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Single particle and pair dynamics in water–formic acid mixtures containing ionic and neutral solutes: Nonideality in dynamical properties
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10.1063/1.2913058
/content/aip/journal/jcp/128/18/10.1063/1.2913058
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2913058

Figures

Image of FIG. 1.
FIG. 1.

The diffusion coefficients of , , and Cl solutes in water–formic acid mixtures of varying mole fraction of water. The squares are the simulation results and the dashed curves are used to guide the eye.

Image of FIG. 2.
FIG. 2.

The solute-water radial distribution functions for varying composition of water–formic acid mixtures. The different panels are: (a) -oxygen, (b) -hydrogen, (c) -oxygen, (d) -hydrogen, (e) Cl-oxygen, and (f) Cl-hydrogen radial distribution functions. The different curves in (c) and (e) are as in (a). Similarly, different curves in (d) and (f) are as in (b).

Image of FIG. 3.
FIG. 3.

The solute–formic acid radial distribution functions for varying composition of water–formic acid mixtures. The different panels are: (a) , (b) , (c) , (d) , (e) , (f) , (g) , (h) , and (i) Cl-carbon radial distribution functions. The different curves in (b)–(i) are as in (a).

Image of FIG. 4.
FIG. 4.

The self-diffusion coefficients [(a) and (b)] and the second-rank orientational relaxation times [(c) and (d)] of the dipole vectors of water and formic acid (FA) molecules in their mixtures of varying mole fraction of water. The squares are the simulation results and the dashed curves are used to guide the eye.

Image of FIG. 5.
FIG. 5.

The time dependence of the continuous hydrogen bond time correlation functions for water-water (W-W) and both types of formic acid–water (FA-W) hydrogen bonds for different mole fraction of water. Different curves in (c) are as in (b).

Image of FIG. 6.
FIG. 6.

The time dependence of the intermittent hydrogen bond time correlation functions for water-water (W-W) and formic acid–water (FA-W) hydrogen bonds for different mole fraction of water. The formic acid–water hydrogen bond is that between the carbonyl oxygen of formic acid and a hydrogen of water.

Image of FIG. 7.
FIG. 7.

The hydrogen bond lifetimes of water-water and both types of formic acid–water hydrogen bonds as obtained from the route of continuous hydrogen bond correlation functions. The squares and circles represent the simulation results and the dashed curves are used to guide the eye.

Image of FIG. 8.
FIG. 8.

The hydrogen bond lifetimes of water-water and formic acid–water hydrogen bonds as obtained from the route of intermittent hydrogen bond correlation functions. The squares and circles represent the simulation results and the dashed curves are used to guide the eye.

Image of FIG. 9.
FIG. 9.

The solvent-solvent radial distribution functions for varying composition of the water–formic acid mixtures. The different panels are (a) oxygen (water)-hydrogen (water), (b) oxygen (water)-oxygen (water), (c) (formic acid)-hydrogen (water), (d) (formic acid)-oxygen (water), (e) (formic acid)-oxygen (water), and (f) (formic acid)-oxygen (water). The different curves in (b) are as in (a) and the different curves in (d),(e), and (f) are as in (c).

Image of FIG. 10.
FIG. 10.

The time dependence of the continuous correlation function for cyclic dimer of formic acid containing two bonds and (b) the lifetimes of dimer in water–fomic acid mixtures of varying composition.

Image of FIG. 11.
FIG. 11.

The time dependence of the continuous residence time correlation functions of water molecules in water and formic acid hydration shells for different mole fraction of water. The results of (a),(b) and (c),(d) correspond to allowance time 0 and , respectively. The curves in (c) are as in (a) for water-water pairs and the curves in (d) are as in (b) for formic acid–water pairs.

Image of FIG. 12.
FIG. 12.

The residence times of water molecules in water and formic acid hydration shells subject to an allowance time of 0 and are shown in (a) and (b), respectively. The squares and circles represent the simulation results and the dashed curves are used to guide the eye.

Tables

Generic image for table
Table I.

Values of Lennard–Jones and electrostatic interaction potential parameters. represents the magnitude of electronic charge.

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/content/aip/journal/jcp/128/18/10.1063/1.2913058
2008-05-13
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Single particle and pair dynamics in water–formic acid mixtures containing ionic and neutral solutes: Nonideality in dynamical properties
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2913058
10.1063/1.2913058
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