Chain‐of‐rotators equation of state

Chien, C. H.; Greenkorn, Robert A.; Chao, Kwang‐Chu

doi:10.1002/aic.690290407

Cited by 108 publications

(29 citation statements)

References 39 publications

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“…Equations of this class are slightly more complex than the simple van der Waals equations, but they may be used to represent simultaneously liquid densities and vapor pressures for fluids containing large molecules. Extension to mixtures has been reported by several authors, notably Donohue and Prausnitz (1978), Chien et al (1983) and Kreglewski and Chen (1978).…”

Section: Introductionmentioning

confidence: 83%

Molecular thermodynamics for fluids at low and high densities. Part I: Pure fluids containing small or large molecules

1986

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A correlation is presented for the thermodynamic properties of pure fluids containing small or large molecules. The residual Helmholtz energy is given in terms of perturbed-hard-chain (PHC) theory, extended to polar fluids with a multipolar expansion. The novel feature of this correlation is a separation of the Helmholtz energy into low-density and high-density contributions. The low-density contribution follows from a virial expansion and the high-density contribution from a perturbation expansion. For intermediate densities, a continuous function is used to interpolate between the two density limits. This modification of PHC theory improves agreement with experimental second virial coefficients, vapor pressures, and saturated liquid densities. Since all molecular parameters used here have a well-defined physical significance, they can be reliably estimated for high-molecular-weight-fluids where experimental data are scarce. More important, separation into low-density and high-density contributions allows separate mixing rules for each density region; this flexibility in mixing rules significantly improves representation of mixture properties, as discussed in Part II.

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Section: Introductionmentioning

confidence: 83%

Molecular thermodynamics for fluids at low and high densities. Part I: Pure fluids containing small or large molecules

1986

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“…An EOS similar to PHCT is the chain-of-rotators EOS (Chien et al, 1983;Kim et al, 1986). Variations of PHCT have been used extensively in representing phase equilibria for vaporphase polymer-monomer-solvent mixtures at high pressure as used, for example, in the production of polyethylene (Feng et al, 2001), as shown in Figure 13.…”

Section: Equations Of State (Eos)mentioning

confidence: 99%

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

2004

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“…One particular class of semitheoretical correlations is derived from the dense-fluid theories of Prigogine (1957) and Flory (1970). These correlations include the perturbed-hard-chain (PHC) equation (Beret and Prausnitz, 1975;Donohue and Prausnitz, 1978) and the chain-of-rotators (COR) equation (Chien et al, 1983). These equations contain physically significant molecular parameters that are obtained from pure-component thermodynamic data.…”

Section: Introductionmentioning

confidence: 99%

Molecular thermodynamics for fluids at low and high densities. Part II: Phase equilibria for mixtures containing components with large differences in molecular size or potential energy

Cotterman

Prausnitz

1986

AIChE Journal

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The molecular-thermodynamic correlation presented in Part I for pure fluids is extended t o mixtures; this extension is particularly useful for mixtures of components with large differences in molecular size or potential energy. The novel feature of this correlation is a separation of the high-density and low-density contributions to the residual Helmholtz energy; this separation allows use of separate mixing rules for each density regime, guided by theoretically defined boundary conditions. Such flexibility is necessary to represent phase equilibria in highly asymmetric fluid mixtures such as water-hydrocarbon systems. Phase equilibria are correlated for a variety of binary and multicomponent mixtures, including a petroleum reservoir fluid containing carbon dioxide and including a mixture of hydrogen and coal-derived liquids.

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Chain‐of‐rotators equation of state

Abstract: Equations A4 and A5 have a feasible solution Dad > 0 i = 1,2,. . ,N ('48) if and only if the hyperplane defirxed by these equations intersects at least one of the planes bounding the positive region. Thus, at least one set of equations (A91 a

Cited by 108 publications

References 39 publications

Molecular thermodynamics for fluids at low and high densities. Part I: Pure fluids containing small or large molecules

Molecular thermodynamics for fluids at low and high densities. Part I: Pure fluids containing small or large molecules

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

Molecular thermodynamics for fluids at low and high densities. Part II: Phase equilibria for mixtures containing components with large differences in molecular size or potential energy

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