitrile system, and S = TES + water + acetone system.

Tables

Generic image for table
Table I.

Equilibrium data as weight fraction for the ternary systems organic solvent (1) + TES (2) + water (3) at 298.15 K under atmospheric pressure.

Generic image for table
Table II.

Compositions of THF (1) + TES (2) + water (3) mixtures examined by MD simulations.

Generic image for table
Table III.

Values of parameters of Eq. (3) for the organic solvent (1) + TES (2) + water (3) systems at 298.15 K.

Generic image for table
Table IV.

The average number of hydrogen bonds ⟨ ⟩ calculated from MD simulations.

Generic image for table
Table V.

The lifetime (τ) and Gibbs energy of hydrogen-bond formation (Δ ) calculated from MD simulations.

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Table VI.

Calculated coordination numbers for the interactions between selected atoms in aqueous TES solutions.

Generic image for table
Table VII.

The electrostatic (Coulomb) and the van der Waals (Lennard-Jones) energies obtained from MD simulations for the interactions (TES-Water), (TES-THF), and (TES-TES).

Generic image for table
Table VIII.

The average number of hydrogen bonds per molecule ⟨ ⟩, the electrostatic (Coulomb), and the van der Waals (Lennard-Jones) values for the interactions (TES-Water), (TES-organic solvent), and (TES-TES) obtained from MD simulations for S , S, and S systems.

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/content/aip/journal/jcp/138/24/10.1063/1.4809995
2013-06-24
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: TES buffer-induced phase separation of aqueous solutions of several water-miscible organic solvents at 298.15 K: Phase diagrams and molecular dynamic simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/24/10.1063/1.4809995
10.1063/1.4809995
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