Inquiry into thermodynamic behavior of hard sphere plus repulsive barrier of finite height

The Journal of Chemical Physics
Shiqi Zhou, J R Solana

Abstract

A bridge function approximation is proposed to close the Ornstein-Zernike (OZ) integral equation for fluids with purely repulsive potentials. The performance of the bridge function approximation is then tested by applying the approximation to two kinds of repulsive potentials, namely, the square shoulder potential and the triangle shoulder potential. An extensive comparison between simulation and the OZ approach is performed over a wide density range for the fluid phase and several temperatures. It is found that the agreement between the two routes is excellent for not too low temperatures and satisfactory for extremely low temperatures. Then, this globally trustworthy OZ approach is used to investigate the possible existence or not of a liquid anomaly, i.e., a liquid-liquid phase transition at low temperatures and negative values of the thermal expansion coefficient in certain region of the phase diagram. While the existence of the liquid anomaly in the square shoulder potential has been previously predicted by a traditional first-order thermodynamic perturbation theory (TPT), the present investigation indicates that the liquid-liquid phase transition disappears in the OZ approach, so that its prediction by the first-order TPT...Continue Reading

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Citations

May 3, 2013·The Journal of Chemical Physics·S P HlushakA Trokhymchuk
Aug 25, 2011·The Journal of Chemical Physics·Shiqi Zhou
Mar 11, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Luis A Padilla, Abelardo Ramírez-Hernández
Apr 4, 2020·The Journal of Chemical Physics·O Coquand, M Sperl
Apr 4, 2020·The Journal of Chemical Physics·O Coquand, M Sperl
Jul 25, 2017·The Journal of Chemical Physics·L A Padilla, A L Benavides

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