Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

Prausnitz, John M.; Tavares, Frederico W.

doi:10.1002/aic.10069

Cited by 198 publications

(201 citation statements)

References 172 publications

Supporting

Mentioning

197

Contrasting

Unclassified

Order By: Relevance

“…or on common fluids under severe temperature and pressure conditions, like the supercritical ones. In a comprehensive paper, Prausnitz and Tavares [1] recalled 50 years of thermodynamic models focused on vapor -liquid equilibrium.…”

Section: Introductionmentioning

confidence: 99%

“…Like most thermodynamic models, SAFT approaches require the evaluation of several parameters relating the model to the experimental system. An advantage of SAFT-type equations versus other approaches is that, as they are based on statistical mechanics, parameters have a clear physical meaning; when carefully fitted they can be used with predictive power to explore other regions of the phase diagram far from the data and operating conditions used in the parameter regression, performing better than other models for interacting compounds like activity coefficient models [1]. Modeling predictions are compared to very recent experimental measurements of NO 2 -CO 2 equilibrium isotherms [29].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Belkadi¹,

Llovell²,

Gerbaud³

et al. 2008

Fluid Phase Equilibria

View full text Add to dashboard Cite

We have used in this work the crossover soft-SAFT equation of state to model nitrogen dioxide/dinitrogen tetraoxide (NO 2 /N 2 O 4 ), carbon dioxide (CO 2 ) and their mixtures. The prediction of the vapor -liquid equilibrium of this mixture is of utmost importance to correctly assess the NO 2 monomer amount that is the oxidizing agent of vegetal macromolecules in the CO 2 + NO 2 / N 2 O 4 reacting medium under supercritical conditions. The quadrupolar effect was explicitly considered when modeling carbon dioxide, enabling to obtain an excellent description of the vapor-liquid equilibria diagrams. NO 2 was modeled as a self associating molecule with a single association site to account for the strong associating character of the NO 2 molecule. Again, the vaporliquid equilibrium of NO 2 was correctly modeled. The molecular parameters were tested by accurately predicting the very few available experimental data outside the phase equilibrium. Soft-SAFT was also able to predict the degree of dimerization of NO 2 (mimicking the real NO 2 /N 2 O 4 situation), in good agreement with experimental data.Finally, CO 2 and NO 2 pure compound parameters were used to predict the vaporliquid coexistence of the CO 2 + NO 2 / N 2 O 4 mixture at different temperatures.Experimental pressure -CO 2 mass fraction isotherms recently measured were well described using a unique binary parameter, independent of the temperature, proving that the soft-SAFT model is able to capture the non-ideal behavior of the mixture.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Belkadi¹,

Llovell²,

Gerbaud³

et al. 2008

Fluid Phase Equilibria

View full text Add to dashboard Cite

show abstract

“…Thermodynamic group contribution methods, such as UNIFAC, are commonly used in order to predict extraction data and have recently been reviewed by Poling et al (2001) and Prausnitz and Tavares (2004). Unfortunately, such models do not incorporate positional information for the various groups (e.g.…”

Section: Introductionmentioning

confidence: 99%

Ethanol and water capacities of alcohols: A molecular dynamics study

Stephenson

Offeman

Robertson

et al. 2006

Chemical Engineering Science

View full text Add to dashboard Cite

“…1,2 However, even for simple binary systems the process of collecting and systematising that type of thermophysical data is far from completion. Usually, both experimental and computational approaches are used to obtain the necessary information about the phase behavior of systems under consideration.…”

mentioning

confidence: 99%

Experimental and Computational Study on the Solubility of Argon in Propan-2-ol at High Temperatures

Nikolaychuk¹,

Linnemann

Muñoz-Muñoz

et al. 2017

Chem. Lett.

View full text Add to dashboard Cite

2 Kafedra analitičeskoj i fizičeskoj himii, himičeskij fakul'tet, Čelâbinskij gosudarstvennyj universitet, ulica Brat'ev Kaširinyh 129, 454001 Chelyabinsk, An experimental and computational study on the solubility of argon in propan-2-ol at high temperatures and pressures was performed. The following values of the Henry's law constant for the solution of argon in propan-2-ol were obtained: 58 « 3 MPa at 480 K, 99 « 3 MPa at 420 K, and 114 « 2 MPa at 360 K.Keywords: Argon solubility | Propan-2-ol | Henry's law constant Studying phase equilibria and constructing phase diagrams is not only an important fundamental problem, but also an essential task for chemical engineering and technology. 1,2However, even for simple binary systems the process of collecting and systematising that type of thermophysical data is far from completion. Usually, both experimental and computational approaches are used to obtain the necessary information about the phase behavior of systems under consideration.Noble gases have found wide application in medicine, environmental chemistry, and lighting. The solubility and phase behavior of noble gases in water and organic solvents was studied rather widely, 3 however, for many systems the available information is not complete. The Henry's law constant for the solution of argon in propan-2-ol was previously reported only in a limited temperature range. 47 This communication describes an experimental and computational study on the solubility of argon in propan-2-ol at high temperatures.The experimental setup for the present gas solubility measurements 8 is the same as employed in earlier studies. The following substances were used: argon (CAS number 7440-59-7) supplied by Air Liquide in a gas tank under a pressure of 30 MPa with a volume fraction of 99.9999% and propan-2-ol (CAS number 67-63-0) supplied by Honeywell Riedelde Haën with a purity of >99.9%. The measuring cell was filled with argon and heated to about 20 K above the desired measuring temperature, and then the desired amount of propan-2-ol was added into it. When the mixture achieved a homogeneous state, the cell was slowly cooled down with the aim to reach the saturated liquid state. 9 The experiments were carried out at the temperatures 360, 420, and 480 K. The density of argon and propan-2-ol as well as the saturated vapor pressure of pure propan-2-ol at these temperatures were calculated with equations of state. 10,11 The experimental raw data together with the values used in the processing of them are presented in the Supporting Information. The resulting dependence of the phase equilibrium pressure on the mole fraction of argon in liquid propan-2-ol at 360, 420, and 480 K is depicted in Figure 1.As can be seen, the isotherms may be well approximated by straight lines. The slopes of these lines calculated with the least-squares technique were used to estimate the Henry's law constant at these temperatures; the estimated values together with their uncertainties are listed in Table 1.Several approaches have been proposed in the l...

show abstract

Thermodynamics of fluid‐phase equilibria for standard chemical engineering operations

Abstract: Thermodynamics provides one of the scientific cornerstones of chemical engineering. This review considers how thermodynamics is and has been

Cited by 198 publications

References 172 publications

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Modeling the vapor–liquid equilibrium and association of nitrogen dioxide/dinitrogen tetroxide and its mixtures with carbon dioxide

Ethanol and water capacities of alcohols: A molecular dynamics study

Experimental and Computational Study on the Solubility of Argon in Propan-2-ol at High Temperatures

Contact Info

Product

Resources

About