The prediction multi-phase, multi reactant equilibria by minimizing the Gibbs energy of the system: Review of available techniques and proposal of a new method based on a Monte Carlo technique

Liu, Qi; Proust, Christophe; Gomez, F.; Luart, Denis; Len, Christophe

doi:10.1016/j.ces.2019.115433

Cited by 21 publications

(9 citation statements)

References 35 publications

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“…One successful approach is, for instance, the RAND method by Gautam et al, based on the work of White et al [ 58 ]. The RAND algorithm is nowadays employed in commercial software such as Aspen Plus [ 59 ]. Recently, Koulocheris et al [ 60 ] published an algorithmic approach to perform CPE of reactive VLEs using traditional G E -models and tested their approach to several systems containing azeotropes.…”

Section: Introductionmentioning

confidence: 99%

Simultaneous Predictions of Chemical and Phase Equilibria in Systems with an Esterification Reaction Using PC-SAFT

2023

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The study of chemical reactions in multiple liquid phase systems is becoming more and more relevant in industry and academia. The ability to predict combined chemical and phase equilibria is interesting from a scientific point of view but is also crucial to design innovative separation processes. In this work, an algorithm to perform the combined chemical and liquid–liquid phase equilibrium calculation was implemented in the PC-SAFT framework in order to predict the thermodynamic equilibrium behavior of two multicomponent esterification systems. Esterification reactions involve hydrophobic reacting agents and water, which might cause liquid–liquid phase separation along the reaction coordinate, especially if long-chain alcoholic reactants are used. As test systems, the two quaternary esterification systems starting from the reactants acetic acid + 1-pentanol and from the reactants acetic acid + 1-hexanol were chosen. It is known that both quaternary systems exhibit composition regions of overlapped chemical and liquid–liquid equilibrium. To the best of our knowledge, this is the first time that PC-SAFT was used to calculate simultaneous chemical and liquid–liquid equilibria. All the binary subsystems were studied prior to evaluating the predictive capability of PC-SAFT toward the simultaneous chemical equilibria and phase equilibria. Overall, PC-SAFT proved its excellent capabilities toward predicting chemical equilibrium composition in the homogeneous composition range of the investigated systems as well as liquid–liquid phase behavior. This study highlights the potential of a physical sound model to perform thermodynamic-based modeling of chemical reacting systems undergoing liquid–liquid phase separation.

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Section: Introductionmentioning

confidence: 99%

Simultaneous Predictions of Chemical and Phase Equilibria in Systems with an Esterification Reaction Using PC-SAFT

2023

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“…CHEMKIN III is a software whose purpose is to facilitate the formation, solution, and interpretation of problems involving elementary gas-phase chemical kinetics. The thermodynamic data pertaining to substances related to each unit reaction were extracted from NASA CEA code [22,23] and GRI Mech 3.0 code [24,25] databases. Table 1 lists the experimental and modeling conditions.…”

Section: Experimental and Modeling Conditionsmentioning

confidence: 99%

Reaction Characteristics of NOx and N2O in Selective Non-Catalytic Reduction Using Various Reducing Agents and Additives

Park

Dong

2021

Atmosphere

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Artificial nitrogen oxide (NOx) emissions due to the combustion of fossil fuels constitute more than 75% of the total NOx emissions. Given the continuous reinforcement of NOx emission standards worldwide, the development of environmentally and economically friendly NOx reduction techniques has attracted much attention. This study investigates the selective non-catalytic reduction (SNCR) of NOx by methane, ammonia, and urea in the presence of sodium carbonate and methanol and the concomitant generation of N2O. In addition, the SNCR mechanism is explored using a chemical modeling software (CHEMKIN III). Under optimal conditions, NOx reduction efficiencies of 80–85%, 66–68%, and 32–34% are achieved for ammonia, urea, and methane, respectively. The N2O levels generated using methane (18–21 ppm) were significantly lower than those generated using urea and ammonia. Addition of sodium carbonate and methanol increased the NOx reduction efficiency by methane to ≥40% and 60%, respectively. For the former, the N2O level and reaction temperature further decreased to 2–3 ppm and 850–900 °C, respectively. The experimental results were well consistent with simulations, and the minor discrepancies were attributed to microscopic variables. Thus, our work provides essential guidelines for selecting the best available NOx control technology.

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“…Las rutinas numéricas implementadas para la solución de equilibrios de fases basadas en la minimización de la energía de Gibbs (22) , implican el uso de dos ciclos iterativos anidados (23) , uno externo donde se corrigen las fracciones molares a partir de una fase de referencia , y uno interno para ajuste del balance de materia o cálculo de las fases, por solución de la ecuación de Rachoford-Rice (24,25) . El método de Sustitución Sucesiva (MSS) es usualmente estructurado para el cálculo del ciclo externo y el interno con métodos convergentes del tipo Newton (26) los cuales evalúan la convergencia y estabilidad numérica a partir del comportamiento de la norma euclidiana y el número de interacciones.…”

Section: Cálculos De Equilibrio De Fases: Acoplamiento De Sustituciónunclassified

Solución de la ecuación de Rachford – Rice por homotopía diferencial

Angel-Mueses

Lara-Ramos

Machuca-Martínez

2020

inycomp

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En el presente trabajo se desarrolla una rutina de cálculo numérico para resolver la ecuación de Rachford-Rice Generalizada (RR-G) en sistemas de tres fases y múltiples componentes, fundamentado en el acople del método de sustitución sucesiva y el de continuación por homotopía diferencial, el cual se aplicó a diferentes tipo de mezclas en equilibrios de Vapor-Liquido-Liquido (EVLL), Vapor-Liquido-Solido (EVLS) y Liquido-Liquido-Liquido (ELLL). El algoritmo propuesto se probó con tres mezclas distintas a condiciones de temperatura, presión, composición y distintos componentes, encontrándose que la solución propuesta es estable y convergente para cualquier tipo de vector de inicio. Los resultados predicen de forma satisfactoria las fases en equilibrio, siendo el error mínimo del 1.9% en ELLL y el máximo igual a 15.47 % en EVLL.

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The prediction multi-phase, multi reactant equilibria by minimizing the Gibbs energy of the system: Review of available techniques and proposal of a new method based on a Monte Carlo technique

Cited by 21 publications

References 35 publications

Simultaneous Predictions of Chemical and Phase Equilibria in Systems with an Esterification Reaction Using PC-SAFT

Simultaneous Predictions of Chemical and Phase Equilibria in Systems with an Esterification Reaction Using PC-SAFT

Reaction Characteristics of NOx and N2O in Selective Non-Catalytic Reduction Using Various Reducing Agents and Additives

Solución de la ecuación de Rachford – Rice por homotopía diferencial

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