PMID: 22587083May 17, 2012Paper

Riemannian geometry study of vapor-liquid phase equilibria and supercritical behavior of the Lennard-Jones fluid

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Helge-Otmar May, Peter Mausbach

Abstract

The behavior of thermodynamic response functions and the thermodynamic scalar curvature in the supercritical region have been studied for a Lennard-Jones fluid based on a revised modified Benedict-Webb-Rubin equation of state. Response function extrema are sometimes used to estimate the Widom line, which is characterized by the maxima of the correlation lengths. We calculated the Widom line for the Lennard-Jones fluid without using any response function extrema. Since the volume of the correlation length is proportional to the Riemannian thermodynamic scalar curvature, the locus of the Widom line follows the slope of maximum curvature. We show that the slope of the Widom line follows the slope of the isobaric heat capacity maximum only in the close vicinity of the critical point and that, therefore, the use of response function extrema in this context is problematic. Furthermore, we constructed the vapor-liquid coexistence line for the Lennard-Jones fluid using the fact that the correlation length, and therefore the thermodynamic scalar curvature, must be equal in the two coexisting phases. We compared the resulting phase envelope with those from simulation data where multiple histogram reweighting was used and found striking a...Continue Reading

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Citations

May 24, 2013·The Journal of Chemical Physics·Tesfaye M Yigzawe, Richard J Sadus
Nov 7, 2012·The Journal of Chemical Physics·P Gallo, M Rovere
Sep 17, 2015·Scientific Reports·Yu D FominV V Brazhkin
Jun 15, 2015·The Journal of Chemical Physics·Jiayuan LuoSergey V Buldyrev
Jul 3, 2016·The Journal of Chemical Physics·Peter MausbachJadran Vrabec
Sep 3, 2016·The Journal of Chemical Physics·D M HeyesA C Brańka
Feb 6, 2013·Scientific Reports·F A GorelliT Scopigno
Oct 4, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Anshuman DeyTapobrata Sarkar
Apr 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Helge-Otmar MayGeorge Ruppeiner
Aug 31, 2016·Physical Review. E·A Mihara
Jun 18, 2017·Physical Review. E·D T BanutiM Ihme
Aug 31, 2020·International Journal of Thermophysics·Simon Stephan, Ulrich K Deiters
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Mar 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Yu D FominV V Brazhkin
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Jun 13, 2018·Entropy·George Ruppeiner
Sep 26, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·George Ruppeiner
Nov 25, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Evgenii MareevVyacheslav Gordienko
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Oct 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Helge-Otmar MayGeorge Ruppeiner
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