Solubility of CO2 in methanol, ethanol, 1,2-propanediol and glycerol from 283.15 K to 373.15 K and up to 6.0 MPa

Décultot, Marie; Ledoux, Alain; Fournier-Salaün, Marie-Christine; Estel, Lionel

doi:10.1016/j.jct.2019.05.003

Cited by 44 publications

(33 citation statements)

References 34 publications

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“…A method to predict phase equilibria (Da Silva and Barbosa 2004) was adapted and implemented using the software ASPEN Properties. The calculated CO 2 liquid mole fraction values were in agreement with experimental literature results for temperatures below 363 K (Décultot et al 2019;Knez et al 2008;Secuianu et al 2008). No literature data was found at higher temperatures at the tested pressures.…”

Section: Thermodynamic Evaluationsupporting

confidence: 87%

Synthesis of diethyl carbonate from ethanol and CO2 over ZrO2 catalysts

Denardin

Valença

2020

Braz. J. Chem. Eng.

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Diethyl carbonate (DEC) is a versatile chemical with several commercial uses. The synthesis of DEC from carbon dioxide and ethanol is both environmentally friendly and can be integrated into the ethanol biorefinery. A thermodynamic evaluation was made to predict the amount of DEC produced at equilibrium at the reaction conditions used in this work. Zirconium oxide solids were prepared using sol-gel methodology and were loaded with Na, Mg or PO 4 −3 using the incipient wetness impregnation method. Catalytic tests were carried out in a 500 mL stainless steel Parr reactor at 423 K. The DEC yield decreased as the Na or Mg load increased, while increasing the yield of acetaldehyde. However, DEC yield and selectivity increased as the PO 4 −3 load increased, while the acetaldehyde yield decreased. Lower overall acid site density and lower than 2.8 µmol-CO 2 /m 2 basic site density resulted in a higher DEC yield. Keywords Ethanol • CO 2 • Diethyl carbonate • Zirconia List of symbols C p Specific heat (kJ mol −1 K −1) ∆ r C p Specific heat of the reaction (kJ mol −1 K −1) D BJH BJH desorption diameter (nm) ∆G o f,i Gibbs free energy of formation (kJ mol −1) ∆ r G o 298 Reaction Gibbs free energy at 298 K (kJ mol −1) ∆ r G o T Reaction Gibbs free energy at temperature T (kJ mol −1) ∆H o f,i Standard formation enthalpy (kJ mol −1) ∆ r H o 298 Reaction enthalpy at 298 K (kJ mol −1) ∆ r H o T Reaction enthalpy at temperature T (kJ mol −1) v i Stoichiometric coefficients K eq Reaction equilibrium constant (cm 3 mol −1) p v Pore volume (cm 3 g −1) R Universal gas constant (kJ mol −1 K −1) [EtOH] 0 Ethanol concentration in the liquid phase (mol L −1) S BET B.E.T. surface area (m 2 g −1) V l liquid Molar volume (cm 3) V g gas Molar volume (cm 3) V t Total pore volume (cm 3) Greek letters λ X-ray wavelength (nm) 2θ Incidence peak angle in XRD (o)

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Section: Thermodynamic Evaluationsupporting

confidence: 87%

Synthesis of diethyl carbonate from ethanol and CO2 over ZrO2 catalysts

Denardin

Valença

2020

Braz. J. Chem. Eng.

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“…During the synthesis process, CO 2 adsorbed from the atmosphere can replace in the form of CO 3 2– both OH – (type-A, the channel location) and PO 4 3– (type-B, tetrahedral location) ions of the crystal lattice. This substitution process has been extensively studied, as it introduces crystal imperfections that are believed to affect the morphology of the final crystals. , However, CO 2 is less soluble in organic solvent than in water. , Interestingly, the absence of peaks in the region from 1400 to 1600 cm –1 (Figure ) reflects the lack of carbonate ions in the crystal lattice of samples s1–s4. This observation has been attributed to (1) the existence of HPO 4 2– ions in the same substituting sites of the crystal lattice, and (2) adjusting only the pH in the Ca(NO 3 ) 2 solution, which leads to a less basic mixed final solution that reduces the diffusion and solubility of CO 2 .…”

