Improved analytical representation of argon thermodynamic behavior

Twu, Chorng H.; Lee, L.L.; Starling, K.E.

doi:10.1016/0378-3812(80)80003-3

Cited by 41 publications

(5 citation statements)

References 23 publications

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“…dating chain at the same chain length, for example, from a nonassociating dimer (2 in Figure 9) to an associating dimer (2')• In a final example, the reduced vapor pressure for a disphere chain with one association site is shown as a function of reduced temperature for different values of the association energy (0 for pure dimer, <" for pure tet- " a is in angstrom, t/k is in kelvin, t0H/k is in kelvin, *0H is dimensionless. All the data presented were obtained by using an argon equation of state (Twu et al, 1980) for the segment term (a0Mg in eq 29).…”

Section: Resultsmentioning

confidence: 99%

“…An alternative approach is to use an argon equation of state for the segment term a^i n eq 29. For example, we used the argon equation of state of Twu et al (1980) to obtain results for real compounds presented in section 4. In summary, this section provides a complete definition (from molecular parameters to final equations) of the SAFT equation of state in the form of the residual Helmholtz energy for pure components and mixtures.…”

Section: Association Term For Mixtures Extension Tomentioning

confidence: 99%

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New reference equation of state for associating liquids

Chapman¹,

Gubbins²,

Jackson³

et al. 1990

Ind. Eng. Chem. Res.

1,896

1,425

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Section: Resultsmentioning

confidence: 99%

Section: Association Term For Mixtures Extension Tomentioning

confidence: 99%

New reference equation of state for associating liquids

Chapman¹,

Gubbins²,

Jackson³

et al. 1990

Ind. Eng. Chem. Res.

1,896

1,425

View full text Add to dashboard Cite

“…For this density, we find that the reduction is about 0.1 in this region of r. Figure 2 shows the excess pressure and energy as a function of the density at a fixed temperature of 1.1. 27,28 Results are shown for the full three-body potential, as well as for the Aziz pair potential, and for the usual argon Lennard-Jones pair potential. The results show that the three-body terms strongly modify the pressure and energy predicted with the true pair potential, bringing the predicted values into much closer agreement with experiment.…”

Section: Results For the Pressure Energy And G"r…mentioning

confidence: 99%

Three-body dispersion contributions to the thermodynamic properties and effective pair interactions in liquid argon

Hoef

Madden

1999

The Journal of Chemical Physics

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The contributions of three-body triple dipole and dipole-dipole-quadrupole dispersion interactions to the thermodynamic properties of liquid argon are examined, using a recently introduced simulation scheme which contains an explicit, quantum mechanical representation of the underlying electronic structure [Mol. Phys. 94, 417 (1998)]. The experimental pressure and energy at a series of liquid densities are shown to be quite accurately reproduced by a combination of the best available pair potential (Aziz) plus these three-body terms. The extent to which these many-body effects can be encompassed by an effective pair potential is then discussed. The nonuniqueness of such an effective potential is reiterated. It is shown that in the dense liquid, the three-body contribution to the effective pair potential (φ(r)) varies approximately linearly with density and is almost temperature independent. It is shown how the addition of φ(r) to the Aziz pair potential moves the latter toward the widely used Lennard-Jones (12-6) potential.

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“…Some of the notable cubic equations of state such as Redlich–Kwong (RK), Soave–Redlich–Kwong (SRK), and Peng–Robinson (PR) continue to be the most used in the industry today. Subsequent modifications of such equations have also been developed in the hopes of improving their accuracy while maintaining their simple functional form. − These modifications alone are numerous and, for those unfamiliar with the field, can be difficult to navigate.…”

Section: Introductionmentioning

confidence: 99%

Clapeyron.jl: An Extensible, Open-Source Fluid Thermodynamics Toolkit

Walker

Yew

Riedemann

2022

Ind. Eng. Chem. Res.

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Thermodynamic models are often vital when characterizing complex systems, particularly natural gas, electrolyte, polymer, pharmaceutical, and biological systems. However, their implementations have historically been abstruse and cumbersome, and as such, the only options available were black box commercial tools. In this article, we present : a pioneering attempt at an open-source fluid thermodynamics toolkit to build and make use of thermodynamic models. This toolkit is built using Julia, a modern language for scientific computing known for its ease of use, extensibility, and first-class support for differentiable programming. We currently support more models than any package available, including standard cubic (SRK, PR, PSRK, etc.), activity coefficient (NRTL, UNIFAC, etc.), COSMO-based, and the venerable SAFT equations. The property estimation methods supported are extensive, including bulk, VLE, LLE, VLLE, and critical properties. With , researchers and enthusiasts alike will be able to focus on the application and worry less about the implementation.

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Improved analytical representation of argon thermodynamic behavior

Cited by 41 publications

References 23 publications

New reference equation of state for associating liquids

New reference equation of state for associating liquids

Three-body dispersion contributions to the thermodynamic properties and effective pair interactions in liquid argon

Clapeyron.jl: An Extensible, Open-Source Fluid Thermodynamics Toolkit

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