Intermolecular Potential-Based Equations of State from Molecular Simulation and Second Virial Coefficient Properties

The Journal of Physical Chemistry. B
Richard J Sadus

Abstract

The importance of both the Boyle temperature ( TB) and temperature maximum ( Tmax) for the ability of intermolecular potential-based equations of state to accurately predict second virial coefficient ( B) behavior was examined. The TB, Tmax, and B vs T behavior of several Lennard-Jones equations of state, developed from molecular simulation data, were compared with exact theoretical values. The analysis spanned low ( T ≤ TB), mid ( TB < T ≤ Tmax), and high ( T ≫ Tmax) temperatures. The value of TB was accurately predicted by most equations of state studied, whereas most failed to adequately predict Tmax. The ability to accurately predict both TB and Tmax appears to be correlated with the accurate prediction of B values for the entire range of temperatures. This provides a useful criterion to improve future potential-based equations of state. The Mecke et al. and Thol et al. Lennard-Jones equations of state yielded the most accurate results. In some cases, a many-fold improvement in accuracy was observed compared with alternative equations of state. The exact B data were also used to obtain accurate polynomial relationships covering different ranges of temperatures.

References

Nov 10, 2009·The Journal of Chemical Physics·Alauddin Ahmed, Richard J Sadus
May 17, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Helge-Otmar May, Peter Mausbach
Jan 24, 2015·The Journal of Chemical Physics·Alfredo González-Calderón, Adrián Rocha-Ichante
Sep 3, 2016·The Journal of Chemical Physics·D M HeyesA C Brańka
Aug 24, 2018·The Journal of Chemical Physics·Richard J Sadus

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Citations

Dec 25, 2019·Physical Review. E·James Losey, Richard J Sadus
Jan 17, 2019·The Journal of Chemical Physics·Richard J Sadus
Aug 31, 2020·International Journal of Thermophysics·Simon Stephan, Ulrich K Deiters
Dec 3, 2020·The Journal of Chemical Physics·Richard J Sadus
Sep 10, 2019·The Journal of Physical Chemistry. B·James Losey, Richard J Sadus

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