Biomedical subjects

Elisabeth Schöll-Paschinger

Publications and source records attributed to Elisabeth Schöll-Paschinger.

6 recordsLinked to original sources

PubMed2007

Liquid-vapor transition of systems with mean field universality class.

We have considered a system where the interaction, v(r)=v(IS)(r)+xi(2)v(MF)(r), is given as a linear combination of two potentials, each of which being characterized with a well-defined critical behavior: for v(IS)(r) we have chosen the potential of the restricted primitive model which is known to belong to the three-dimensional Ising universality class, while for v(MF)(r) we have considered a long-range interaction in the Kac [J. Math. Phys. 4, 216 (1963)] limit, displaying mean field (MF) behavior. We study the performance of two theoretical approaches and of computer simulations in the critical region for this particular system and give a detailed comparison between theories and simulation of the critical region and the location of the critical point. Having shown by theoretical arguments that the system belongs to the MF universality class for any positive value of xi and shows nonclassical behavior only for xi=0, we examine to which extent theoretical approximations and simulation can reproduce this behavior. While in this limiting case theoretical approaches are known to fail, we find good agreement for the critical properties between the theoretical approaches and the simulations for xi(2) larger than 0.05.

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PubMed2006

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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PubMed2005

Vapor-liquid equilibrium and critical behavior of the square-well fluid of variable range: a theoretical study.

The vapor-liquid phase behavior and the critical behavior of the square-well (SW) fluid are investigated as a function of the interaction range, lambdain [1.25, 3], by means of the self-consistent Ornstein-Zernike approximation (SCOZA) and analytical equations of state based on a perturbation theory [A. L. Benavides and F. del Rio, Mol. Phys. 68, 983 (1989); A. Gil-Villegas, F. del Rio, and A. L. Benavides, Fluid Phase Equilib. 119, 97 (1996)]. For this purpose the SCOZA, which has been restricted up to now to a few model systems, has been generalized to hard-core systems with arbitrary interaction potentials requiring a fully numerical solution of an integro-partial differential equation. Both approaches, in general, describe well the liquid-vapor phase diagram of the square-well fluid when compared with simulation data. SCOZA yields very precise predictions for the coexistence curves in the case of long ranged SW interaction (lambda>1.5), and the perturbation theory is able to predict the binodal curves and the saturated pressures, for all interaction ranges considered if one stays away from the critical region. In all cases, the SCOZA gives very good predictions for the critical temperatures and the critical pressures, while the perturbation theory approach tends to slightly overestimate these quantities. Furthermore, we propose analytical expressions for the critical temperatures and pressures as a function of the square-well range.

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PubMed2005

Type-IV phase behavior in fluids with an internal degree of freedom.

We have identified a fourth archetype of phase diagram in binary symmetrical mixtures, which is encountered when the ratio of the interaction between the unlike and the like particles is sufficiently small. This type of phase diagram is characterized by the fact that the lambda line (i.e., the line of the second-order demixing transition) intersects the first-order liquid-vapor curve at densities smaller than the liquid-vapor critical density.

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PubMed2005

Phase diagram of a binary symmetric hard-core Yukawa mixture.

We assess the accuracy of the self-consistent Ornstein-Zernike approximation for a binary symmetric hard-core Yukawa mixture by comparison with Monte Carlo simulations of the phase diagrams obtained for different choices of the ratio alpha of the unlike-to-like interactions. In particular, from the results obtained at alpha=0.75 we find evidence for a critical endpoint in contrast to recent studies based on integral equation and hierarchical reference theories. The variation of the phase diagrams with range of the Yukawa potential is investigated.

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PubMed2004

Self-consistent Ornstein-Zernike approximation for the Sogami-Ise fluid.

We generalize the self-consistent Ornstein-Zernike approximation (SCOZA) to a fluid of particles with a pair potential consisting of a hard-core repulsion and a linear combination of Sogami-Ise tails, w(r)=-epsilonsigma summation operator (nu)(K(nu)/r+L(nu)z(nu))e(-z(nu)(r-sigma)). The formulation and implementation of the SCOZA takes advantage of the availability of semianalytic results for such systems within the mean-spherical approximation. The predictions for the thermodynamics, the phase behavior and the critical point are compared with optimized random phase approximation results; further, the effect of thermodynamic consistency is investigated.

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