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potential and sticky-sphere fluids
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10.1063/1.2647150
G. Rickayzen1,a) and D. M. Heyes1,b)
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Affiliations:
1 Division of Chemistry, School of Biomedical and Molecular Sciences, University of Surrey, Guildford GU2 7XH, United Kingdom
a) Electronic mail: g.rickayzen@surrey.ac.uk
b) Electronic mail: d.heyes@surrey.ac.uk
J. Chem. Phys. 126, 114504 (2007)
/content/aip/journal/jcp/126/11/10.1063/1.2647150
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2647150

Figures

FIG. 1.

A plot of the function , the radial derivative of the Mayer function [see Eq. (1.9)], for , , and .

FIG. 2.

A comparison of the theoretical and simulated cavity functions for in the region where is significant. Note the small range of shown. The curve is the theoretical curve obtained from Baxter’s result for sticky spheres with adhesion chosen according to Eq. (1.14). The curves labeled have been obtained by simulation with steadily decreasing spatial resolution as the index increases. There were 864 particles in the simulation and the time step was 0.0006 reduced units. The apparent peak and rapid fall in the simulated values of the cavity function for below about 1.0 are, we believe, due to the difficulty of obtaining reliable values of this function from simulation when the pair distribution function is very small.

FIG. 3.

A comparison of the theoretical and simulated cavity functions for . The subscripts and denote the theoretical and simulated cavity functions, respectively. There were 864 particles in the simulation and the time step was 0.0003 reduced units. Similar remarks to those given to the caption of Fig. 2 apply in respect of the simulated values of when .

FIG. 4.

A comparison of the theoretical and simulated pair distribution functions for . The subscripts and denote the theoretical and simulated pair distribution functions, respectively.

Tables

Table I.

This table shows the values of the required auxiliary integrals , , , , and defined in Sec. II for three temperatures .

Table II.

The quantities given in this table are the simulated values for the dimensionless ratio derived from as described in Sec. III. The columns are headed by the property from which they are derived. The data are for and .

Table III.

Values of the interaction energy per molecule in units of for the cases, and 72. The energy is obtained directly from simulation. The energy is obtained from Eq. (2.14) in the text using the simulated values of the cavity function and its derivative at , as given in Table IV. The energy is obtained in the same way as except that Baxter’s values for the cavity function and its derivative are employed.

Table IV.

The table shows values of the cavity function and of its first derivative at when the value of is 144 or 72; the subscript refers to the values calculated from the simulated results for Z and ; refers to the values obtained from Baxter’s solution of the PY equations for the sticky-sphere model using our values of the stickiness .

Table V.

The column shows the simulated values of the compressibility factor for the two cases, and 72. The other columns are from theory and are based upon the cavity function obtained by Baxter from his solution of the PY equations for his sticky-sphere model; the strength of the stickiness is as determined by Eq. (1.14) from the potential. has been obtained from Eq. (2.10) and depends only upon the value of this cavity function and its derivative at the radial distance . For and we used Baxter’s formulas for the virial pressure and compressibility pressure, respectively, both of which depend upon the value of the cavity function throughout the range.

Table VI.

This table shows values of for three temperatures. is the simulated value; is the theoretical value obtained using the approximation of Eq. (2.11) with Baxter’s value for the cavity function at .

/content/aip/journal/jcp/126/11/10.1063/1.2647150
2007-03-19
2014-04-20

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