Work

Structural properties of the Jagla fluid

Year: 2018

Type: article

Abstract: The structural properties of the Jagla fluid are studied by Monte Carlo (MC) simulations, numerical solutions of integral equation theories, and the (semi-analytical) rational-function approximation (RFA) method. In the latter case, the results are obtained from the assumption (supported by our MC simulations) that the Jagla potential and a potential with a hard core plus an appropriate piecewise constant function lead to practically the same cavity function. The predictions obtained for the radial distribution function, g(r), from this approach are compared against MC simulations and integral equations for the Jagla model, and also for the limiting cases of the triangle-well potential and the ramp potential, with a general good agreement. The analytical form of the RFA in Laplace space allows us to describe the asymptotic behavior of g(r) in a clean way and compare it with MC simulations for representative states with oscillatory or monotonic decay. The RFA predictions for the Fisher-Widom and Widom lines of the Jagla fluid are obtained.

Source: Physical review. E

DOI: 10.1103/physreve.98.012138

Authors: Mariano López de Haro, Álvaro Rodríguez-Rivas, Santos B. Yuste, Andrés Santos

Institutions: Universidad Nacional Autónoma de México, Universidad de Extremadura

Language: English

Topic: Phase Equilibria and Thermodynamics

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green