1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Simulation and reference interaction site model theory of methanol and carbon tetrachloride mixtures
Rent:
Rent this article for
USD
10.1063/1.3314296
/content/aip/journal/jcp/132/8/10.1063/1.3314296
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/8/10.1063/1.3314296

Figures

Image of FIG. 1.
FIG. 1.

Geometry of the carbon tetrachloride (left) and methanol (right) models investigated in this work. In the methanol molecule the C symbol represents the methyl group. In order to represent the relative dimensions of each interaction site, all diameters roughly correspond to the reported in Table I. Bond lengths are , , , and .

Image of FIG. 2.
FIG. 2.

RISM (lines) and MD (symbols) [panel (a)] and structure factors [panel (b)] of pure carbon tetrachloride.

Image of FIG. 3.
FIG. 3.

RISM (lines) and MD (symbols) [panel (a)] and structure factors [panel (b)] of pure methanol.

Image of FIG. 4.
FIG. 4.

mixture at 0.9 methanol concentration. Subscripts (m) and (ct) in the text correspond to and in the legends, respectively. Panel (a): RISM/HNC (lines) and MD (symbols) . Panel (b): RISM/KH (lines) and MD (symbols) structure factors.

Image of FIG. 5.
FIG. 5.

mixture at methanol concentration. Subscripts (m) and (ct) in the text correspond to and in the legends, respectively. Panel (a): RISM/HNC (lines) and MD (symbols) . Panel (b): RISM/KH (lines) and MD (symbols) structure factors. Inset: magnification of the small- region.

Image of FIG. 6.
FIG. 6.

MD [panel (a)] and RISM/HNC [panel (b)] results for the oxygen-hydrogen at various methanol concentrations.

Image of FIG. 7.
FIG. 7.

mixture at 0.1 methanol concentration. Subscripts (m) and (ct) in the text correspond to and in the legends, respectively. Panel (a): RISM/HNC (lines) and MD (symbols) . Panel (b): RISM/KH (lines) and MD (symbols) structure factors. Inset: magnification of the small- region.

Image of FIG. 8.
FIG. 8.

RISM/KH (full lines) and MD (symbols) concentration-concentration structure factors for the mixture at various concentrations. Dashed lines are guides to the eyes for the MD data. Inset: behavior of for in the small- region; is indicated by the full symbol.

Image of FIG. 9.
FIG. 9.

Snapshots of equilibrated MD configurations at (top) and (bottom). For the clarity sake, only the O (full symbols) and H (open symbols) sites of methanol are explicitly shown.

Image of FIG. 10.
FIG. 10.

Adiabatic compressibility as a function of methanol concentration. Diamonds: MD at and . Squares: MD at 298 K and (ambient conditions). Circles: experimental results at ambient conditions (Refs. 13 and 14). Dashed lines are cubic-polynomial bestfit of corresponding MD and experimental data.

Image of FIG. 11.
FIG. 11.

Concentration-concentration structure factor at as a function of methanol concentration. Diamonds: MD. Circles: RISM/KH. Squares: ideal behavior. In the inset a magnification is shown of RISM and ideal behavior in the region around . Lines are guides to the eyes.

Tables

Generic image for table
Table I.

Intermolecular potentials parameters. Partial charges are given in units, in kcal/mol, in angstrom. Data for methanol and are taken from Refs. 28 and 30, respectively.

Generic image for table
Table II.

Plan of NVT simulations. is the methanol concentration. and are the number of and molecules, respectively. is the box side and the density simulations are performed at, corresponding to the average density obtained in the NPT MD at zero pressure and in Ref. 17; the last column refers to the cumulation time .

Loading

Article metrics loading...

/content/aip/journal/jcp/132/8/10.1063/1.3314296
2010-02-23
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulation and reference interaction site model theory of methanol and carbon tetrachloride mixtures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/8/10.1063/1.3314296
10.1063/1.3314296
SEARCH_EXPAND_ITEM