Description of phase equilibrium and volumetric properties for CO2+water and CO2+ethanol using the CPA equation of state

Monteiro, Mateus F.; Moura-Neto, Mário H.; Pereira, Camila G.; Chiavone‐Filho, Osvaldo

doi:10.1016/j.supflu.2020.104841

Cited by 6 publications

(2 citation statements)

References 99 publications

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“…Water is a highly polar and associative molecule that presents an extremely low affinity for CO 2 . Even statistical mechanics-based equations of state that explicitly account for such associating interactions struggle to accurately represent the CO 2 + water phase behavior. , Thus, a traditional cubic equation of state with a classic mixing rule failed in representing the phase behavior of this system. In an attempt to enhance the description of the vapor phase composition and the overall representation of CO 2 + water phase behavior, another set of binary interaction parameters was obtained with a different objective function (eq ) that also contemplates the vapor phase composition at the bubble points. As can be seen from Figure C, the general description of the CO 2 + water phase behavior seems more coherent with this new set of binary interaction parameters.…”

Section: Resultsmentioning

confidence: 99%

Kinetic Modeling of scCO₂-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor

et al. 2021

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Ethyl levulinate has shown great potential as a green fuel additive for gasoline, diesel, and biodiesel. One alternative for its synthesis is the direct heterogeneously catalyzed esterification of levulinic acid with ethanol. Most of the catalytic processes already reported for this system, however, rely on large residence times to deliver appreciable levulinic acid conversions. This work presents experimental and modeling results on the esterification kinetics of levulinic acid with ethanol assisted by supercritical carbon dioxide (scCO2) and catalyzed by Amberlyst-15 in a fixed-volume batch reactor. We explore different molar ratios, catalyst amounts, temperatures, and scCO2 loads. The presented reaction scheme leads to near-equilibrium levulinic acid conversions after less than 60 min at most of the evaluated conditions. To represent the phase-behavior of CO2 + reactants and products, the Peng–Robinson equation of state with a quadratic mixing rule was used. We found that, at most of the experimental conditions, the reaction takes place in a two-phase system due to scCO2; thus, a v-T flash algorithm was coupled to the kinetic model. The proposed kinetic modeling is one of the first attempts to simulate scCO2-assisted reactions in heterogeneous catalytic systems in which the phase partition inside the reactor vessel is considered.

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Section: Resultsmentioning

confidence: 99%

Kinetic Modeling of scCO₂-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor

et al. 2021

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“…[53], [192], [201], [204]- [208] 10 [21], [209]- [217] 12 [18], [21], [22], [112], [166], [194], [218]- [223] 1 [224] Monte Carlo…”

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confidence: 99%

Phase equilibria modeling of biorefinery-related systems: a systematic review

Corazza

Trancoso

2021

Chemical Product and Process Modeling

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The search for sustainable ideas has gained prominence in recent decades at all levels of society since it has become imperative an economic, social, and environmental development in an integrated manner. In this context, biorefineries are currently present as the technology that best covers all these parameters, as they add the benefits of waste reuse, energy cogeneration, and fossil fuel substitution. Thus, the study of the various applicable biological matrices and exploring the technical capabilities of these processes become highly attractive. Thermodynamic modeling acts in this scenario as a fundamental tool for phase behavior predictions in process modeling, design, and optimization. Thus, this work aimed to systematize, using the PRISMA statement for systematic reviews, the information published between 2010 and 2020 on phase equilibria modeling in systems related to biorefineries to organize what is already known about the subject. As a result, 236 papers were categorized in terms of the year, country, type of phase equilibria, and thermodynamic model used. Also, the phase behavior predictions of different thermodynamic models under the same process conditions were qualitatively compared, establishing PC-SAFT as the model that best represents the great diversity of interest systems for biorefineries in a wide range of conditions.

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Critical points calculation of CO2-based binary mixture working fluids: evaluation of PC-SAFT equation of state

Sun,

Wang,

Tian

et al. 2024

Fluid Phase Equilibria

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Description of phase equilibrium and volumetric properties for CO2+water and CO2+ethanol using the CPA equation of state

Cited by 6 publications

References 99 publications

Kinetic Modeling of scCO₂-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor

Kinetic Modeling of scCO₂-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor

Phase equilibria modeling of biorefinery-related systems: a systematic review

Critical points calculation of CO2-based binary mixture working fluids: evaluation of PC-SAFT equation of state

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Description of phase equilibrium and volumetric properties for CO2+water and CO2+ethanol using the CPA equation of state

Cited by 6 publications

References 99 publications

Kinetic Modeling of scCO2-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor

Kinetic Modeling of scCO2-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor

Phase equilibria modeling of biorefinery-related systems: a systematic review

Critical points calculation of CO2-based binary mixture working fluids: evaluation of PC-SAFT equation of state

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Product

Resources

About

Kinetic Modeling of scCO₂-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor

Kinetic Modeling of scCO₂-Assisted Levulinic Acid Esterification with Ethanol Using Amberlyst-15 as a Catalyst in a Batch Reactor