Role of repulsive forces in determining the equilibrium structure of simple liquids

The Journal of Chemical Physics

Volumn 54, Issue 12, 1971, Pages 5237-5247

  Weeks, John D ^a,b   Chandler, David ^a   Andersen, Hans C ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 36849103820     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1674820     Document Type: Article

References (37)

1. We have recently been informed [J. A. Barker and D. Henderson (private communication)] that the tabulated results given in this reference for the Monte Carlo calculations of the second-order term in the high-temperature expansion are incorrect and corrected results are better.
2. The idea of considering the different roles played by repulsive and attractive forces in fluids probably originates with Van der Waals. The usual derivations of the Van der Waals equation of state implicitly assumes (among other things) that the fluid structure is formed by the repulsive forces [see
3. The formula cited here is [formula omitted] where [formula omitted] is the Fourier transform of the ensemble average of the particle density, and U(k) is a Fourier coefficient of an external disturbance. See
4. Equation (7) is derived by differentiating and then integrating the logarithm of the canonical partition function with respect to λ.
5. For the original derivation of the Percus-Yevick equation, see
6. The solution of it for hard spheres was given by
7. The computations were carried out on the small IBM 1800 computer in the Department of Chemistry, University of California, San Diego.
8. Table II of this paper, [formula omitted] is [formula omitted] Calculations of the pressure and other properties using the variational procedure employed by Rasaiah and Stell were reported by
9. This might be true even for lower densities.
10. It is noted, however, that the g(r) for square-well and hard-sphere fluids are similar at high densities; see Ref. 4.