Calculation of multi-phase equilibria using the equal area rule with application to mixtures

Hanif, Nishawn S. M.; Shyu, Guor-Shiarn; Hall, Kenneth R.; Eubank, Philip T.

doi:10.1016/s0378-3812(96)03141-x

Cited by 16 publications

(15 citation statements)

References 15 publications

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“…Complex cases such as this can be very challenging for the conventional method. Problems with the conventional method have been reported by Nishawn et al 5 In calculating the phase diagram for the mixture of n-butane and water using the PR equation of state model, they found that with increasing pressure, the conventional method incorrectly predicts VLE instead of physically correct LLE. This error is not encountered with the EA method.…”

Section: Applications Of the Ea Methodsmentioning

confidence: 99%

Calculations of complex phase equilibrium by equal‐area method

et al. 2011

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The equal-area (EA) method is studied with respect to its applicability to a wide range of phase equilibrium scenarios for pure fluids and binary mixtures. The study covers vapor-liquid equilibrium (VLE), liquid-liquid equilibrium (LLE), solid-liquid equilibrium (SLE) and their crossover transitions. The thermodynamic models studied include equation of state, activity coefficient and solid solubility models and their combinations. The performance of the EA method for chain molecules, at very low temperature and nearby the critical point is also investigated. We conclude that the EA method is very reliable and efficient and has a number of advantages over the conventional method. Finally, we apply the EA method to the regression of the model parameters to demonstrate its attractive application.

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Section: Applications Of the Ea Methodsmentioning

confidence: 99%

Calculations of complex phase equilibrium by equal‐area method

et al. 2011

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“…Phase stability plays a key role during equilibrium computation when dealing with more than two liquid phases. The rise of unstable roots for liquid phases is a common issue that motivated several researchers to develop the best way to avoid them 61–63 . Although tpd is perfectly applicable to test the stability of the phases, to the opinion of the author, it can lead to several minimizations during the calculation, increasing the computation time.…”

Section: Multiphase Equilibriamentioning

confidence: 99%

Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation

Chaparro

Mejı́a

2020

J Comput Chem

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Phasepy is a Python based package for fluid phase equilibria and interfacial properties calculation from equation of state (EoS). Phasepy uses several tools (i.e., NumPy, SciPy, Pandas, Matplotlib) allowing use Phasepy under Jupyter Notebooks. Phasepy models phase equilibria with the traditional ϕ-γ and ϕ-ϕ approaches, where ϕ (fugacity coefficient) can be modeled as a perfect gas, virial gas or EoS fluid, whereas γ (activity coefficient) can be described by conventional models (NRTL, Wilson, Redlich-Kister expansion, and the group contribution modified-UNIFAC). Interfacial properties are based on the square gradient theory couple to ϕ-ϕ approach. The available EoSs are the cubic EoS family extended to mixtures through the quadratic, modified-Huron-Vidal, and Wong-Sandler mixing rules. Phasepy allows to analyze phase stability, compute phase equilibria, interfacial properties, and optimize their parameters for vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria for multicomponent mixtures. Phasepy implementation, and robustness are illustrated for binary and ternary mixtures.

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“…The numerical method most often used to calculate an equilibrium distribution is based on minimizing a system's Gibbs free energy function with constraints. Several techniques for Gibbs energy minimization have appeared in the literature such as the tangent line/plane procedure suggested by Michelsen [1,2], the maximum area method developed by Eubank et al [3] and Elhassan et al [4,5], and the equal area method of Eubank and Hall [6], Shyu et al [7,8], and Hanif et al [9,10].…”

Section: Introductionmentioning

confidence: 99%

A Web Service Infrastructure and its Application for Distributed Chemical Equilibrium Computation

Bhattacharjee¹,

Paolini²,

Patterson³

2012

JOCSE

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W3C standardized Web Services are becoming an increasingly popular middleware technology used to facilitate the open exchange of data and perform distributed computation. In this paper we propose a modern alternative to commonly used software applications such as STANJAN and NASA CEA for performing chemical equilibrium analysis in a platform-independent manner in combustion, heat transfer, and fluid dynamics research. Our approach is based on the next generation style of computational software development that relies on loosely-coupled network accessible software components called Web Services. While several projects in existence use Web Services to wrap existing commercial and opensource tools to mine thermodynamic data, no Web Service infrastructure has yet been developed to provide the thermal science community with a collection of publicly accessible remote functions for performing complex computations involving reacting flows. This work represents the first effort to provide such an infrastructure where we have developed a remotely accessible software service that allows developers of thermodynamics and combustion software to perform complex, multiphase chemical equilibrium computation with relative ease. Coupled with the data service that we have already built, we show how the use of this service can be integrated into any numerical application and invoked within commonly used commercial applications such as Microsoft Excel™ and MATLAB® for use in computational work. A rich internet application (RIA) is presented in this work to demonstrate some of the features of these newly created Web Services.

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Calculation of multi-phase equilibria using the equal area rule with application to mixtures

Cited by 16 publications

References 15 publications

Calculations of complex phase equilibrium by equal‐area method

Calculations of complex phase equilibrium by equal‐area method

Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation

A Web Service Infrastructure and its Application for Distributed Chemical Equilibrium Computation

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