4.6 Article

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

Related references

Note: Only part of the references are listed.
Article Thermodynamics

Predicting CO2 solubility in aqueous and organic electrolyte solutions with ePC-SAFT advanced

Daniel Schick et al.

Summary: In this work, the ePC-SAFT advanced model was applied to study the solubility of CO2 in various organic solvents, aqueous solvent mixtures, and aqueous electrolyte solutions. The results showed that CO2 had the highest solubility in non-polar solvents, and all salts except carbonates caused salting-out effects on CO2 solubility. The strength of the salting-out effect was related to the charge density of the ions. It was found that ePC-SAFT advanced could predict the salt influence on CO2 solubility without fitting binary interaction parameters for the first time.

FLUID PHASE EQUILIBRIA (2023)

Article Chemistry, Physical

Chemical equilibria in the quaternary reactive mixtures and liquid phase splitting: a system with n-amyl acetate synthesis reaction at 318.15 K and 101.3 kPa

Alina Senina et al.

Summary: A new set of experimental data on chemically equilibrium compositions for the acetic acid - n-amyl alcohol - n-amyl acetate - water systems at 318.15 K and 101.3 kPa is presented. It was found that both homogeneous and heterogeneous regions of compositions correspond to the surface of chemical equilibrium. The values of compositions were obtained by gas chromatography analysis. The critical states of liquid-liquid equilibrium were experimentally determined by the "cloud point" technique; the chemically equilibrium critical point was located. Corresponding diagrams in 3D and 2D were constructed to represent the composition changes. The NRTL model was applied to correlate liquid-liquid equilibrium data, and the UNIFAC model was used to calculate the concentration and thermodynamic constants of chemical equilibrium.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Thermodynamics

Calculation of Multiphase Equilibria Containing Mixed Solvents and Mixed Electrolytes: General Formulation and Case Studies

Moreno Ascani et al.

Summary: Aqueous and non-aqueous electrolyte solutions are widely used in chemical and biochemical applications, but research on electrolyte thermodynamics lags behind non-electrolyte thermodynamics. Only a few simulation packages offer a general approach to calculate phase equilibria of electrolyte systems. This study proposes a general methodology to determine the number of liquid phases and their composition at equilibrium of any electrolyte system independently of the number of components, and the algorithm was successfully tested against experimental data.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2022)

Review Energy & Fuels

Phase behavior of the oleic acid-methanol-methyl oleate-water mixture as a promising model system for biodiesel production: Brief data review and new results at 303.15 K and atmospheric pressure

Maria Toikka et al.

Summary: The objective of this study is to investigate the solubility, critical states, and liquid-liquid equilibrium of the quaternary system oleic acid - methanol - methyl oleate - water, as well as its ternary and binary subsystems. The results showed satisfactory agreement with existing literature data.
Article Computer Science, Interdisciplinary Applications

A successive substitution approach with embedded phase stability for simultaneous chemical and phase equilibrium calculations

Julien Coatleven et al.

Summary: We propose a nested Gibbs energy minimization method for simultaneous chemical and phase equilibrium calculations. This method relies on a new formulation of the Lagrange multiplier based inner sub-problem with fixed activity coefficients. By using a sufficient condition for global optimality with fixed activity coefficients equivalent to the tangent plane distance criterion, we describe two equivalent algorithms, a combinatorial and a complementarity based one, to solve this new sub-problem robustly while always incorporating all phases.

COMPUTERS & CHEMICAL ENGINEERING (2022)

Article Engineering, Chemical

Influence of solvent and salt on kinetics and equilibrium of esterification reactions

Daniel Pabsch et al.

Summary: The influence of the solvent N-methyl-2-pyrrolidone (NMP) and the salt LiCl on the esterification of acetic acid or propionic acid with ethanol was investigated. Reaction kinetics were measured using in situ FTIR spectroscopy, and a thermodynamic activity-based kinetic approach was used to predict the influences of NMP and LiCl on kinetics and equilibrium. The experimental results were in good agreement with the predictions, indicating the importance of NMP and LiCl on reaction rate, equilibrium, and homogeneity.

CHEMICAL ENGINEERING SCIENCE (2022)

Article Chemistry, Physical

Osmolyte effect on enzymatic stability and reaction equilibrium of formate dehydrogenase

Nicolas F. Gajardo-Parra et al.

Summary: This study investigated the influence of four osmolytes on the activity and stability of Candida bondinii formate dehydrogenase cbFDH. The results showed that low concentrations of osmolytes were beneficial for the thermal stability and activity of cbFDH, while also maintaining a high equilibrium yield. Molecular dynamics simulations supported the positive effect of osmolytes on cbFDH activity, particularly at low concentrations of trimethylamine N-oxide and betaine. Different mechanisms of stabilization depending on the osmolyte highlight the importance of studying solvent-protein dynamics in the design of optimized biocatalytic processes.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Multidisciplinary

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

Moreno Ascani et al.

Summary: This article addresses the prediction of pH values in multiphase systems based on the IUPAC definition via proton activity, using the thermodynamic equation of state to predict the required proton activity coefficients.

CHEMICAL COMMUNICATIONS (2022)

Article Biotechnology & Applied Microbiology

Reactive aqueous two-phase systems for the production and purification of PEGylated proteins

Victor R. Campos-Garcia et al.

Summary: This study successfully demonstrates the production and purification of PEGylated proteins with enhanced biological activity using reactive ATPS systems, presenting a novel approach for simultaneous synthesis and purification.

ELECTRONIC JOURNAL OF BIOTECHNOLOGY (2021)

Article Engineering, Chemical

Generalized Diffusion-Relaxation Model for Solvent Sorption in Polymers

Dominik Borrmann et al.

Summary: This study introduces a physically meaningful model for describing solvent diffusion in polymers, while considering relaxation effects. Parameter studies show the capability of this approach to describe anomalous solvent sorption behavior in polymers and provide insights into the physical reasons behind these phenomena. Furthermore, this study presents the first-principles modeling of multistage sorption curves.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2021)

Article Biophysics

Boosting the kinetic efficiency of formate dehydrogenase by combining the effects of temperature, high pressure and co-solvent mixtures

Michel W. Jaworek et al.

Summary: The application of co-solvents and high pressure can efficiently modify the kinetics of enzyme-catalyzed reactions without compromising enzyme stability. By increasing temperature and pressure, as well as adding specific co-solvents, the kinetic efficiency of the reaction can be significantly improved.

COLLOIDS AND SURFACES B-BIOINTERFACES (2021)

Review Chemistry, Multidisciplinary

Reactive crystallization: a review

Matthew A. McDonald et al.

Summary: Reactive crystallization has seen recent growth in industrial processes for improving performance and sustainability, with a focus on coupling reaction and crystallization in the production of desired chemical species. The review covers fundamental phenomena, system categorizations, examples of reactions and applications, and the integration of reactive crystallization into process design. Future perspectives for advancing the usefulness and applications of reactive crystallization are also discussed.

REACTION CHEMISTRY & ENGINEERING (2021)

Article Engineering, Chemical

Modeling of Simultaneous Chemical and Phase Equilibria in Systems Involving Non-reactive and Reactive Azeotropes

Vassilis Koulocheris et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2020)

Article Thermodynamics

Modelling of phase behavior of ammonia and its mixtures using the mg-SAFT

Dong NguyenHuynh et al.

FLUID PHASE EQUILIBRIA (2020)

Article Physics, Multidisciplinary

Toward Formal Analysis of Thermodynamic Stability: Le Chatelier-Brown Principle

Dmitry Gromov et al.

ENTROPY (2020)

Article Chemistry, Physical

Comparison of two modelling approaches for the interfacial tension of binary aqueous mixtures

Andreas Danzer et al.

JOURNAL OF MOLECULAR LIQUIDS (2018)

Article Chemistry, Physical

Co-solvent effects on reaction rate and reaction equilibrium of an enzymatic peptide hydrolysis

A. Wangler et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Reversible generation of coacervate droplets in an enzymatic network

Karina K. Nakashima et al.

SOFT MATTER (2018)

Article Engineering, Chemical

Calculation of Multiphase Chemical Equilibrium by the Modified RAND Method

Christos Tsanas et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2017)

Article Chemistry, Physical

Chemical Equilibrium for the Reacting System Acetic Acid-Ethanol-Ethyl Acetate-Water at 303.15 K, 313.15 K and 323.15 K

Alexandra Golikova et al.

JOURNAL OF SOLUTION CHEMISTRY (2017)

Article Engineering, Chemical

Reactive extraction and recovery of levulinic acid, formic acid and furfural from aqueous solutions containing sulphuric acid

Thomas Brouwer et al.

SEPARATION AND PURIFICATION TECHNOLOGY (2017)

Article Engineering, Chemical

Calculation of simultaneous chemical and phase equilibrium by the method of Lagrange multipliers

Christos Tsanas et al.

CHEMICAL ENGINEERING SCIENCE (2017)

Article Engineering, Chemical

Solvent effects on esterification equilibria

Ole Riechert et al.

AICHE JOURNAL (2015)

Review Chemistry, Multidisciplinary

Phase and chemical equilibria in multicomponent fluid systems with a chemical reaction

A. M. Toikka et al.

RUSSIAN CHEMICAL REVIEWS (2015)

Article Computer Science, Interdisciplinary Applications

DNAD, a simple tool for automatic differentiation of Fortran codes using dual numbers

Wenbin Yu et al.

COMPUTER PHYSICS COMMUNICATIONS (2013)

Article Chemistry, Multidisciplinary

Peculiarities of phase diagrams of reactive liquid-liquid systems

Maria Toikka et al.

PURE AND APPLIED CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Solubility and critical phenomena in reactive liquid-liquid systems

Alexander Toikka et al.

PURE AND APPLIED CHEMISTRY (2009)

Article Engineering, Chemical

Vapor-liquid equilibria in systems with esterification reaction

A. M. Toikka et al.

THEORETICAL FOUNDATIONS OF CHEMICAL ENGINEERING (2009)

Article Energy & Fuels

Modeling of aqueous amino acid and polypeptide solutions with PC-SAPT

Luca F. Cameretti et al.

CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION (2008)

Article Engineering, Chemical

Chemical equilibrium and reaction kinetics of heterogeneously catalyzed n-hexyl acetate esterification

Markus Schmitt et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2006)

Article Engineering, Chemical

Thermodynamics of heterogeneous systems with chemical interaction

B. I. Gorovits et al.

THEORETICAL FOUNDATIONS OF CHEMICAL ENGINEERING (2006)

Article Thermodynamics

Phase equlibria for hexyl acetate reactive distillation

M Schmitt et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2005)

Article Thermodynamics

Thermodynamics of phase and chemical equilibrium in a strongly nonideal esterification system

S Grob et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2005)

Article Energy & Fuels

Process synthesis for reactive separations

G Schembecker et al.

CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION (2003)

Article Engineering, Environmental

Green chemical engineering aspects of reactive distillation

MF Malone et al.

ENVIRONMENTAL SCIENCE & TECHNOLOGY (2003)

Article Engineering, Chemical

Application of the perturbed-chain SAFT equation of state to associating systems

J Gross et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2002)

Article Engineering, Chemical

Perturbed-chain SAFT: An equation of state based on a perturbation theory for chain molecules

J Gross et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2001)

Article Engineering, Chemical

Reactive absorption: Optimal process design via optimal modelling

EY Kenig et al.

CHEMICAL ENGINEERING SCIENCE (2001)

Article Engineering, Chemical

Simultaneous chemical and phase equilibria for mixtures of acetic acid, amyl alcohol, amyl acetate, and water

MJ Lee et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2000)

Article Computer Science, Interdisciplinary Applications

Use of homotopy-continuation method in stability analysis of multiphase, reacting systems

F Jalali-Farahani et al.

COMPUTERS & CHEMICAL ENGINEERING (2000)