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Albert Reiner

Publications and source records attributed to Albert Reiner.

2 recordsLinked to original sources

Soft core thermodynamics from self-consistent hard core fluids.

In an effort to generalize the self-consistent Ornstein-Zernike approximation (SCOZA)-an accurate liquid state theory that has been restricted so far to hard core systems-to arbitrary soft core systems we study a combination of SCOZA with a recently developed perturbation theory. The latter was constructed by Ben-Amotz and Stell [J. Phys. Chem. B 108, 6877 (2004)] as a reformulation of the Weeks-Chandler-Andersen [J. Chem. Phys. 54, 5237 (1971)] perturbation theory directly in terms of an arbitrary hard sphere reference system. We investigate the accuracy of the combined approach for the Lennard-Jones fluid in comparison with simulation data and pure perturbation theory predictions and determine the dependence of the thermodynamic properties and the phase behavior on the choice of the effective hard core diameter of the reference system.

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Implementation of the hierarchical reference theory for simple one-component fluids.

Combining renormalization group theoretical ideas with the integral equation approach to fluid structure and thermodynamics, the hierarchical reference theory is known to be successful even in the vicinity of the critical point and for subcritical temperatures. We present here a software package independent of earlier programs for the application of this theory to simple fluids composed of particles interacting via spherically symmetrical pair potentials, restricting ourselves to hard-sphere reference systems. Using the hard-core Yukawa potential with z=1.8/sigma for illustration, we discuss our implementation and the results it yields, paying special attention to the core condition and emphasizing the decoupling assumption's role.

Journal Article↗