Section: Resultsmentioning

confidence: 99%

Controlled Anisotropic Growth of Hydroxyapatite by Additive-Free Hydrothermal Synthesis

Sans

Sanz

Puiggalı́

et al. 2020

Crystal Growth & Design

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The synthesis of hydroxyapatite (HAp) with different shapes and sizes has attracted increasing attention because the applicability of this ceramic material depends on structure-properties relationships (i.e. the dimensions and morphology of HAp crystals determine properties such as the bioactivity and mechanical strength). Although different synthetic routes based on the addition of surfactants, organic modifiers or dispersants have been proposed to control the growth of HAp crystals, many efforts are being devoted to simplify the whole process using simple parameters such as pH.However, the control of the morphology is still poor and shows low reproducibility. In this work, a new additive-free synthetic route, which is based on the hydrothermal method and the utilization of non-aqueous solvents, is proposed. The influence of the

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“…A dataset containing mole fraction solubility values (χ) for 280 liquid solvents at 298.15 K and 1 atm was collected (Table S1, Supporting Information) from IUPAC reports, − scientific literature, − and patents. , The mole fraction solubility for a binary (gas–liquid) system is defined as where n (g) is the amount of the dissolved gas and n (l) is the amount of solvent.…”

Section: Materials and Methodsmentioning

confidence: 99%

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Orlov

Demenko

Bignaud

et al. 2021

Environ. Sci. Technol.

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The removal of CO 2 from gases is an important industrial process in the transition to a lowcarbon economy. The use of selective physical (co-)solvents is especially perspective in cases when the amount of CO 2 is large as it enables one to lower the energy requirements for solvent regeneration. However, only a few physical solvents have found industrial application and the design of new ones can pave the way to more efficient gas treatment techniques. Experimental screening of gas solubility is a labor-intensive process, and solubility modeling is a viable strategy to reduce the number of solvents subject to experimental measurements. In this paper, a chemoinformatics-based modeling workflow was applied to build a predictive model for the solubility of CO 2 and four other industrially important gases (CO, CH 4 , H 2 , N 2 ). A dataset containing solubilities of gases in 280 solvents was collected from literature sources and supplemented with the new data for six solvents measured in the present study. A modeling workflow based on the usage of several state-of-the-art machine learning algorithms was applied to establish quantitative structure-solubility relationships. The best models were used to perform virtual screening of the industrially produced chemicals. It enabled the identification of compounds with high predicted CO 2 solubility and selectivity towards the other gases. The prediction for one of the compounds − 4-Methylmorpholine was confirmed experimentally. SYNOPSIS STATEMENTDeveloping better solvents for selective CO 2 capture is crucial for reaching net-zero emissions targets.4

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Solubility of CO2 in methanol, ethanol, 1,2-propanediol and glycerol from 283.15 K to 373.15 K and up to 6.0 MPa

Cited by 44 publications

References 34 publications

Synthesis of diethyl carbonate from ethanol and CO2 over ZrO2 catalysts

Synthesis of diethyl carbonate from ethanol and CO2 over ZrO2 catalysts

Controlled Anisotropic Growth of Hydroxyapatite by Additive-Free Hydrothermal Synthesis

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

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Solubility of CO2 in methanol, ethanol, 1,2-propanediol and glycerol from 283.15 K to 373.15 K and up to 6.0 MPa

Cited by 44 publications

References 34 publications

Synthesis of diethyl carbonate from ethanol and CO2 over ZrO2 catalysts

Synthesis of diethyl carbonate from ethanol and CO2 over ZrO2 catalysts

Controlled Anisotropic Growth of Hydroxyapatite by Additive-Free Hydrothermal Synthesis

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

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Product

Resources

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Solubility of CO2 in methanol, ethanol, 1,2-propanediol and glycerol from 283.15 K to 373.15 K and up to 6.0 MPa

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption