Prediction of pH in multiphase multicomponent systems with ePC-SAFT advanced

Ascani, Moreno; Pabsch, Daniel; Klinksiek, Marcel; Gajardo-Parra, Nicolás F.; Sadowski, Gabriele; Held, Christoph

doi:10.1039/d2cc02943j

Cited by 5 publications

(5 citation statements)

References 24 publications

(28 reference statements)

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“…In this section, our implementation of the algorithm to perform numerical calculation of the CPE is presented. Although the implementation is general, i.e., not limited to a single key reaction and neutral components (see, for instance, our previous work [ 93 , 94 ]), its scope in this work is to calculate the coupled reaction equilibrium and LLE of the two investigated esterification systems. Thus, only systems containing four molecular (i.e., non-charged) components and described by one key reaction are considered.…”

Section: Algorithmic Approachmentioning

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: Algorithmic Approachmentioning

confidence: 99%

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

2023

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“…ePC-SAFT advanced enables modeling these interactions in organic media by utilizing a modified Born term to consider electrostatic interactions of ionic compounds with their surrounding medium. In addition to that, Ascani et al [25] successfully predicted pH values in multiphase multicomponent systems with ePC-SAFT advanced. Thus, we used this approach to calculate the activity coefficients of each ion in the reaction mixture and the ion influence on the activity coefficients of reacting agents.…”

Section: Kinetic Model II -Ion Effects On Reactantsmentioning

confidence: 99%

“…ePC‐SAFT advanced enables modeling these interactions in organic media by utilizing a modified Born term to consider electrostatic interactions of ionic compounds with their surrounding medium. In addition to that, Ascani et al [25] . successfully predicted pH values in multiphase multicomponent systems with ePC‐SAFT advanced.…”

Section: Introductionmentioning

confidence: 99%

Activity‐Based Models to Predict Kinetics of Levulinic Acid Esterification

et al. 2022

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The solvent is of prime importance in biomass conversion as it influences dissolution, reaction kinetics, catalyst activity and thermodynamic equilibrium of the reaction system. So far, activity-based models were developed to predict kinetics and equilibria, but the influence of the catalyst could not be predicted by thermodynamic models. Thus, in this work, the thermodynamic model ePC-SAFT advanced was used to predict the activities of the reactants and of the catalyst at various conditions (temperature, reactant concentrations, γ-valerolactone GVL cosolvent addition, catalyst concentration) for the homogeneously acid-catalyzed esterification of levulinic acid (LA) with ethanol. Different kinetic models were applied, and it was found that the catalyst influence on kinetics could be predicted correctly by simultaneously solving the dissociation equilibrium of H2SO4 catalyst along the reaction coordinate and the relating reaction kinetics to proton activity. ePC-SAFT advanced model parameters were only fitted to reaction-independent phase equilibrium data, but the key reaction properties were determined by one experimental kinetic curve for a set of temperatures, yielding the reaction enthalpy at standard state ∆ 𝑅 𝐻 0 = 11.48 𝑘𝐽 𝑚𝑜𝑙 −1 , activation energy 𝐸 𝐴 = 30.28 𝑘𝐽 𝑚𝑜𝑙 −1 and the intrinsic reaction rate constant k = 0.011 s -1 at 323 K, which is independent of catalyst concentration. The new procedure allowed an a-priori identification of the effects of catalyst, solvent and reactant concentration on LA esterification.

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“…Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) and its variations [27][28][29][30][31] have been proven capable of predicting physicochemical properties of different compounds and mixtures 32,33 . PC-SAFT calculations have been successfully made in systems of varying complexity, such as amino acids 34 , aromatics 35 , electrolytes 29 , proteins 36 , reactive systems 37 , and deep eutectic solvents 38 . Molecular Dynamics (MD) has arisen as a reliable method to explore solvation of complex solutions [39][40][41] .…”

Section: Introductionmentioning

confidence: 99%

Osmolyte effect on enzymatic stability and reaction equilibrium of formate dehydrogenase

Gajardo-Parra

Akrofi-Mantey

Ascani

et al. 2022

Phys. Chem. Chem. Phys.

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Prediction of pH in multiphase multicomponent systems with ePC-SAFT advanced

Abstract: Proton activity, which is usually expressed as pH value, is among the most important properties in the design of chemical and biochemical processes as it determines the dissociation of species...

Cited by 5 publications

References 24 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

Activity‐Based Models to Predict Kinetics of Levulinic Acid Esterification

Osmolyte effect on enzymatic stability and reaction equilibrium of formate dehydrogenase

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