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Local density augmentation and dynamic properties of hydrogen-and non-hydrogen-bonded supercritical fluids: A molecular dynamics study
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10.1063/1.2431370
/content/aip/journal/jcp/126/4/10.1063/1.2431370
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2431370

Figures

Image of FIG. 1.
FIG. 1.

(a) c.m. radial PDFs of sc . (b) The calculated neutron weighted total radial PDFs of sc , in comparison with the experimental ones (Ref. 46) measured at bulk densities (i), (ii), and (iii) (inset figure). (c) c.m. radial PDFs of sc MeOH.

Image of FIG. 2.
FIG. 2.

The density dependence of (a) the coordination number for the first solvation shell of sc . (b) The calculated local density augmentation values for the first and second shells of sc and (c) the calculated local density enhancement factors for the first and second shells of sc .

Image of FIG. 3.
FIG. 3.

Same as in Fig. 2, but for sc MeOH.

Image of FIG. 4.
FIG. 4.

(a) The calculated local density acfs for the first shell of molecules in sc at state points A, C, E, G, and I. (b) Same as in (a) but for the first shell of sc MeOH. (c) The density dependence of the corresponding correlation times for the first shell of sc and sc MeOH.

Image of FIG. 5.
FIG. 5.

As in Fig. 4 but for the second shell of sc and sc MeOH.

Image of FIG. 6.
FIG. 6.

Analysis of the calculated total local density acfs for the first shell of molecules in sc in two components and for some representative (a) low, (b) intermediate, and (c) liquidlike bulk densities.

Image of FIG. 7.
FIG. 7.

(a) Density dependence of the calculated total local density reorganization time and its two components and for the first shell of molecules in sc . (b) Same as in (a), but for the first shell of sc MeOH.

Image of FIG. 8.
FIG. 8.

Same as in Fig. 6 but for the first shell of molecules in sc MeOH.

Image of FIG. 9.
FIG. 9.

(a) Semilogarithmic plot of the calculated second-order Legendre reorientational acfs of sc . (b) Bulk density dependence of the calculated reorientational correlation time of sc , in comparison with experiment (Ref. 53).

Image of FIG. 10.
FIG. 10.

The calculated second-order Legendre reorientational acfs for (a) the unit vector on the O–H bond and (b) the unit vector on the C–O bond of sc MeOH. In the inset pictures the semilogarithmic plots of are also presented.

Image of FIG. 11.
FIG. 11.

Density dependence of the calculated reorientational correlation time for the O–H and C–O unit vectors of molecules in sc MeOH.

Tables

Generic image for table
Table I.

The simulated densities at ( and ) for sc and MeOH. The coordination numbers , corresponding to a cutoff distance equal to the distance of the first coordination shell at the density , are also presented for each system.

Generic image for table
Table II.

The fitted parameters of the Weibull and sigmoidal Boltzmann functions, corresponding to local density augmentation and enhancement factors for a cutoff distance equal to the distance of the first and second shell of and MeOH.

Generic image for table
Table III.

Parameter values , , and obtained from the fits of the model function of Eq. (7) to the simulated data at each investigated state point and for the first coordination shell of sc and sc MeOH.

Generic image for table
Table IV.

The calculated local environment lifetimes for the first and second coordination shell of sc and MeOH as a function of the reduced bulk density at , from this work.

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/content/aip/journal/jcp/126/4/10.1063/1.2431370
2007-01-25
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Local density augmentation and dynamic properties of hydrogen-and non-hydrogen-bonded supercritical fluids: A molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2431370
10.1063/1.2431370
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