Phase Equilibria of H2S-Hydrocarbons (Propane, n-Butane, and n-Pentane) Binary Systems at Low Temperatures

Dicko, Moussa; Coquelet, Christophe; Théveneau, Pascal; Mougin, Pascal

doi:10.1021/je300111m

Cited by 11 publications

(3 citation statements)

References 21 publications

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“…A “static-synthetic” technique based on a closed-circuit method − was used for the determination of CO 2 solubility in the solvents. In this method, which is explained in detail in the Supporting Information (Text S1 and Figures S3 and S4), the system pressure is measured at constant temperature for different overall compositions.…”

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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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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“…However, the vapor phase compositions are computed (through SRK EoS [21]) rather than experimentally determined. In practice, the vapor phase volume needs to be minimized so that the global composition is close to the liquid phase composition, as pointed out by Dicko et al [30].…”

Section: Diethyl Sulfide + N-butane Systemmentioning

confidence: 99%

An improved static–analytic apparatus for vapor–liquid equilibrium ( PTxy ) measurement using modified in-situ samplers

Zhang

Théveneau

Ahmar

et al. 2016

Fluid Phase Equilibria

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An improved apparatus based on the static-analytic method for reliable vapor-liquid equilibrium (VLE) data measurement is presented in this work. It has been applied to investigate systems containing organic sulfur compounds. New sampling mechanisms were combined with ROLSI TM capillary samplers to achieve on-line sampling for both vapor and liquid phases in a pressure range between 0.1 and 10 bar. Phase samples were directly sent to a gas chromatograph for composition analysis. The equipment was tested against other commonly used experimental methods in this pressure range on the (n-butane + ethanol) and (diethyl sulfide + ethanol) systems. The obtained data were correlated by Wilson model and compared with existing data. The improved apparatus has shown comparable performances to existing methods, while showing some advantages such as complete PTxy phase measurements and less product consumption. After the validation step, additional VLE data for binary systems of interest, (diethyl sulfide + n-butane) and (1-pentanethiol + 1-pentanol), were reported and modeled in this work.

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“…pentane at low temperatures of 222 K to 273 K, as shown inTable 1[18]. An isothermal method was used, where a known amount of the first component was added to the equilibrium cell, which was thermostated to the desired temperature.…”

mentioning

confidence: 99%

Review of vapor-liquid equilibria of gas hydrate formers and phase equilibria of hydrates

Khan

Warrier

Peters³

et al. 2016

Journal of Natural Gas Science and Engineering

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Phase Equilibria of H₂S-Hydrocarbons (Propane, n-Butane, and n-Pentane) Binary Systems at Low Temperatures

Cited by 11 publications

References 21 publications

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

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

An improved static–analytic apparatus for vapor–liquid equilibrium ( PTxy ) measurement using modified in-situ samplers

Review of vapor-liquid equilibria of gas hydrate formers and phase equilibria of hydrates

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Phase Equilibria of H2S-Hydrocarbons (Propane, n-Butane, and n-Pentane) Binary Systems at Low Temperatures

Cited by 11 publications

References 21 publications

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

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

An improved static–analytic apparatus for vapor–liquid equilibrium ( PTxy ) measurement using modified in-situ samplers

Review of vapor-liquid equilibria of gas hydrate formers and phase equilibria of hydrates

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Product

Resources

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Phase Equilibria of H₂S-Hydrocarbons (Propane, n-Butane, and n-Pentane) Binary Systems at Low Temperatures

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

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