High-pressure vapor-liquid equilibria in binary mixtures of carbon dioxide and aromatic hydrocarbons: Experimental data and correlation for CO2 + acetophenone, CO2 + 1-chloronaphthalene, CO2 + methyl benzoate and CO2 + n-propylbenzene

doi:10.1016/0896-8446(94)90048-5

The Journal of Supercritical Fluids

Volume 7, Issue 2, June 1994, Pages 115-127

https://doi.org/10.1016/0896-8446(94)90048-5 Get rights and content

Abstract

Experimental data for the high-pressure vapor-liquid equilibrium in binary mixtures of carbon dioxide and benzene derivatives (acetophenone, 1-chloronaphthalene, methyl benzoate, and n-propylbenzene) are reported. Measurements were performed at temperatures between 313 and 393 K and pressures up to 18 MPa using a flow-type apparatus. The experimental phase compositions are compared with literature values and are successfully correlated applying a generalized Bender equation of state. Furthermore, the new results for the mixtures containing acetophenone and n-propylbenzene are compared with predictions from the group-contribution equation of state (GC-EOS) by Skjold-Jørgensen.

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Table S1 in the Supporting Information presents the list of the 204 pure components involved in the development of the E-PPR78 model. For each binary system considered in the development of the E-PPR78 model, Table S2 contains the main features of collected experimental data, extracted from references [38–2068]. Bibliographic references are reported in Table S3.
PPR78 (Predictive-Peng-Robinson78) is a well-established cubic equation of state in which, the temperature-dependent binary interaction parameters (bips) between two molecules i and j [k_ij(T)] are predicted by a group-contribution method. In such a model, two group-binary-interaction parameters (G-bips), noted A_kl and B_kl, are required per (k,l) pair of groups. The purpose of this article is to demonstrate that the inclusion of enthalpy and heat capacity of mixing data in the process of optimisation of the G-bips leads to a remarkable overall reduction of the error on such properties, from 841.51% to 51.42%, while keeping constant the accuracy in the prediction of VLE data, 8.6% (without inclusion of mixing properties) to 8.8% (with inclusion of mixing thermal properties). This new version of the PPR78 model (with the new sets of A_kl and B_kl G-bips) has thus been called Enhanced-PPR78 (E-PPR78) model. From 2013 to 2017, this model was continuously developed and it is currently based on 40 groups. The many G-bips were fitted over 131,207 vapour liquid equilibrium data and 33,629 mixing properties data (h^M and $c_{P}^{M}$ ) belonging to 1301 binary systems. After almost 18 years from the initial development of the PPR78 model, this paper summarizes for the first time the overall accuracy of the E-PPR78 model.
Below the room temperature measurements of solubilities in ester absorbents for CO<inf>2</inf> capture
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In this paper, the relatively low temperatures of 273.15 K and 283.15 K were chose to investigate CO2 absorption properties of the physical absorbents. Ester absorbents such as methyl benzoate, methyl heptanoate, ethyl hexanoate, butyl butyrate, triethyl phosphate, tributyl phosphate were selected to study the absorption behaviour at 273.15–283.15 K. Bamberger [24], Weng [25], and Chen [26] determined vapor–liquid equilibrium data of the CO2-methyl benzoate system at supercritical pressure of 6.10–14.11 MPa, 3.0–14.5 MPa and 2.46–7.36 MPa, and under temperatures of 313.1–393.2 K, 313.15–348.15 K and 308.2–318.2 K respectively. Lenoir [21] measured CO2 solubilities in triethyl phosphate and tributyl phosphate under the temperature of 325.14 K, and reported the results in the form of Henry’s constants.
Six ester absorbents were selected for CO₂ capture, such as methyl benzoate, methyl heptanoate, ethyl hexanoate, butyl butyrate, triethyl phosphate and tributyl phosphate. CO₂ solubilities in these absorbents were determined under temperatures of 273.15–283.15 K, and pressures up to 1.2 MPa. Henry’s constants of CO₂ + the selected absorbent systems at 273.15 K and 283.15 K were calculated and compared with those at higher temperature. It seemed that decreasing the absorption temperature is obviously beneficial for enhancing absorption performance. In order to assess the absorption capacity for different physical absorbents, Henry’s constants and volumetric solubilities of the selected absorbents were compared with ionic liquids, common solvents and the selected absorbents in our previous work. The result showed that tributyl phosphate and triethyl phosphate were found to be relatively good absorbents by mole and volumetric fraction respectively, and they have potential value for CO₂ capture. Moreover, thermodynamic properties such as entropy of solution, enthalpy of solution and Gibbs free energy of solution for the selected systems were calculated and assessed to study the absorption behavior.
Solubilities of CO<inf>2</inf> capture absorbents methyl benzoate, ethyl hexanoate and methyl heptanoate
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Weng’s [34] data and the data in this work, as well as Bamberger’s [35] data and the data in this work, may be consistent with each other for the CO2-methyl benzoate system, as shown in Fig. 6. Good correspondence between Bamberger’s [35] data and Weng’s [34] data was obtained, while obvious deviations between Chen’s [36] data and Weng’s [34] data were observed, as shown in Table 6 and Fig. 6. The inconsistency among the data either in this work and the literatures or in different literatures, may be due to different experimental methods, different experimental devices, different experimenters and so on.
Carbon capture, utilization and sequestration technology is effective for carbon emissions reduction. The development of new absorbent seems to be one of the core components of carbon capture technology. In this paper, three esters, methyl heptanoate, ethyl hexanoate and methyl benzoate, were selected to determine CO₂ solubilities at different temperatures ranging from 293.15 to 333.15 K, and pressures up to 1.2 MPa, using the isothermal synthesis method. The results showed that the absorbent with the straight-chain alkyl group was more effective for improving CO₂ absorption capacity than the benzene group. Ethyl hexanoate showed slightly higher CO₂ solubilities than its isomer methyl heptanoate. In addition, Henry’s constant and thermodynamic properties such as solution enthalpy, solution entropy, solution Gibbs energy and solution heat capacity, were determined based on the measured data since the above properties are essential for designing an absorption process. Ethyl hexanoate is superior to the other two selected absorbents, common solvents, commercial absorbents, some physical absorbents, some polymeric absorbents and some ionic liquids, which indicates that it has potential value for CO₂ capture technology. However, further studies will be necessary to assess the reliability of its industrial application.
Phase equilibrium of CCS mixtures: Equation of state modeling and Monte Carlo simulation
2017, Journal of Supercritical Fluids
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The pure fluid physical properties (Tc, Pc and ω) that were used in this study, originate from Poling et al. [57] . Table 2 details the sources of the binary reference data [7,58–353] used in our evaluations, along with the temperature, pressure and composition ranges for each binary system. To the best of our knowledge, most of the data available in the open literature were collected, except some very old data which were excluded.
To understand the role played by the impurities (such as N₂, Ar, H₂, CO, SO₂, O₂ and NO) during the processes of Carbon Dioxide Capture and Storage (CCS), it is essential to know the thermodynamic properties of the CO₂-impurities mixtures under the conditions of CO₂ capture, transport and storage. Considering the variety of composition of these gas mixtures, it is necessary to have at one’s disposal suitable models to predict their thermodynamic properties. In this work, two thermodynamic models: the E-PPR78 (Enhanced Predictive Peng-Robinson, 1978) and the PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) models, are applied for describing the phase equilibria properties of 77 binary CCS mixtures containing CO₂, gas impurities (SO₂, O₂ and NO), water and hydrocarbons. Our research results indicate that both models are able to accurately predict the phase behavior of binary CCS mixtures. It was however necessary to adjust the binary interaction parameters (k_ij_,PC-SAFT) within the PC-SAFT model to improve the prediction accuracy. Compared to the PC-SAFT model with one temperature-independent binary interaction parameter, the E-PPR78 model normally shows better prediction accuracy for the investigated systems. In addition, to extend the experimental database which was built for the evaluations of Equation-of-State (EoS) modeling, the Monte Carlo (MC) simulation method is employed in this work to generate phase-equilibrium data of a few CCS mixtures deemed as insufficiently described by experimental measurements reported in the open literature.
Implementation of GC-PPC-SAFT and CP-PC-SAFT for predicting thermodynamic properties of mixtures of weakly- and non-associated oxygenated compounds
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High-pressure vapor-liquid equilibria in binary mixtures of carbon dioxide and aromatic hydrocarbons: Experimental data and correlation for CO2 + acetophenone, CO2 + 1-chloronaphthalene, CO2 + methyl benzoate and CO2 + n-propylbenzene

Abstract

J. Chem. Thermodyn

Fluid Phase Equil

Fluid Phase Equil

Fluid Phase Equil

Fluid Phase Equil

Ber. Bunsenges. Phys. Chem

J. Chem. Eng. Data

Ind. Eng. Chem. Res

J. Chin. Inst. Chem. Eng

High-pressure vapor-liquid equilibria in binary mixtures of carbon dioxide and aromatic hydrocarbons: Experimental data and correlation for CO₂ + acetophenone, CO₂ + 1-chloronaphthalene, CO₂ + methyl benzoate and CO₂ + n-propylbenzene