A theoretical equation of state for real quadrupolar fluids

Benavides, Ana Laura; Guevara, Yolanda; Estrada-Alexanders, Andrés F.

doi:10.1006/jcht.1999.0684

Cited by 25 publications

(16 citation statements)

References 38 publications

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“…These differences can be in part traced back to the strong quadrupolar moment of carbon dioxide. To confirm this hypothesis, we also present in Figure 5 the prediction obtained when we describe carbon dioxide as a monomeric quadrupolar SW fluid in the bulk, using the equation of state developed in [35]. We can see that the inclusion of the quadrupolar moment at the level of the bulk fluid improves the theoretical prediction.…”

Section: Adsorption Isotherms For Carbon Dioxidesupporting

confidence: 55%

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Molecular Thermodynamics of Adsorption using Discrete-Potential Systems

Jiménez

Santillán

Avendaño

et al. 2008

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Thermodynamique moléculaire de l'adsorption à l'aide de systèmes à potentiels discrets -Un modèle thermodynamique de fluide basé sur des potentiels discrets a été développé pour décrire l'adsorption sur une surface solide. À l'aide de théories de la perturbation, comme la théorie SAFT (Statistical Associating Fluid Theory), et la théorie DPT (Discrete Potential Theory), en combinaison avec la simulation moléculaire, nous avons formulé une approche bi-dimensionnelle qui permet de décrire des systèmes qui intéressent l'industrie pétrolière, tels les isothermes d'adsorption du CO 2 ou des asphaltènes. Abstract -Molecular Thermodynamics of Adsorption using Discrete-Potential Systems

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Section: Adsorption Isotherms For Carbon Dioxidesupporting

confidence: 55%

“…Theoretical predictions are compared with experimental data. Dotted lines correspond to the predictions using the SAFT-VR approach, and solid lines correspond to the square-well quadrupolar fluid of Reference [35]. Molecular parameters for the 3D SAFT-VR prediction are taken from Reference [32].…”

Section: Adsorption Isotherms For Carbon Dioxidementioning

confidence: 99%

Molecular Thermodynamics of Adsorption using Discrete-Potential Systems

Jiménez

Santillán

Avendaño

et al. 2008

Oil & Gas Science and Technology - Rev. IFP

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“…By taking into account a quadrupole term for quadrupolar interaction between CO 2 molecules and polymer segments, the pure parameters of PCP-SAFT EoS and an extra parameter were correlated so that the very good results were obtained; however, for some systems, the better results were obtained using an interaction parameter, k ij . Although there are some other thermodynamic models that use polar (whether quadrupole or dipole) contribution, but to our best knowledge, none of them focuses on polymer-scCO 2 systems [26][27][28][29][30][31].…”

Section: Introductionmentioning

confidence: 97%

Modified quadrupole Cubic Plus Association Equation of State (mqCPA EoS) for thermodynamic modeling of polymer-supercritical CO2 systems

Haghtalab

Hasannataj

Panah

2017

Fluid Phase Equilibria

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“…This theory provides a theoretical equation of state for a fluid formed by spherical particles interacting via a binary potential that considers overlap, dispersion, and electrostatic interactions. This theory has been applied to model the phase diagram of real polar substances with a permanent linear quadrupole moment 20 or an octopole moment. 21 Very good results are obtained when compared with experimental data.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics of Pure Dipolar Fluids. 1. The Water and Ammonia Cases

Benavides

Guevara

2003

J. Phys. Chem. B

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A molecular-based equation of state derived from perturbation theory is used to study the phase diagram and thermodynamic properties of water and ammonia in the fluid phase region. The molecular model that represents these substances consists of spherical particles interacting via a square-well potential with an embedded point dipole. The equation of state is an analytical expression, which depends explicitly on density, on temperature, and on the four adjustable parameters of the potential model: the particle's diameter, the energy depth and range of the square-well interaction, and the dipolar moment strength. Although the associating behavior due to hydrogen bonding that characterizes water and ammonia is not modeled by the perturbation approach followed in this paper, the theory is able to predict (except in the critical region) the vapor-liquid phase diagram and the saturation pressures, with accuracy close to that of theories that include a modeling of the H-bonding effects. A detailed comparison of experimental data from our theory and from three different approaches based on the Wertheim perturbation theory for associating fluids is presented. This comparison indicates that none of the later theories is able to give an accurate prediction within experimental error of the phase diagram of water, for the whole region of densities and temperatures for the fluid phase. This paper presents the ranges of values for density and temperature where each theory is accurate. Since the theory presented gives comparable predictions to those of the other equations, the dipolar square-well potential used in this work could be considered a good effective potential for associating polar fluids if the dipolar moment of the substance is taken slightly higher than its real value, an indication that by increasing the dipolar moment strength it is possible to mimic, at least in relation to thermodynamic properties, the H-bonding effects. The simplicity of this model can be useful as an important ingredient in the building of better equations of state for polar associating fluids.

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A theoretical equation of state for real quadrupolar fluids

Cited by 25 publications

References 38 publications

Molecular Thermodynamics of Adsorption using Discrete-Potential Systems

Molecular Thermodynamics of Adsorption using Discrete-Potential Systems

Modified quadrupole Cubic Plus Association Equation of State (mqCPA EoS) for thermodynamic modeling of polymer-supercritical CO2 systems

Thermodynamics of Pure Dipolar Fluids. 1. The Water and Ammonia Cases

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