Square-well fluids: The statistical and thermodynamic properties of short chains

Fridrikh, Sergey V.; Lipson, J. E. G.
May 2002
Journal of Chemical Physics;5/15/2002, Vol. 116 Issue 19, p8483
Academic Journal
The statistical and thermodynamic properties of tangent square-well trimers and tetramers have been studied using the Born-Green-Yvon integral equation method. We have calculated the temperature and concentration dependence of the site-site correlation functions over a range of temperatures, and use these results to predict the equation of state. We have made use of our compressibility results in order to map out an approximate spinodal diagram, and have obtained both a binodal and spinodal via the energy route. We discuss our results in the context of simulation data and the predictions of alternative theories.


Related Articles

  • Application of integral equation theories to the nitrogen molecule. Pádua, A. A. H.; Trusler, J. P. M. // Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p5956 

    The Percus–Yevick (PY) and the hypernetted chain (HNC) integral equations have been applied to realistic, non-spherical, intermolecular potentials for nitrogen. Non-additive contributions, in the form of the Axilrod–Teller three-body interaction, have been considered. The integral...

  • Integral equation theory of polymer blends: Numerical investigation of molecular closure approximations. Yethiraj, Arun; Schweizer, Kenneth S. // Journal of Chemical Physics;6/1/1993, Vol. 98 Issue 11, p9080 

    The thermodynamics of symmetric polymer blends is investigated using the polymer reference interaction site model integral equation theory with the new molecular closures presented in the previous paper. In contrast to the atomic mean spherical approximation reported earlier by Schweizer and...

  • Accurate integral equation theory for the central force model of liquid water and ionic solutions. Ichiye, Toshiko; Haymet, A. D. J. // Journal of Chemical Physics;10/1/1988, Vol. 89 Issue 7, p4315 

    The atom–atom pair correlation functions and thermodynamics of the central force model of water, introduced by Lemberg, Stillinger, and Rahman, have been calculated accurately by an integral equation method which incorporates two new developments. First, a rapid new scheme has been used...

  • A self-consistent integral equation study of the structure and thermodynamics of the penetrable sphere fluid. Fernaud, Maria-Jose; Lomba, Enrique; Lee, Lloyd L. // Journal of Chemical Physics;1/8/2000, Vol. 112 Issue 2 

    The penetrable sphere fluid consists of a system of spherical particles interacting via a potential that remains finite and constant for distances smaller than the particle diameter and is zero otherwise. This system, which was proposed sometime ago as a model for micelles in a solvent, has...

  • Integral equation theory for dipolar hard sphere fluids with fluctuating orientational order. Klapp, S. H. L.; Patey, G. N. // Journal of Chemical Physics;2/22/2000, Vol. 112 Issue 8 

    We present an integral equation approach to the structural and thermodynamic properties of a fluid of partially aligned dipolar hard spheres. To relate the two-particle correlation functions to the anisotropic singlet density, we mainly employ the Lovett-Mou-Buff-Wertheim equation. We show that,...

  • Electrolytes at charged interfaces: Pair integral equation approximations for model 2-2 electrolytes. Eaton, Andrew C.; Haymet, A. D. J. // Journal of Chemical Physics;6/22/2001, Vol. 114 Issue 24 

    The structure and thermodynamics for model 2-2 electrolytes at a charged interface have been determined by the so-called "pair" approximation of integral equation theory. In addition to Coulombic interactions, the potential models for the ion-ion and ion-wall interactions employ "soft"...

  • Study of polar dumbbell fluids from the gaseous to the liquid densities by the reference interaction site model-1 and -2 integral equations. Takebayashi, Y.; Kimura, Y.; Hirota, N.; Ohba, M. // Journal of Chemical Physics;12/8/1996, Vol. 105 Issue 22, p10084 

    The structures and the thermodynamic properties of a fluid composed of a nonpolar or a polar dumbbell molecule have been studied from the gaslike to the liquidlike density regions based on two types of the reference interaction site model (RISM) integral equation theories (RISM-1 and RISM-2)....

  • Integral equation approaches to mixtures of atomic and molecular fluids. Anta, J.A.; Lomba, E.; Alvarez, M.; Martin, C.; Lombardero, M. // Journal of Chemical Physics;2/15/1997, Vol. 106 Issue 7, p2712 

    Describes two integral equation approaches to solve the structure and thermodynamics of mixtures of hard-spheres and homonuclear hard-dumbbells. Possibility of phase separation in an asymmetric mixture; Tendency of an equivalent mixture of hard-dumbbells and large hard-spheres to phase separate...

  • On the behavior of the ideal lines of thermodynamic functions. Sarkisov, G. N. // Journal of Chemical Physics;7/22/2002, Vol. 117 Issue 4, p1729 

    In order to analyze the properties of the ideal lines of thermodynamic parameters use is made of some analytical equations of state, approximate integral equations of the theory of liquids, and computer simulations data. The findings of this study reveal that the ideal lines are not linear...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics