Guidelines for publication of equations of state—I. Pure fluids

Deiters, Ulrich K.; Reuck, K. M. de

doi:10.1016/s1385-8947(97)00070-3

Cited by 39 publications

(44 citation statements)

References 11 publications

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“…Details and alternative thermodynamic definitions for the characteristic curves can be found in Refs. [39,70,73,75,77].…”

Section: Property Symbolmentioning

confidence: 99%

“…However, the distinction between both types is not sharp; most LJ EOS have some physically motivated features and some empirical features, cf. Deiters and de Reuck [39] for a detailed discussion. It is widely accepted that empirical EOS have a tendency to exhibit poor extrapolation behavior to fluid regions and physical properties that were not considered during the parametrization and may even yield a physically unreasonable behavior in some regions, e.g., multiple van der Waals loops in the vapor-liquid two phase region [40][41][42] or the crossing of isotherms [43][44][45].…”

Section: Introductionmentioning

confidence: 99%

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Characteristic Curves of the Lennard-Jones Fluid

Stephan

Deiters

2020

Int J Thermophys

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Equations of state based on intermolecular potentials are often developed about the Lennard-Jones (LJ) potential. Many of such EOS have been proposed in the past. In this work, 20 LJ EOS were examined regarding their performance on Brown's characteristic curves and characteristic state points. Brown's characteristic curves are directly related to the virial coefficients at specific state points, which can be computed exactly from the intermolecular potential. Therefore, also the second and third virial coefficient of the LJ fluid were investigated. This approach allows a comparison of available LJ EOS at extreme conditions. Physically based, empirical, and semi-theoretical LJ EOS were examined. Most investigated LJ EOS exhibit some unphysical artifacts.

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“…Details and alternative thermodynamic definitions for the characteristic curves can be found in Refs. [39,70,73,75,77].…”

Section: Property Symbolmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Characteristic Curves of the Lennard-Jones Fluid

Stephan

Deiters

2020

Int J Thermophys

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“…According to the Deiters and De Reuck guidelines [23], some criteria must be accounted for the development of equations of state to describe the PVT pure compounds data behavior. As reported above, at least three criterions presented in this publication were satisfied by the EOS proposed here.…”

Section: Discussionmentioning

confidence: 99%

“…There are some limiting conditions and general trends which must be satisfied by any equation of state [23]. The first criterion analyzed is to verify if the lim PV RT  , as P → 0, at any temperature.…”

Section:   mentioning

confidence: 99%

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Comparative Study between Cubic and non-Cubic Equations of State Using Carnahan-Starling Repulsive Term: Application of Temperature-Dependent Alpha and Beta Functions

Checoni¹,

Aznar²

2014

International Journal of Thermodynamics

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Studies on phase equilibria data behavior of pure substances are motivation to the researchers due to importance of these data for the scientific and industrial applications. Several EOS were proposed and its modifications have been made, whose aim is to improve the correlation between experimental and calculated thermophysical properties. This work proposes a comparative study between the PVT calculated data using cubic and non-cubic equations of state, in which its original repulsive term is substituted by the Carnahan-Starling hard-sphere repulsive term; furthermore, generalized expression to calculate (Tr,) and (Tr,) functions are used. Experimental data of vapor pressure for various pure compounds were compared to the calculated vapor pressure data showing satisfactory agreement, when this proposed modification is employed.

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Simulation‐based equations of state for the Lennard‐Jones fluid: Apparent success and hidden failure

Alsaifi

2020

AIChE Journal

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In this work, we utilize concepts from bifurcation theory to pinpoint hidden defects in accurate multiparameter simulation‐based equations of state for the Lennard‐Jones (LJ) fluid. The proposed bifurcation diagrams track the evolution of volume roots as temperatures vary at constant pressure. We critically evaluate four distinct types of LJ‐based equations of state: modified Benedict‐Webb‐Rubin equation (with three different parameter sets), Kolafa and Nezbeda, Mecke et al, and Thol et al. For each model, we mainly construct two bifurcation diagrams at subcritical and supercritical isobars. The unphysical behaviors associated with the studied equations involve spurious two‐phase separation regions, distorted volume‐temperature behavior, unphysical branches, unphysical turning points, and multiplicity in volume roots. Our proposed bifurcation diagram provides a reliable and simple technique to pinpoint hidden defects in equations of state‐based merely on temperature, volume, and pressure without the need of their partial derivatives or thermodynamic potentials.

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Guidelines for publication of equations of state—I. Pure fluids

Cited by 39 publications

References 11 publications

Characteristic Curves of the Lennard-Jones Fluid

Characteristic Curves of the Lennard-Jones Fluid

Comparative Study between Cubic and non-Cubic Equations of State Using Carnahan-Starling Repulsive Term: Application of Temperature-Dependent Alpha and Beta Functions

Simulation‐based equations of state for the Lennard‐Jones fluid: Apparent success and hidden failure

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